 

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


          programm execution  on    02/12/2025    at   11:24:00

          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  2.49935556355948  2.84185393531601
                    2  2.53303787676613  2.88015189329065


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

          POTFMTINP =  7

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

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.45957   2.49936    721   2.84185   0.020638843
           2    714   2.49239   2.53304    721   2.88015   0.020657436

          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 2.8419  1   4                     1    1   1
                                               1 Al     3 0.40
                                               2 Ti     4 0.12
                                               3 V      5 0.22
                                               4 Cr     6 0.27
     2   4   2     0    0    0 2.8802  1   4                     2    1   2
                                               5 Al     3 0.10
                                               6 Ti     4 0.38
                                               7 V      5 0.28
                                               8 Cr     6 0.23
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.4994  2.8419   1  0.400   1
     2  Ti_1    4   4  18   1   2.4994  2.8419   1  0.116   1
     3  V_1     4   5  18   1   2.4994  2.8419   1  0.218   1
     4  Cr_1    4   6  18   1   2.4994  2.8419   1  0.266   1
     5  Al_2    4   3  10   2   2.5330  2.8802   1  0.100   2
     6  Ti_2    4   4  18   2   2.5330  2.8802   1  0.384   2
     7  V_2     4   5  18   2   2.5330  2.8802   1  0.282   2
     8  Cr_2    4   6  18   2   2.5330  2.8802   1  0.234   2




 mmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmm

          FULLY relativistic calculation 

          the  BREIT interaction  will be ignored

          the  ORBITAL POLARISATION  will be ignored

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

          solver for spherical equation:     BS        


          SWS =  2.861131     ALAT =  5.810907

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

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

          TASK       = SCF       

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

 eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee

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

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

          parameters for calculation of structure constants:

          primitive vectors for Bravais lattice

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

          basis vectors in units of a

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

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

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

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



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

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

          for LMAX = 3   388 non-zero GAUNTS tabulated


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


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


 ttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttt

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

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


 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

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

          max. number of CPA iterations           20
          CPA - tolerance             0.000000100000
  

 fffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff

          FILES:

          potential :  ( 4) AlTiVCr_eta0.6.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.6.pot_new
          XC-pot    :  VWN       
          SCF-alg   :  BROYDEN2  
          SCF-niter :        2000
          SCF-mix   :          0.0500000000
          SCF-tol   :          0.0000010000
          BREIT-int :    F
          OP-scheme :  NONE      
          FULLPOT   :    F
          LLOYD     :    F
          NFCOR     :    F
          TETDEPPOT :    F


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

          set up Madelung matrix for 3D-bulk calculations

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



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

          calculate Madelung potential matrices 

          relative tolerance imposed   1.0E-12


          primitive vectors for Bravais lattice

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

          basis vectors in units of a

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

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

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

          summations converged after   1 updates for

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



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

          for ASA  NO  dipole moments expected from AVMAD

          angular momentum parameters reset to:

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



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


     for atom Al_1        Z =  13

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

     for atom Ti_1        Z =  22

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

     for atom V_1         Z =  23

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

     for atom Cr_1        Z =  24

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

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

          initializing charge density  

     charge and spin moment from input and Mattheiss construction

                             Z-Q_el     Q(corr)      m_spin
     type  1 Al_1     :     -0.0734     -0.0253      0.0000
     type  2 Ti_1     :      0.1878      0.2359      0.0000
     type  3 V_1      :      0.0916      0.1397      0.0000
     type  4 Cr_1     :     -0.2242     -0.1760      0.6000
     type  5 Al_2     :     -0.1610     -0.1128      0.0000
     type  6 Ti_2     :      0.0999      0.1481      0.0000
     type  7 V_2      :      0.0024      0.0506      0.0000
     type  8 Cr_2     :     -0.3076     -0.2595      0.6000
     sum              :     -0.0963     -0.0000      0.3000

     QION will be scaled by         1.0000

     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.02531   0.02531   0.00000    1  -0.00093   0.00065
       2   721  22  21.76410  -0.23590   0.00000    1  -0.00093   0.00065
       3   721  23  22.86027  -0.13973   0.00000    1  -0.00093   0.00065
       4   721  24  24.17603   0.17603   0.00000    1  -0.00093   0.00065
       5   721  13  13.11281   0.11281  -0.00000    2   0.00093  -0.00065
       6   721  22  21.85194  -0.14806   0.00000    2   0.00093  -0.00065
       7   721  23  22.94943  -0.05057   0.00000    2   0.00093  -0.00065
       8   721  24  24.25946   0.25946   0.00000    2   0.00093  -0.00065

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


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722491
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.674

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.277501     2     2    core     -
          Al     1  13   2  s  1/2      -6.632823     2     4    core     -
          Al     1  13   2  p  1/2      -3.877980
          Al     1  13   2  p  3/2      -3.845702     6    10    core     -

          Ti     2  22   1  s  1/2    -355.699010     2     2    core     -
          Ti     2  22   2  s  1/2     -38.192967     2     4    core     -
          Ti     2  22   2  p  1/2     -31.750467
          Ti     2  22   2  p  3/2     -31.327382     6    10    core     -
          Ti     2  22   3  s  1/2      -3.454431     2    12    core     -
          Ti     2  22   3  p  1/2      -1.773234
          Ti     2  22   3  p  3/2      -1.725434     6    18    core     -

          V      3  23   1  s  1/2    -392.049310     2     2    core     -
          V      3  23   2  s  1/2     -42.985196     2     4    core     -
          V      3  23   2  p  1/2     -36.111303
          V      3  23   2  p  3/2     -35.590922     6    10    core     -
          V      3  23   3  s  1/2      -3.974430     2    12    core     -
          V      3  23   3  p  1/2      -2.122972
          V      3  23   3  p  3/2      -2.062181     6    18    core     -

          Cr     4  24   1  s  1/2    -429.790300     2     2    core     -
          Cr     4  24   2  s  1/2     -47.577955     2     4    core     -
          Cr     4  24   2  p  1/2     -40.271793
          Cr     4  24   2  p  3/2     -39.637821     6    10    core     -
          Cr     4  24   3  s  1/2      -4.102524     2    12    core     -
          Cr     4  24   3  p  1/2      -2.086688
          Cr     4  24   3  p  3/2      -2.012124     6    18    core     -

          Al     5  13   1  s  1/2    -109.228796     2     2    core     -
          Al     5  13   2  s  1/2      -6.583248     2     4    core     -
          Al     5  13   2  p  1/2      -3.828413
          Al     5  13   2  p  3/2      -3.796128     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650535     2     2    core     -
          Ti     6  22   2  s  1/2     -38.144250     2     4    core     -
          Ti     6  22   2  p  1/2     -31.701797
          Ti     6  22   2  p  3/2     -31.278709     6    10    core     -
          Ti     6  22   3  s  1/2      -3.403700     2    12    core     -
          Ti     6  22   3  p  1/2      -1.722299
          Ti     6  22   3  p  3/2      -1.674477     6    18    core     -

          V      7  23   1  s  1/2    -391.999942     2     2    core     -
          V      7  23   2  s  1/2     -42.935606     2     4    core     -
          V      7  23   2  p  1/2     -36.061759
          V      7  23   2  p  3/2     -35.541373     6    10    core     -
          V      7  23   3  s  1/2      -3.923040     2    12    core     -
          V      7  23   3  p  1/2      -2.071344
          V      7  23   3  p  3/2      -2.010524     6    18    core     -

          Cr     8  24   1  s  1/2    -429.744921     2     2    core     -
          Cr     8  24   2  s  1/2     -47.532374     2     4    core     -
          Cr     8  24   2  p  1/2     -40.226255
          Cr     8  24   2  p  3/2     -39.592280     6    10    core     -
          Cr     8  24   3  s  1/2      -4.055316     2    12    core     -
          Cr     8  24   3  p  1/2      -2.039217
          Cr     8  24   3  p  3/2      -1.964617     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.750477 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.6_SCF_SCF_SCFSTART.dos
 *******************************************************************************


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

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

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



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


     NO thermal lattice vibrations NOR spin fluctuations to deal with

     setting of parameters and array dimensions

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


  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27750089      -345264.351    -0.997
   1   1s1/2  1/2  -1   1    -109.27750089       345264.351     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.63282316       -23312.270    -1.000
   1   2s1/2  1/2  -1   1      -6.63282316        23312.270     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  19      -3.84570198        -3538.839    -1.000
   1   2p3/2 -1/2  -2   1      -3.84570198        -1179.613    -0.333
   1   2p1/2 -1/2   1   4      -3.87798035        -5996.879     0.333
   1   2p3/2  1/2  -2   1      -3.84570198         1179.613     0.333
   1   2p1/2  1/2   1   1      -3.87798035         5996.879    -0.333
   1   2p3/2  3/2  -2   1      -3.84570198         3538.839     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    -355.69900977     -1761376.187    -0.992
   2   1s1/2  1/2  -1   1    -355.69900977      1761376.187     0.992
                                                      0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.19296700      -154137.364    -0.999
   2   2s1/2  1/2  -1   1     -38.19296700       154137.364     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.32738216       -25850.618    -0.998
   2   2p3/2 -1/2  -2   1     -31.32738216        -8616.873    -0.333
   2   2p1/2 -1/2   1   4     -31.75046657       -45075.524     0.332
   2   2p3/2  1/2  -2   1     -31.32738216         8616.873     0.333
   2   2p1/2  1/2   1   1     -31.75046657        45075.524    -0.332
   2   2p3/2  3/2  -2   1     -31.32738216        25850.618     0.998
                                                     -0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.45443073       -21128.333    -1.000
   2   3s1/2  1/2  -1   1      -3.45443073        21128.333     1.000
                                                     -0.000    -0.000

   2   3p3/2 -3/2  -2  13      -1.72543360        -2947.780    -1.000
   2   3p3/2 -1/2  -2   1      -1.72543360         -982.593    -0.333
   2   3p1/2 -1/2   1   4      -1.77323422        -5154.983     0.333
   2   3p3/2  1/2  -2   1      -1.72543360          982.593     0.333
   2   3p1/2  1/2   1   1      -1.77323422         5154.983    -0.333
   2   3p3/2  3/2  -2   1      -1.72543360         2947.780     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04931025     -2023761.276    -0.991
   3   1s1/2  1/2  -1   1    -392.04931025      2023761.276     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98519613      -180158.923    -0.998
   3   2s1/2  1/2  -1   1     -42.98519613       180158.923     0.998
                                                      0.000     0.000

   3   2p3/2 -3/2  -2   9     -35.59092156       -30280.105    -0.998
   3   2p3/2 -1/2  -2   1     -35.59092156       -10093.368    -0.333
   3   2p1/2 -1/2   1   4     -36.11130348       -53020.835     0.332
   3   2p3/2  1/2  -2   1     -35.59092156        10093.368     0.333
   3   2p1/2  1/2   1   1     -36.11130348        53020.835    -0.332
   3   2p3/2  3/2  -2   1     -35.59092156        30280.105     0.998
                                                      0.000     0.000

   3   3s1/2 -1/2  -1  10      -3.97442986       -25215.049    -1.000
   3   3s1/2  1/2  -1   1      -3.97442986        25215.049     1.000
                                                     -0.000    -0.000

   3   3p3/2 -3/2  -2  13      -2.06218118        -3562.064    -1.000
   3   3p3/2 -1/2  -2   1      -2.06218118        -1187.355    -0.333
   3   3p1/2 -1/2   1   4      -2.12297192        -6258.097     0.333
   3   3p3/2  1/2  -2   1      -2.06218118         1187.355     0.333
   3   3p1/2  1/2   1   1      -2.12297192         6258.097    -0.333
   3   3p3/2  3/2  -2   1      -2.06218118         3562.064     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    -429.79016896     -2312263.151    -0.990
   4   1s1/2  1/2  -1   2    -429.79043026      2312259.831     0.990
                                                     -3.321     0.000

   4   2s1/2 -1/2  -1   7     -47.56974755      -209199.485    -0.998
   4   2s1/2  1/2  -1   3     -47.58616408       209109.958     0.998
                                                    -89.527     0.000

   4   2p3/2 -3/2  -2   9     -39.63135106       -35211.579    -0.998
   4   2p3/2 -1/2  -2   4     -39.63560791       -11539.809    -0.350
   4   2p1/2 -1/2   1   5     -40.27396116       -62101.623     0.349
   4   2p3/2  1/2  -2   3     -39.63992096        11941.582     0.315
   4   2p1/2  1/2   1   3     -40.26974094        61715.220    -0.313
   4   2p3/2  3/2  -2   3     -39.64429252        35196.438     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.08309360       -29419.030    -1.000
   4   3s1/2  1/2  -1   3      -4.12195606        29454.288     1.000
                                                     35.258    -0.000

   4   3p3/2 -3/2  -2  15      -1.99322236        -4161.916    -1.000
   4   3p3/2 -1/2  -2   4      -2.00230989        -1139.717    -0.666
   4   3p1/2 -1/2   1   5      -2.09653233        -7613.119     0.665
   4   3p3/2  1/2  -2   4      -2.01364819         2405.996    -0.182
   4   3p1/2  1/2   1   4      -2.08514055         6338.632     0.182
   4   3p3/2  3/2  -2   3      -2.03102990         4170.209     1.000
                                                      0.084    -0.000

  ---------------------------------------------------------
                                                    -57.277
                                      (S)           -57.590
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00006177

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.22879562      -345264.478    -0.997
   5   1s1/2  1/2  -1   1    -109.22879562       345264.478     0.997
                                                     -0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.58324845       -23315.595    -1.000
   5   2s1/2  1/2  -1   1      -6.58324845        23315.595     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.79612756        -3539.571    -1.000
   5   2p3/2 -1/2  -2   1      -3.79612756        -1179.857    -0.333
   5   2p1/2 -1/2   1   4      -3.82841319        -5998.103     0.333
   5   2p3/2  1/2  -2   1      -3.79612756         1179.857     0.333
   5   2p1/2  1/2   1   1      -3.82841319         5998.103    -0.333
   5   2p3/2  3/2  -2   1      -3.79612756         3539.571     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65053506     -1761376.287    -0.992
   6   1s1/2  1/2  -1   1    -355.65053506      1761376.287     0.992
                                                     -0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14425014      -154138.564    -0.999
   6   2s1/2  1/2  -1   1     -38.14425014       154138.564     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.27870920       -25850.830    -0.998
   6   2p3/2 -1/2  -2   1     -31.27870920        -8616.943    -0.333
   6   2p1/2 -1/2   1   4     -31.70179728       -45075.885     0.332
   6   2p3/2  1/2  -2   1     -31.27870920         8616.943     0.333
   6   2p1/2  1/2   1   1     -31.70179728        45075.885    -0.332
   6   2p3/2  3/2  -2   1     -31.27870920        25850.830     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.40369960       -21134.734    -1.000
   6   3s1/2  1/2  -1   1      -3.40369960        21134.734     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  13      -1.67447712        -2947.935    -1.000
   6   3p3/2 -1/2  -2   1      -1.67447712         -982.645    -0.333
   6   3p1/2 -1/2   1   4      -1.72229873        -5155.396     0.333
   6   3p3/2  1/2  -2   1      -1.67447712          982.645     0.333
   6   3p1/2  1/2   1   1      -1.72229873         5155.396    -0.333
   6   3p3/2  3/2  -2   1      -1.67447712         2947.935     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.99994166     -2023761.370    -0.991
   7   1s1/2  1/2  -1   1    -391.99994166      2023761.370     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -42.93560563      -180160.061    -0.998
   7   2s1/2  1/2  -1   1     -42.93560563       180160.061     0.998
                                                      0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.54137322       -30280.304    -0.998
   7   2p3/2 -1/2  -2   1     -35.54137322       -10093.435    -0.333
   7   2p1/2 -1/2   1   4     -36.06175875       -53021.175     0.332
   7   2p3/2  1/2  -2   1     -35.54137322        10093.435     0.333
   7   2p1/2  1/2   1   1     -36.06175875        53021.175    -0.332
   7   2p3/2  3/2  -2   1     -35.54137322        30280.304     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.92304045       -25222.367    -1.000
   7   3s1/2  1/2  -1   1      -3.92304045        25222.367     1.000
                                                     -0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.01052442        -3562.933    -1.000
   7   3p3/2 -1/2  -2   1      -2.01052442        -1187.644    -0.333
   7   3p1/2 -1/2   1   4      -2.07134439        -6259.694     0.333
   7   3p3/2  1/2  -2   1      -2.01052442         1187.644     0.333
   7   3p1/2  1/2   1   1      -2.07134439         6259.694    -0.333
   7   3p3/2  3/2  -2   1      -2.01052442         3562.933     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -429.74479067     -2312263.229    -0.990
   8   1s1/2  1/2  -1   2    -429.74505094      2312259.922     0.990
                                                     -3.307     0.000

   8   2s1/2 -1/2  -1   7     -47.52419904      -209200.384    -0.998
   8   2s1/2  1/2  -1   3     -47.54055145       209111.204     0.998
                                                    -89.180     0.000

   8   2p3/2 -3/2  -2   9     -39.58583528       -35211.735    -0.998
   8   2p3/2 -1/2  -2   4     -39.59007571       -11540.609    -0.350
   8   2p1/2 -1/2   1   5     -40.22841491       -62101.232     0.349
   8   2p3/2  1/2  -2   3     -39.59437190        11940.810     0.315
   8   2p1/2  1/2   1   3     -40.22421119        61716.341    -0.314
   8   2p3/2  3/2  -2   3     -39.59872613        35196.653     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.03595426       -29426.956    -1.000
   8   3s1/2  1/2  -1   3      -4.07467837        29461.986     1.000
                                                     35.030    -0.000

   8   3p3/2 -3/2  -2  15      -1.94577949        -4163.239    -1.000
   8   3p3/2 -1/2  -2   4      -1.95484686        -1140.105    -0.665
   8   3p1/2 -1/2   1   5      -2.04901698        -7615.455     0.664
   8   3p3/2  1/2  -2   4      -1.96615504         2401.532    -0.180
   8   3p1/2  1/2   1   4      -2.03765570         6345.854     0.180
   8   3p3/2  3/2  -2   3      -1.98345791         4171.488     1.000
                                                      0.075    -0.000

  ---------------------------------------------------------
                                                    -57.154
                                      (S)           -57.458
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005567


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0411133685
                  INT       -0.0411133685     RAT   1.0000000000
 IT   1  spin     DNS        0.0000935518
                  INT        0.0000935518     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017445
                  INT        0.0000017445     RAT   1.0000000000
 IT   2  charge   DNS       -0.0207594314
                  INT       -0.0207594314     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003350156
                  INT       -0.0003350156     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000044761
                  INT        0.0000044761     RAT   1.0000000000
 IT   3  charge   DNS       -0.0226549890
                  INT       -0.0226549890     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004344201
                  INT       -0.0004344201     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000010435
                  INT       -0.0000010435     RAT   1.0000000000
 IT   4  charge   DNS       -0.0776998811
                  INT       -0.0776998811     RAT   1.0000000000
 IT   4  spin     DNS        0.0002785493
                  INT        0.0002785493     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000264394
                  INT       -0.0000264394     RAT   1.0000000000
 IT   5  charge   DNS       -0.0426570671
                  INT       -0.0426570671     RAT   1.0000000000
 IT   5  spin     DNS        0.0003339240
                  INT        0.0003339240     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000040651
                  INT        0.0000040651     RAT   0.9999999999
 IT   6  charge   DNS       -0.0747595636
                  INT       -0.0747595636     RAT   1.0000000000
 IT   6  spin     DNS        0.0022201064
                  INT        0.0022201064     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000383407
                  INT        0.0000383407     RAT   1.0000000000
 IT   7  charge   DNS       -0.0584308074
                  INT       -0.0584308074     RAT   1.0000000000
 IT   7  spin     DNS        0.0033850654
                  INT        0.0033850654     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000766269
                  INT        0.0000766269     RAT   1.0000000000
 IT   8  charge   DNS       -0.0781511697
                  INT       -0.0781511697     RAT   1.0000000000
 IT   8  spin     DNS       -0.0015293699
                  INT       -0.0015293699     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000205014
                  INT        0.0000205014     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.6961287048
 <SCF>:     TOTDOSEF    27.3694145927  TOTDOSEFX   27.3694145927

 <CHRDNS>:  TOTNOS       8.6961287048  DQ          -0.3038712952
 <CHRDNS>:  TOTDOS      27.3694145927  TOTDOSX     27.3694145927


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.30387130 els.
 E_F CORRECTION      0.01110259
 NEW FERMI ENERGY    0.76157952


  33 E= 0.7616 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1701   1.0383   -0.0007  -0.0010   0.00000  0.00000    -3.16 s     -0.00
  p    1.6054   1.5500   -0.0167   0.0010   0.00003  0.00001    -0.01 ns    -0.00
  d    1.8163   0.3760    0.0181   0.0022   0.00009  0.00002    -0.02 cor   -0.00
  f    0.4688   0.0714    0.0039   0.0005  -0.00009  0.00000   -0.01
 sum   4.0606   3.0358    0.0047   0.0028   0.00004  0.00003    -3.20 v+c   -3.20
 E_band         1.42984597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7616 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1523   0.6465   -0.0013  -0.0003   0.00000  0.00000    -2.23 s      0.00
  p    1.6505   0.8614   -0.0113   0.0027   0.00032  0.00001    -0.00 ns    -0.00
  d    8.2041   5.0356   -0.0529  -0.0061  -0.00444  0.00002     0.00 cor   -0.00
  f    0.5321   0.0860    0.0046   0.0007  -0.00013  0.00000   -0.01
 sum  10.5389   6.6296   -0.0610  -0.0031  -0.00426  0.00004    -2.24 v+c   -2.24
 E_band         3.87801793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7616 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1532   0.6878   -0.0013  -0.0004   0.00000  0.00000    -2.80 s      0.00
  p    1.6127   0.9249   -0.0123   0.0025   0.00028  0.00002    -0.00 ns     0.00
  d    9.7916   5.7592   -0.0506  -0.0090  -0.00563 -0.00003    -0.00 cor    0.00
  f    0.5091   0.0815    0.0045   0.0006  -0.00013  0.00000   -0.01
 sum  12.0667   7.4534   -0.0597  -0.0062  -0.00548 -0.00001    -2.81 v+c   -2.81
 E_band         4.35034329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7616 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1862   0.5685   -0.0030   0.0053   0.00000 -0.00000    28.81 s    -57.59
  p    1.7326   0.6990   -0.0095   0.0111   0.00052 -0.00005    -0.18 ns     0.31
  d    8.7685   1.1023    0.8393   0.0866  -0.03069 -0.00161    -0.76 cor  -57.28
  f    0.4097   0.0679    0.0062   0.0008  -0.00010  0.00001   -0.01
 sum  11.0970   2.4377    0.8329   0.1038  -0.03027 -0.00166    27.86 v+c  -29.42
 E_band         1.43813476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7616 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4948   0.9883   -0.0118  -0.0007   0.00000  0.00000    -2.41 s     -0.00
  p    2.0335   1.4225    0.0030   0.0042   0.00021  0.00002    -0.02 ns    -0.00
  d    1.2064   0.3757    0.0210   0.0022   0.00069  0.00003    -0.02 cor   -0.00
  f    0.2402   0.0688    0.0016   0.0004   0.00021  0.00001   -0.01
 sum   3.9749   2.8552    0.0137   0.0061   0.00111  0.00005    -2.46 v+c   -2.46
 E_band         1.33573256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7616 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3698   0.6080   -0.0040   0.0004   0.00000 -0.00000     1.15 s     -0.00
  p    1.6315   0.8260    0.0282   0.0045   0.00045  0.00001    -0.03 ns    -0.00
  d   20.2234   4.0569    0.1187   0.0121   0.00072  0.00021     0.01 cor   -0.00
  f    0.2926   0.0823    0.0023   0.0005   0.00022  0.00001   -0.01
 sum  22.5173   5.5733    0.1452   0.0175   0.00139  0.00022     1.12 v+c    1.12
 E_band         3.27593929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7616 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3827   0.6448   -0.0047   0.0003   0.00000 -0.00000     0.51 s     -0.00
  p    1.6582   0.8779    0.0258   0.0045   0.00046  0.00001    -0.03 ns    -0.00
  d   27.9620   4.8788   -0.0964   0.0098   0.00565  0.00047     0.11 cor   -0.00
  f    0.2772   0.0781    0.0022   0.0005   0.00021  0.00001   -0.01
 sum  30.2801   6.4796   -0.0732   0.0151   0.00632  0.00049     0.58 v+c    0.58
 E_band         3.87069235 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7616 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4128   0.5228   -0.0020   0.0061  -0.00000 -0.00000    29.43 s    -57.46
  p    1.5748   0.6655    0.0425   0.0115   0.00037 -0.00005    -0.18 ns     0.30
  d    3.5937   0.8418    0.2917   0.0482  -0.00514 -0.00065    -0.35 cor  -57.15
  f    0.2353   0.0656    0.0029   0.0006   0.00016  0.00001   -0.01
 sum   5.8167   2.0957    0.3351   0.0664  -0.00461 -0.00069    28.89 v+c  -28.26
 E_band         1.17870935 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3694   9.0000             0.0541           -0.00036
 E_band         5.11162712 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.035750867015032     
 <SCF>:   QEL    24.629645642862993     
 <SCF>:   QEL    25.453411264405375     
 <SCF>:   QEL    20.437673429926836     
 <SCF>:   QEL    12.855230221734425     
 <SCF>:   QEL    23.573258488596256     
 <SCF>:   QEL    24.479607354892302     
 <SCF>:   QEL    20.095696470512017     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.03575   0.03575  -0.00000    1  -0.09244   0.06476
       2   721  22  24.62965   2.62965  -0.00000    1  -0.09244   0.06476
       3   721  23  25.45341   2.45341   0.00000    1  -0.09244   0.06476
       4   721  24  20.43767  -3.56233  -0.00000    1  -0.09244   0.06476
       5   721  13  12.85523  -0.14477   0.00000    2   0.09244  -0.06476
       6   721  22  23.57326   1.57326   0.00000    2   0.09244  -0.06476
       7   721  23  24.47961   1.47961   0.00000    2   0.09244  -0.06476
       8   721  24  20.09570  -3.90430   0.00000    2   0.09244  -0.06476

     total energy       -3082.89417241

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.759980
 *******************************************************************************

     rms-error for type  1:  V =  1.1894D+00     B =  3.4046D-03
     rms-error for type  2:  V =  3.3981D+01     B =  2.9346D-03
     rms-error for type  3:  V =  3.0979D+01     B =  2.8547D-03
     rms-error for type  4:  V =  4.3102D+01     B =  5.9485D-02
     rms-error for type  5:  V =  3.6882D+00     B =  5.7999D-03
     rms-error for type  6:  V =  1.9515D+01     B =  7.8233D-03
     rms-error for type  7:  V =  1.7302D+01     B =  7.0545D-03
     rms-error for type  8:  V =  5.1331D+01     B =  6.8823D-02
     iter.   1     average:  V =  5.1331D+01     B =  6.8823D-02

     execution time for last iteration        11.919 sec


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


 *******************************************************************************
   1 ERR 0.513E+02 0.688E-01 EF  0.76158  0.01110 D  27.369 M   0.0541  -0.0004
     ETOT      -3082.89417241    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.538

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.279014     2     2    core     -
          Al     1  13   2  s  1/2      -6.633793     2     4    core     -
          Al     1  13   2  p  1/2      -3.878910
          Al     1  13   2  p  3/2      -3.846626     6    10    core     -

          Ti     2  22   1  s  1/2    -355.462022     2     2    core     -
          Ti     2  22   2  s  1/2     -37.961420     2     4    core     -
          Ti     2  22   2  p  1/2     -31.517869
          Ti     2  22   2  p  3/2     -31.094868     6    10    core     -
          Ti     2  22   3  s  1/2      -3.261245     2    12    core     -
          Ti     2  22   3  p  1/2      -1.585419
          Ti     2  22   3  p  3/2      -1.538209     6    18    core     -

          V      3  23   1  s  1/2    -391.824175     2     2    core     -
          V      3  23   2  s  1/2     -42.765211     2     4    core     -
          V      3  23   2  p  1/2     -35.890261
          V      3  23   2  p  3/2     -35.369967     6    10    core     -
          V      3  23   3  s  1/2      -3.791070     2    12    core     -
          V      3  23   3  p  1/2      -1.943920
          V      3  23   3  p  3/2      -1.883712     6    18    core     -

          Cr     4  24   1  s  1/2    -430.187780     2     2    core     -
          Cr     4  24   2  s  1/2     -47.967216     2     4    core     -
          Cr     4  24   2  p  1/2     -40.663165
          Cr     4  24   2  p  3/2     -40.029004     6    10    core     -
          Cr     4  24   3  s  1/2      -4.411187     2    12    core     -
          Cr     4  24   3  p  1/2      -2.387231
          Cr     4  24   3  p  3/2      -2.311337     6    18    core     -

          Al     5  13   1  s  1/2    -109.252823     2     2    core     -
          Al     5  13   2  s  1/2      -6.605235     2     4    core     -
          Al     5  13   2  p  1/2      -3.850434
          Al     5  13   2  p  3/2      -3.818137     6    10    core     -

          Ti     6  22   1  s  1/2    -355.520752     2     2    core     -
          Ti     6  22   2  s  1/2     -38.017574     2     4    core     -
          Ti     6  22   2  p  1/2     -31.574540
          Ti     6  22   2  p  3/2     -31.151498     6    10    core     -
          Ti     6  22   3  s  1/2      -3.297161     2    12    core     -
          Ti     6  22   3  p  1/2      -1.618601
          Ti     6  22   3  p  3/2      -1.571093     6    18    core     -

          V      7  23   1  s  1/2    -391.882153     2     2    core     -
          V      7  23   2  s  1/2     -42.820483     2     4    core     -
          V      7  23   2  p  1/2     -35.946104
          V      7  23   2  p  3/2     -35.425763     6    10    core     -
          V      7  23   3  s  1/2      -3.825705     2    12    core     -
          V      7  23   3  p  1/2      -1.976155
          V      7  23   3  p  3/2      -1.915625     6    18    core     -

          Cr     8  24   1  s  1/2    -430.180349     2     2    core     -
          Cr     8  24   2  s  1/2     -47.958814     2     4    core     -
          Cr     8  24   2  p  1/2     -40.654951
          Cr     8  24   2  p  3/2     -40.020774     6    10    core     -
          Cr     8  24   3  s  1/2      -4.396780     2    12    core     -
          Cr     8  24   3  p  1/2      -2.372121
          Cr     8  24   3  p  3/2      -2.296117     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27901444      -345265.221    -0.997
   1   1s1/2  1/2  -1   2    -109.27901369       345265.219     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.63379379       -23315.065    -1.000
   1   2s1/2  1/2  -1   2      -6.63379317        23315.065     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.84662626        -3539.446    -1.000
   1   2p3/2 -1/2  -2   3      -3.84662605        -1179.834    -0.333
   1   2p1/2 -1/2   1   6      -3.87890992        -5997.873     0.333
   1   2p3/2  1/2  -2   6      -3.84662585         1179.797     0.333
   1   2p1/2  1/2   1   2      -3.87891012         5997.911    -0.333
   1   2p3/2  3/2  -2   2      -3.84662564         3539.446     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    -355.46202115     -1761373.933    -0.992
   2   1s1/2  1/2  -1   2    -355.46202208      1761373.928     0.992
                                                     -0.005     0.000

   2   2s1/2 -1/2  -1   8     -37.96142432      -154109.438    -0.999
   2   2s1/2  1/2  -1   2     -37.96141664       154109.483     0.999
                                                      0.045    -0.000

   2   2p3/2 -3/2  -2  10     -31.09487126       -25845.710    -0.998
   2   2p3/2 -1/2  -2   3     -31.09486938        -8615.334    -0.333
   2   2p1/2 -1/2   1   5     -31.51786763       -45067.098     0.332
   2   2p3/2  1/2  -2   2     -31.09486751         8615.142     0.333
   2   2p1/2  1/2   1   2     -31.51786946        45067.282    -0.332
   2   2p3/2  3/2  -2   2     -31.09486563        25845.718     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.26125512       -20987.898    -1.000
   2   3s1/2  1/2  -1   3      -3.26123555        20987.880     1.000
                                                     -0.018     0.000

   2   3p3/2 -3/2  -2  14      -1.53821795        -2913.634    -1.000
   2   3p3/2 -1/2  -2   3      -1.53821181         -971.530    -0.333
   2   3p1/2 -1/2   1   5      -1.58541546        -5096.490     0.333
   2   3p3/2  1/2  -2   3      -1.53820567          970.891     0.334
   2   3p1/2  1/2   1   3      -1.58542164         5097.135    -0.333
   2   3p3/2  3/2  -2   3      -1.53819953         2913.629     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:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.82417512     -2023759.317    -0.991
   3   1s1/2  1/2  -1   1    -391.82417562      2023759.314     0.991
                                                     -0.003     0.000

   3   2s1/2 -1/2  -1   7     -42.76521800      -180130.538    -0.998
   3   2s1/2  1/2  -1   2     -42.76520495       180130.610     0.998
                                                      0.072    -0.000

   3   2p3/2 -3/2  -2   9     -35.36997219       -30275.201    -0.998
   3   2p3/2 -1/2  -2   3     -35.36996886       -10091.898    -0.333
   3   2p1/2 -1/2   1   5     -35.89025923       -53012.341     0.332
   3   2p3/2  1/2  -2   7     -35.36996553        10091.573     0.333
   3   2p1/2  1/2   1   2     -35.89026248        53012.653    -0.332
   3   2p3/2  3/2  -2   2     -35.36996220        30275.214     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.79108571       -25076.319    -1.000
   3   3s1/2  1/2  -1   3      -3.79105487        25076.286     1.000
                                                     -0.033     0.000

   3   3p3/2 -3/2  -2  14      -1.88372635        -3529.195    -1.000
   3   3p3/2 -1/2  -2   3      -1.88371654        -1176.882    -0.333
   3   3p1/2 -1/2   1   5      -1.94391526        -6201.421     0.333
   3   3p3/2  1/2  -2   3      -1.88370674         1175.912     0.334
   3   3p1/2  1/2   1   3      -1.94392512         6202.399    -0.333
   3   3p3/2  3/2  -2   3      -1.88369694         3529.186     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.036
                                      (S)             0.037
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.18765883     -2312262.559    -0.990
   4   1s1/2  1/2  -1   2    -430.18790052      2312259.408     0.990
                                                     -3.151     0.000

   4   2s1/2 -1/2  -1   7     -47.95937569      -209260.478    -0.998
   4   2s1/2  1/2  -1   3     -47.97505882       209174.862     0.998
                                                    -85.616     0.000

   4   2p3/2 -3/2  -2   9     -40.02282564       -35221.428    -0.998
   4   2p3/2 -1/2  -2   4     -40.02689312       -11551.729    -0.350
   4   2p1/2 -1/2   1   5     -40.66523341       -62110.726     0.349
   4   2p3/2  1/2  -2   3     -40.03101188        11935.384     0.315
   4   2p1/2  1/2   1   3     -40.66120340        61741.765    -0.314
   4   2p3/2  3/2  -2   3     -40.03518393        35206.954     0.998
                                                      0.219     0.000

   4   3s1/2 -1/2  -1  10      -4.39256377       -29734.794    -1.000
   4   3s1/2  1/2  -1   3      -4.42981045        29767.767     1.000
                                                     32.973    -0.000

   4   3p3/2 -3/2  -2  13      -2.29318089        -4235.094    -1.000
   4   3p3/2 -1/2  -2   4      -2.30206273        -1160.558    -0.653
   4   3p1/2 -1/2   1   5      -2.39653209        -7741.142     0.652
   4   3p3/2  1/2  -2   4      -2.31307112         2371.715    -0.153
   4   3p1/2  1/2   1   4      -2.38547494         6522.465     0.153
   4   3p3/2  3/2  -2   3      -2.32949537         4242.668     1.000
                                                      0.054    -0.000

  ---------------------------------------------------------
                                                    -55.521
                                      (S)           -55.794
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004652

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25282305      -345266.208    -0.997
   5   1s1/2  1/2  -1   2    -109.25282381       345266.202     0.997
                                                     -0.006     0.000

   5   2s1/2 -1/2  -1  12      -6.60523399       -23320.935    -1.000
   5   2s1/2  1/2  -1   2      -6.60523523        23320.935     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.81813572        -3540.794    -1.000
   5   2p3/2 -1/2  -2   3      -3.81813628        -1180.213    -0.333
   5   2p1/2 -1/2   1   5      -3.85043423        -6000.203     0.333
   5   2p3/2  1/2  -2   3      -3.81813684         1180.316     0.333
   5   2p1/2  1/2   1   3      -3.85043367         6000.101    -0.333
   5   2p3/2  3/2  -2   2      -3.81813740         3540.794     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.52075063     -1761374.904    -0.992
   6   1s1/2  1/2  -1   2    -355.52075281      1761374.894     0.992
                                                     -0.011     0.000

   6   2s1/2 -1/2  -1   8     -38.01756842      -154123.725    -0.999
   6   2s1/2  1/2  -1   2     -38.01757955       154123.677     0.999
                                                     -0.049     0.000

   6   2p3/2 -3/2  -2  10     -31.15149314       -25848.180    -0.998
   6   2p3/2 -1/2  -2   3     -31.15149638        -8615.893    -0.333
   6   2p1/2 -1/2   1   5     -31.57454187       -45071.531     0.332
   6   2p3/2  1/2  -2   3     -31.15149962         8616.225     0.333
   6   2p1/2  1/2   1   2     -31.57453867        45071.207    -0.332
   6   2p3/2  3/2  -2   2     -31.15150286        25848.172     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.29714525       -21060.356    -1.000
   6   3s1/2  1/2  -1   3      -3.29717697        21060.362     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -1.57107721        -2929.757    -1.000
   6   3p3/2 -1/2  -2   3      -1.57108784         -976.034    -0.334
   6   3p1/2 -1/2   1   5      -1.61860676        -5124.997     0.334
   6   3p3/2  1/2  -2   3      -1.57109848          977.139     0.333
   6   3p1/2  1/2   1   3      -1.61859612         5123.892    -0.332
   6   3p3/2  3/2  -2   3      -1.57110913         2929.757     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.052
                                      (S)            -0.053
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000040

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.88215251     -2023760.333    -0.991
   7   1s1/2  1/2  -1   2    -391.88215424      2023760.324     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -42.82047843      -180146.297    -0.998
   7   2s1/2  1/2  -1   2     -42.82048822       180146.252     0.998
                                                     -0.044     0.000

   7   2p3/2 -3/2  -2   9     -35.42575832       -30277.888    -0.998
   7   2p3/2 -1/2  -2   3     -35.42576113       -10092.491    -0.333
   7   2p1/2 -1/2   1   5     -35.94610570       -53017.185     0.332
   7   2p3/2  1/2  -2   7     -35.42576394        10092.765     0.333
   7   2p1/2  1/2   1   2     -35.94610293        53016.917    -0.332
   7   2p3/2  3/2  -2   2     -35.42576675        30277.881     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -3.82569205       -25153.716    -1.000
   7   3s1/2  1/2  -1   3      -3.82571783        25153.726     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -1.91561207        -3546.547    -1.000
   7   3p3/2 -1/2  -2   3      -1.91562070        -1181.756    -0.334
   7   3p1/2 -1/2   1   5      -1.97615975        -6232.135     0.333
   7   3p3/2  1/2  -2   3      -1.91562933         1182.609     0.333
   7   3p1/2  1/2   1   3      -1.97615111         6231.282    -0.333
   7   3p3/2  3/2  -2   3      -1.91563797         3546.547     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.044
                                      (S)            -0.044
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.18022852     -2312263.196    -0.990
   8   1s1/2  1/2  -1   2    -430.18046863      2312260.066     0.990
                                                     -3.130     0.000

   8   2s1/2 -1/2  -1   7     -47.95102385      -209265.150    -0.998
   8   2s1/2  1/2  -1   3     -47.96660477       209180.101     0.998
                                                    -85.049     0.000

   8   2p3/2 -3/2  -2   9     -40.01463559       -35222.245    -0.998
   8   2p3/2 -1/2  -2   4     -40.01867688       -11553.198    -0.349
   8   2p1/2 -1/2   1   5     -40.65700567       -62111.073     0.348
   8   2p3/2  1/2  -2   3     -40.02276878        11934.349     0.315
   8   2p1/2  1/2   1   3     -40.65300192        61744.518    -0.314
   8   2p3/2  3/2  -2   3     -40.02691328        35207.866     0.998
                                                      0.217     0.000

   8   3s1/2 -1/2  -1  10      -4.37827939       -29759.834    -1.000
   8   3s1/2  1/2  -1   3      -4.41528099        29792.549     1.000
                                                     32.715    -0.000

   8   3p3/2 -3/2  -2  13      -2.27807702        -4240.551    -1.000
   8   3p3/2 -1/2  -2   4      -2.28692221        -1162.239    -0.651
   8   3p1/2 -1/2   1   5      -2.38134209        -7750.595     0.651
   8   3p3/2  1/2  -2   4      -2.29787515         2364.801    -0.149
   8   3p1/2  1/2   1   4      -2.37034088         6540.567     0.149
   8   3p3/2  3/2  -2   3      -2.31415874         4248.061     1.000
                                                      0.044    -0.000

  ---------------------------------------------------------
                                                    -55.202
                                      (S)           -55.463
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004052


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0380798603
                  INT       -0.0380798603     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010680325
                  INT       -0.0010680325     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000096111
                  INT        0.0000096111     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241262658
                  INT       -0.0241262658     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006665874
                  INT       -0.0006665874     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002485476
                  INT       -0.0002485476     RAT   1.0000000000
 IT   3  charge   DNS       -0.0164970905
                  INT       -0.0164970905     RAT   1.0000000000
 IT   3  spin     DNS       -0.0020221034
                  INT       -0.0020221034     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001822138
                  INT       -0.0001822138     RAT   1.0000000000
 IT   4  charge   DNS        0.0033801566
                  INT        0.0033801566     RAT   1.0000000000
 IT   4  spin     DNS       -0.0061031151
                  INT       -0.0061031151     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001384133
                  INT        0.0001384133     RAT   1.0000000000
 IT   5  charge   DNS       -0.0367647991
                  INT       -0.0367647991     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008258084
                  INT       -0.0008258084     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000155712
                  INT       -0.0000155712     RAT   1.0000000000
 IT   6  charge   DNS       -0.0535005703
                  INT       -0.0535005703     RAT   1.0000000000
 IT   6  spin     DNS       -0.0043619527
                  INT       -0.0043619527     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000343469
                  INT       -0.0000343469     RAT   1.0000000000
 IT   7  charge   DNS       -0.0563635376
                  INT       -0.0563635376     RAT   1.0000000000
 IT   7  spin     DNS       -0.0056500811
                  INT       -0.0056500811     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000179066
                  INT       -0.0000179066     RAT   1.0000000000
 IT   8  charge   DNS       -0.0402450030
                  INT       -0.0402450030     RAT   1.0000000000
 IT   8  spin     DNS        0.0020784441
                  INT        0.0020784441     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005601506
                  INT       -0.0005601506     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0688823351
 <SCF>:     TOTDOSEF    25.8753216471  TOTDOSEFX   25.8753216471

 <CHRDNS>:  TOTNOS       9.0688823351  DQ           0.0688823351
 <CHRDNS>:  TOTDOS      25.8753216471  TOTDOSX     25.8753216471


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.06888234 els.
 E_F CORRECTION     -0.00266209
 NEW FERMI ENERGY    0.75891743


  33 E= 0.7589 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1205   1.0423    0.0048  -0.0023  -0.00000  0.00000    -6.11 s     -0.00
  p    1.0985   1.5857   -0.0111  -0.0092   0.00078 -0.00001     0.04 ns     0.00
  d    1.5623   0.3647    0.0236   0.0020  -0.00327 -0.00006    -0.02 cor   -0.00
  f    0.3686   0.0651    0.0001   0.0008  -0.00075  0.00003   -0.01
 sum   3.1499   3.0578    0.0174  -0.0087  -0.00324 -0.00003    -6.10 v+c   -6.11
 E_band         1.45910931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7589 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1281   0.5811    0.0005  -0.0023  -0.00000  0.00000   -11.56 s      0.02
  p    1.6052   0.7516   -0.1378  -0.0032   0.00110 -0.00005    -0.03 ns    -0.00
  d   14.8258   2.5902   -0.7893  -0.0085   0.03148 -0.00136    -0.24 cor    0.02
  f    0.3776   0.0741    0.0002   0.0007  -0.00061  0.00003   -0.01
 sum  16.9366   3.9969   -0.9265  -0.0133   0.03197 -0.00137   -11.84 v+c  -11.81
 E_band         2.45552410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7589 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1262   0.6229    0.0010  -0.0024  -0.00000  0.00000   -11.78 s      0.04
  p    1.4832   0.8177   -0.1118  -0.0041   0.00107 -0.00004    -0.00 ns    -0.00
  d   16.5834   3.0073   -0.9000  -0.0173   0.04506 -0.00103    -0.20 cor    0.04
  f    0.3662   0.0705    0.0000   0.0007  -0.00062  0.00003   -0.01
 sum  18.5591   4.5185   -1.0108  -0.0230   0.04551 -0.00103   -12.00 v+c  -11.96
 E_band         2.78953203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7589 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1216   0.6884    0.0009   0.0036  -0.00000 -0.00000    24.56 s    -55.79
  p    1.3603   0.9241   -0.0943   0.0052   0.00106 -0.00010    -0.18 ns     0.27
  d   12.2564   4.8959   -1.2331   0.2943   0.07902 -0.00151    -1.63 cor  -55.52
  f    0.3663   0.0691    0.0019   0.0010  -0.00062  0.00004   -0.01
 sum  14.1046   6.5775   -1.3246   0.3041   0.07946 -0.00158    22.74 v+c  -32.78
 E_band         4.03853116 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7589 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2386   1.0035    0.0130  -0.0026  -0.00000  0.00000    -6.95 s     -0.01
  p    1.1944   1.5176   -0.0054  -0.0090   0.00040  0.00001     0.04 ns    -0.00
  d    1.7849   0.3977   -0.0903   0.0026  -0.00342 -0.00021    -0.03 cor   -0.01
  f    0.3083   0.0683   -0.0164   0.0010  -0.00096 -0.00000   -0.01
 sum   3.5262   2.9872   -0.0991  -0.0081  -0.00399 -0.00021    -6.95 v+c   -6.96
 E_band         1.41512982 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7589 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5758    0.0041  -0.0021  -0.00000  0.00000   -10.42 s     -0.05
  p    1.4440   0.8052   -0.0879  -0.0034   0.00031 -0.00001     0.02 ns     0.00
  d   11.1283   2.6713   -0.2513  -0.0317   0.00745 -0.00046    -0.00 cor   -0.05
  f    0.3488   0.0780   -0.0176   0.0010  -0.00104 -0.00001   -0.01
 sum  13.1145   4.1303   -0.3527  -0.0362   0.00671 -0.00048   -10.42 v+c  -10.47
 E_band         2.45428194 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7589 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1971   0.6138    0.0048  -0.0023  -0.00000  0.00000   -10.98 s     -0.04
  p    1.3800   0.8616   -0.0736  -0.0041   0.00031 -0.00000     0.03 ns     0.00
  d   14.1527   3.0813   -0.1691  -0.0408   0.00272 -0.00026     0.06 cor   -0.04
  f    0.3338   0.0743   -0.0171   0.0010  -0.00100 -0.00001   -0.01
 sum  16.0636   4.6310   -0.2549  -0.0461   0.00202 -0.00027   -10.90 v+c  -10.94
 E_band         2.77439559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7589 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.6600    0.0052   0.0037  -0.00000 -0.00000    23.03 s    -55.46
  p    1.3341   0.9296   -0.0691   0.0051   0.00038 -0.00007    -0.14 ns     0.26
  d   19.2218   4.2698    0.9734   0.3658   0.07430 -0.00671    -3.94 cor  -55.20
  f    0.3246   0.0722   -0.0156   0.0013  -0.00097 -0.00000   -0.01
 sum  21.0811   5.9316    0.8939   0.3758   0.07371 -0.00678    18.94 v+c  -36.26
 E_band         3.59855138 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.8753   9.0000             0.1311           -0.00268
 E_band         5.25918192 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.057807910011523     
 <SCF>:   QEL    21.996947678356058     
 <SCF>:   QEL    22.518508733564246     
 <SCF>:   QEL    24.577548709423635     
 <SCF>:   QEL    12.987159567278393     
 <SCF>:   QEL    22.130282402131577     
 <SCF>:   QEL    22.631045196993121     
 <SCF>:   QEL    23.931580533167182     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.05781   0.05781   0.00000    1   0.07125  -0.04991
       2   721  22  21.99695  -0.00305  -0.00000    1   0.07125  -0.04991
       3   721  23  22.51851  -0.48149  -0.00000    1   0.07125  -0.04991
       4   721  24  24.57755   0.57755   0.00000    1   0.07125  -0.04991
       5   721  13  12.98716  -0.01284   0.00000    2  -0.07125   0.04991
       6   721  22  22.13028   0.13028   0.00000    2  -0.07125   0.04991
       7   721  23  22.63105  -0.36895  -0.00000    2  -0.07125   0.04991
       8   721  24  23.93158  -0.06842   0.00000    2  -0.07125   0.04991

     total energy       -3090.11952272

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768495
 *******************************************************************************

     rms-error for type  1:  V =  1.9265D-01     B =  4.8149D-03
     rms-error for type  2:  V =  2.4761D-01     B =  4.4806D-03
     rms-error for type  3:  V =  6.5937D+00     B =  6.8527D-03
     rms-error for type  4:  V =  5.4836D+00     B =  5.7292D-02
     rms-error for type  5:  V =  2.5874D-01     B =  4.6783D-03
     rms-error for type  6:  V =  3.0436D+00     B =  1.1333D-02
     rms-error for type  7:  V =  4.2129D+00     B =  1.2590D-02
     rms-error for type  8:  V =  1.4172D+00     B =  3.9157D-02
     iter.   2     average:  V =  6.5937D+00     B =  5.7292D-02

     execution time for last iteration         9.618 sec


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


 *******************************************************************************
   2 ERR 0.659E+01 0.573E-01 EF  0.75892 -0.00266 D  25.875 M   0.1311  -0.0027
     ETOT      -3090.11952272    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.545

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.283773     2     2    core     -
          Al     1  13   2  s  1/2      -6.638336     2     4    core     -
          Al     1  13   2  p  1/2      -3.883400
          Al     1  13   2  p  3/2      -3.851111     6    10    core     -

          Ti     2  22   1  s  1/2    -355.478567     2     2    core     -
          Ti     2  22   2  s  1/2     -37.977022     2     4    core     -
          Ti     2  22   2  p  1/2     -31.533669
          Ti     2  22   2  p  3/2     -31.110652     6    10    core     -
          Ti     2  22   3  s  1/2      -3.269365     2    12    core     -
          Ti     2  22   3  p  1/2      -1.592795
          Ti     2  22   3  p  3/2      -1.545499     6    18    core     -

          V      3  23   1  s  1/2    -391.899615     2     2    core     -
          V      3  23   2  s  1/2     -42.838185     2     4    core     -
          V      3  23   2  p  1/2     -35.963786
          V      3  23   2  p  3/2     -35.443445     6    10    core     -
          V      3  23   3  s  1/2      -3.843984     2    12    core     -
          V      3  23   3  p  1/2      -1.994816
          V      3  23   3  p  3/2      -1.934327     6    18    core     -

          Cr     4  24   1  s  1/2    -430.165886     2     2    core     -
          Cr     4  24   2  s  1/2     -47.948597     2     4    core     -
          Cr     4  24   2  p  1/2     -40.644166
          Cr     4  24   2  p  3/2     -40.010032     6    10    core     -
          Cr     4  24   3  s  1/2      -4.392742     2    12    core     -
          Cr     4  24   3  p  1/2      -2.368668
          Cr     4  24   3  p  3/2      -2.292759     6    18    core     -

          Al     5  13   1  s  1/2    -109.261251     2     2    core     -
          Al     5  13   2  s  1/2      -6.612549     2     4    core     -
          Al     5  13   2  p  1/2      -3.857741
          Al     5  13   2  p  3/2      -3.825436     6    10    core     -

          Ti     6  22   1  s  1/2    -355.521025     2     2    core     -
          Ti     6  22   2  s  1/2     -38.017623     2     4    core     -
          Ti     6  22   2  p  1/2     -31.574672
          Ti     6  22   2  p  3/2     -31.151621     6    10    core     -
          Ti     6  22   3  s  1/2      -3.292484     2    12    core     -
          Ti     6  22   3  p  1/2      -1.613501
          Ti     6  22   3  p  3/2      -1.565942     6    18    core     -

          V      7  23   1  s  1/2    -391.941558     2     2    core     -
          V      7  23   2  s  1/2     -42.878132     2     4    core     -
          V      7  23   2  p  1/2     -36.004181
          V      7  23   2  p  3/2     -35.483801     6    10    core     -
          V      7  23   3  s  1/2      -3.866311     2    12    core     -
          V      7  23   3  p  1/2      -2.015055
          V      7  23   3  p  3/2      -1.954286     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219171     2     2    core     -
          Cr     8  24   2  s  1/2     -47.999450     2     4    core     -
          Cr     8  24   2  p  1/2     -40.695552
          Cr     8  24   2  p  3/2     -40.061372     6    10    core     -
          Cr     8  24   3  s  1/2      -4.425465     2    12    core     -
          Cr     8  24   3  p  1/2      -2.399506
          Cr     8  24   3  p  3/2      -2.323289     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28377664      -345265.854    -0.997
   1   1s1/2  1/2  -1   2    -109.28377012       345265.862     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.63833935       -23317.138    -1.000
   1   2s1/2  1/2  -1   2      -6.63833167        23317.136     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.85111591        -3539.888    -1.000
   1   2p3/2 -1/2  -2   3      -3.85111286        -1180.242    -0.333
   1   2p1/2 -1/2   1   5      -3.88339800        -5998.350     0.333
   1   2p3/2  1/2  -2   2      -3.85110982         1179.684     0.333
   1   2p1/2  1/2   1   3      -3.88340104         5998.908    -0.333
   1   2p3/2  3/2  -2   2      -3.85110678         3539.889     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    -355.47856808     -1761374.352    -0.992
   2   1s1/2  1/2  -1   2    -355.47856658      1761374.350     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -37.97703093      -154115.317    -0.999
   2   2s1/2  1/2  -1   2     -37.97701282       154115.407     0.999
                                                      0.090    -0.000

   2   2p3/2 -3/2  -2  10     -31.11065939       -25846.694    -0.998
   2   2p3/2 -1/2  -2   3     -31.11065450        -8615.818    -0.333
   2   2p1/2 -1/2   1   5     -31.53366654       -45068.620     0.332
   2   2p3/2  1/2  -2   2     -31.11064960         8615.316     0.333
   2   2p1/2  1/2   1   2     -31.53367135        45069.106    -0.332
   2   2p3/2  3/2  -2   2     -31.11064470        25846.709     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.26938953       -21011.193    -1.000
   2   3s1/2  1/2  -1   3      -3.26934064        21011.165     1.000
                                                     -0.028     0.000

   2   3p3/2 -3/2  -2  14      -1.54552261        -2918.745    -1.000
   2   3p3/2 -1/2  -2   3      -1.54550671         -973.741    -0.332
   2   3p1/2 -1/2   1   5      -1.59278680        -5104.760     0.332
   2   3p3/2  1/2  -2   3      -1.54549082          972.089     0.334
   2   3p1/2  1/2   1   3      -1.59280273         5106.419    -0.334
   2   3p3/2  3/2  -2   3      -1.54547494         2918.738     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.060
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000033

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.89961633     -2023760.074    -0.991
   3   1s1/2  1/2  -1   2    -391.89961419      2023760.078     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.83820146      -180146.473    -0.998
   3   2s1/2  1/2  -1   2     -42.83816818       180146.644     0.998
                                                      0.171    -0.000

   3   2p3/2 -3/2  -2   9     -35.44345813       -30277.852    -0.998
   3   2p3/2 -1/2  -2   3     -35.44344920       -10093.058    -0.333
   3   2p1/2 -1/2   1   5     -35.96378153       -53016.592     0.332
   3   2p3/2  1/2  -2   3     -35.44344027        10092.187     0.333
   3   2p1/2  1/2   1   2     -35.96379030        53017.434    -0.332
   3   2p3/2  3/2  -2   2     -35.44343133        30277.881     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.84402641       -25146.508    -1.000
   3   3s1/2  1/2  -1   3      -3.84394104        25146.453     1.000
                                                     -0.055     0.000

   3   3p3/2 -3/2  -2  14      -1.93436885        -3545.143    -1.000
   3   3p3/2 -1/2  -2   3      -1.93434095        -1183.093    -0.332
   3   3p1/2 -1/2   1   5      -1.99480222        -6227.887     0.332
   3   3p3/2  1/2  -2   3      -1.93431308         1180.337     0.334
   3   3p1/2  1/2   1   3      -1.99483017         6230.654    -0.334
   3   3p3/2  3/2  -2   3      -1.93428523         3545.130     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.119
                                      (S)             0.120
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000029

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.16577186     -2312257.336    -0.990
   4   1s1/2  1/2  -1   2    -430.16599961      2312254.276     0.990
                                                     -3.059     0.000

   4   2s1/2 -1/2  -1   7     -47.94091432      -209254.374    -0.998
   4   2s1/2  1/2  -1   3     -47.95628083       209170.399     0.998
                                                    -83.975     0.000

   4   2p3/2 -3/2  -2   9     -40.00398041       -35219.934    -0.998
   4   2p3/2 -1/2  -2   4     -40.00796559       -11554.987    -0.349
   4   2p1/2 -1/2   1   5     -40.64619020       -62104.774     0.348
   4   2p3/2  1/2  -2   3     -40.01199998        11930.778     0.316
   4   2p1/2  1/2   1   3     -40.64224287        61743.394    -0.315
   4   2p3/2  3/2  -2   3     -40.01608548        35205.737     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.37449759       -29739.758    -1.000
   4   3s1/2  1/2  -1   3      -4.41098789        29772.249     1.000
                                                     32.491    -0.000

   4   3p3/2 -3/2  -2  13      -2.27497465        -4236.023    -1.000
   4   3p3/2 -1/2  -2   4      -2.28372721        -1161.341    -0.648
   4   3p1/2 -1/2   1   5      -2.37772594        -7742.120     0.648
   4   3p3/2  1/2  -2   4      -2.29454915         2346.165    -0.143
   4   3p1/2  1/2   1   4      -2.36685593         6549.883     0.143
   4   3p3/2  3/2  -2   3      -2.31054547         4243.489     1.000
                                                      0.053    -0.000

  ---------------------------------------------------------
                                                    -54.276
                                      (S)           -54.544
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004600

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26125365      -345267.372    -0.997
   5   1s1/2  1/2  -1   2    -109.26124863       345267.375     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.61255217       -23324.518    -1.000
   5   2s1/2  1/2  -1   2      -6.61254631        23324.517     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.82543953        -3541.599    -1.000
   5   2p3/2 -1/2  -2   3      -3.82543725        -1180.742    -0.333
   5   2p1/2 -1/2   1   5      -3.85774004        -6001.292     0.333
   5   2p3/2  1/2  -2   2      -3.82543497         1180.324     0.333
   5   2p1/2  1/2   1   3      -3.85774231         6001.709    -0.333
   5   2p3/2  3/2  -2   2      -3.82543269         3541.600     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.52102495     -1761374.781    -0.992
   6   1s1/2  1/2  -1   1    -355.52102446      1761374.778     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.01763168      -154126.938    -0.999
   6   2s1/2  1/2  -1   2     -38.01761344       154127.035     0.999
                                                      0.098    -0.000

   6   2p3/2 -3/2  -2  10     -31.15162856       -25848.659    -0.998
   6   2p3/2 -1/2  -2   3     -31.15162374        -8616.469    -0.333
   6   2p1/2 -1/2   1   5     -31.57466935       -45071.956     0.332
   6   2p3/2  1/2  -2   3     -31.15161893         8615.976     0.333
   6   2p1/2  1/2   1   2     -31.57467407        45072.432    -0.332
   6   2p3/2  3/2  -2   2     -31.15161412        25848.676     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29251164       -21074.926    -1.000
   6   3s1/2  1/2  -1   3      -3.29245645        21074.922     1.000
                                                     -0.004     0.000

   6   3p3/2 -3/2  -2  14      -1.56596980        -2932.796    -1.000
   6   3p3/2 -1/2  -2   3      -1.56595153         -978.548    -0.332
   6   3p1/2 -1/2   1   5      -1.61349158        -5128.735     0.332
   6   3p3/2  1/2  -2   3      -1.56593327          976.651     0.334
   6   3p1/2  1/2   1   3      -1.61350986         5130.633    -0.334
   6   3p3/2  3/2  -2   3      -1.56591502         2932.794     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.091
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.94155863     -2023760.578    -0.991
   7   1s1/2  1/2  -1   2    -391.94155747      2023760.580     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.87814887      -180159.251    -0.998
   7   2s1/2  1/2  -1   2     -42.87811474       180159.435     0.998
                                                      0.184    -0.000

   7   2p3/2 -3/2  -2   9     -35.48381487       -30279.991    -0.998
   7   2p3/2 -1/2  -2   3     -35.48380583       -10093.776    -0.333
   7   2p1/2 -1/2   1   5     -36.00417636       -53020.223     0.332
   7   2p3/2  1/2  -2   3     -35.48379680        10092.895     0.333
   7   2p1/2  1/2   1   3     -36.00418521        53021.073    -0.332
   7   2p3/2  3/2  -2   2     -35.48378777        30280.023     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86635803       -25213.877    -1.000
   7   3s1/2  1/2  -1   3      -3.86626446        25213.842     1.000
                                                     -0.035     0.000

   7   3p3/2 -3/2  -2  14      -1.95433261        -3560.168    -1.000
   7   3p3/2 -1/2  -2   3      -1.95430179        -1188.245    -0.332
   7   3p1/2 -1/2   1   5      -2.01504001        -6253.550     0.332
   7   3p3/2  1/2  -2   3      -1.95427100         1185.204     0.335
   7   3p1/2  1/2   1   3      -2.01507086         6256.600    -0.334
   7   3p3/2  3/2  -2   3      -1.95424023         3560.159     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21905696     -2312258.334    -0.990
   8   1s1/2  1/2  -1   2    -430.21928419      2312255.279     0.990
                                                     -3.054     0.000

   8   2s1/2 -1/2  -1   7     -47.99177759      -209269.036    -0.998
   8   2s1/2  1/2  -1   3     -48.00712416       209185.161     0.998
                                                    -83.875     0.000

   8   2p3/2 -3/2  -2   9     -40.05532875       -35222.401    -0.998
   8   2p3/2 -1/2  -2   4     -40.05930865       -11556.051    -0.349
   8   2p1/2 -1/2   1   5     -40.69757424       -62108.766     0.348
   8   2p3/2  1/2  -2   3     -40.06333763        11931.336     0.316
   8   2p1/2  1/2   1   3     -40.69363221        61747.874    -0.315
   8   2p3/2  3/2  -2   3     -40.06741757        35208.223     0.998
                                                      0.214     0.000

   8   3s1/2 -1/2  -1  10      -4.40722741       -29811.927    -1.000
   8   3s1/2  1/2  -1   3      -4.44370367        29844.159     1.000
                                                     32.232    -0.000

   8   3p3/2 -3/2  -2  13      -2.30550198        -4252.345    -1.000
   8   3p3/2 -1/2  -2   4      -2.31426582        -1165.922    -0.647
   8   3p1/2 -1/2   1   5      -2.40855523        -7770.905     0.647
   8   3p3/2  1/2  -2   4      -2.32509668         2350.292    -0.141
   8   3p1/2  1/2   1   4      -2.39767694         6579.197     0.141
   8   3p3/2  3/2  -2   3      -2.34107842         4259.724     1.000
                                                      0.041    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003873


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0383238518
                  INT       -0.0383238518     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007622764
                  INT       -0.0007622764     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000096864
                  INT        0.0000096864     RAT   1.0000000000
 IT   2  charge   DNS       -0.0269559846
                  INT       -0.0269559846     RAT   1.0000000000
 IT   2  spin     DNS       -0.0023886333
                  INT       -0.0023886333     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002233931
                  INT       -0.0002233931     RAT   1.0000000000
 IT   3  charge   DNS       -0.0112676594
                  INT       -0.0112676594     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048008395
                  INT       -0.0048008395     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000199896
                  INT       -0.0000199896     RAT   1.0000000000
 IT   4  charge   DNS       -0.0064071027
                  INT       -0.0064071027     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042307460
                  INT       -0.0042307460     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000884850
                  INT        0.0000884850     RAT   1.0000000000
 IT   5  charge   DNS       -0.0371036210
                  INT       -0.0371036210     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007664566
                  INT       -0.0007664566     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000266792
                  INT       -0.0000266792     RAT   1.0000000000
 IT   6  charge   DNS       -0.0554149847
                  INT       -0.0554149847     RAT   1.0000000000
 IT   6  spin     DNS       -0.0034488681
                  INT       -0.0034488681     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001668348
                  INT       -0.0001668348     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486964354
                  INT       -0.0486964354     RAT   1.0000000000
 IT   7  spin     DNS       -0.0053380188
                  INT       -0.0053380188     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001777242
                  INT       -0.0001777242     RAT   1.0000000000
 IT   8  charge   DNS       -0.0310725404
                  INT       -0.0310725404     RAT   1.0000000000
 IT   8  spin     DNS        0.0036096916
                  INT        0.0036096916     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005460023
                  INT       -0.0005460023     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2807194148
 <SCF>:     TOTDOSEF    25.4069887467  TOTDOSEFX   25.4069887467

 <CHRDNS>:  TOTNOS       9.2807194148  DQ           0.2807194148
 <CHRDNS>:  TOTDOS      25.4069887467  TOTDOSX     25.4069887467


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.28071941 els.
 E_F CORRECTION     -0.01104891
 NEW FERMI ENERGY    0.74786853


  33 E= 0.7479 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1196   1.0369    0.0052  -0.0023  -0.00000  0.00000    -6.26 s      0.01
  p    1.0802   1.5640   -0.0016  -0.0086   0.00107 -0.00000     0.04 ns     0.00
  d    1.6416   0.3548    0.0371   0.0025  -0.00562 -0.00006    -0.03 cor    0.01
  f    0.3622   0.0649   -0.0015   0.0009  -0.00152  0.00003   -0.01
 sum   3.2036   3.0206    0.0392  -0.0076  -0.00607 -0.00004    -6.26 v+c   -6.25
 E_band         1.42434699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7479 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1237   0.5763    0.0011  -0.0023  -0.00000  0.00000   -11.39 s      0.06
  p    1.5052   0.7368   -0.1026  -0.0020   0.00151 -0.00005    -0.05 ns    -0.00
  d   13.2490   2.4632   -0.7043  -0.0141   0.05109 -0.00151    -0.25 cor    0.06
  f    0.3717   0.0736   -0.0010   0.0008  -0.00142  0.00003   -0.01
 sum  15.2496   3.8499   -0.8068  -0.0176   0.05118 -0.00153   -11.70 v+c  -11.64
 E_band         2.32800888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7479 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1197   0.6333    0.0017  -0.0024  -0.00000  0.00000   -11.77 s      0.12
  p    1.3642   0.8309   -0.0751  -0.0034   0.00136 -0.00004    -0.01 ns    -0.00
  d   13.2223   3.5319   -0.3828  -0.0351   0.05381 -0.00059    -0.05 cor    0.12
  f    0.3670   0.0711   -0.0011   0.0008  -0.00144  0.00003   -0.01
 sum  15.0731   5.0672   -0.4573  -0.0400   0.05373 -0.00059   -11.84 v+c  -11.72
 E_band         3.08315514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7479 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1202   0.6707    0.0014   0.0034  -0.00000 -0.00000    22.88 s    -54.54
  p    1.3203   0.8842   -0.0741   0.0059   0.00145 -0.00010    -0.19 ns     0.27
  d   13.7864   4.2364   -1.1220   0.3049   0.12733 -0.00474    -2.94 cor  -54.28
  f    0.3558   0.0681    0.0005   0.0011  -0.00137  0.00004   -0.01
 sum  15.5827   5.8593   -1.1941   0.3153   0.12742 -0.00480    19.75 v+c  -34.53
 E_band         3.57858527 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7479 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2408   0.9999    0.0126  -0.0026  -0.00000  0.00000    -6.97 s      0.00
  p    1.1216   1.5018   -0.0043  -0.0079   0.00113 -0.00002     0.03 ns     0.00
  d    1.7454   0.3836   -0.0726   0.0036  -0.00723 -0.00014    -0.04 cor    0.00
  f    0.2958   0.0657   -0.0108   0.0010  -0.00167  0.00002   -0.01
 sum   3.4036   2.9510   -0.0751  -0.0059  -0.00777 -0.00014    -7.00 v+c   -7.00
 E_band         1.38243493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7479 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1919   0.5668    0.0041  -0.0019  -0.00000  0.00000    -9.36 s      0.09
  p    1.3284   0.7832   -0.0754  -0.0017   0.00099 -0.00004    -0.03 ns    -0.00
  d   10.6896   2.4580   -0.2527  -0.0195   0.01379 -0.00111    -0.17 cor    0.09
  f    0.3325   0.0746   -0.0115   0.0011  -0.00181  0.00002   -0.01
 sum  12.5425   3.8826   -0.3355  -0.0221   0.01296 -0.00113    -9.57 v+c   -9.48
 E_band         2.28094909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7479 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1939   0.6204    0.0050  -0.0021  -0.00000  0.00000   -10.22 s      0.15
  p    1.2455   0.8678   -0.0580  -0.0028   0.00096 -0.00003    -0.00 ns    -0.00
  d   15.3588   3.5161    0.0569  -0.0392   0.02206 -0.00084    -0.12 cor    0.15
  f    0.3226   0.0722   -0.0113   0.0010  -0.00178  0.00002   -0.01
 sum  17.1208   5.0765   -0.0073  -0.0430   0.02124 -0.00084   -10.36 v+c  -10.21
 E_band         3.01808358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7479 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1987   0.6608    0.0054   0.0038  -0.00000 -0.00000    23.68 s    -54.70
  p    1.2190   0.9246   -0.0566   0.0064   0.00107 -0.00009    -0.18 ns     0.26
  d   19.3834   4.6025    0.6844   0.3755   0.17700 -0.00569    -3.65 cor  -54.44
  f    0.3119   0.0697   -0.0099   0.0013  -0.00171  0.00003   -0.01
 sum  21.1130   6.2576    0.6233   0.3869   0.17636 -0.00575    19.84 v+c  -34.60
 E_band         3.75629583 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4070   9.0000             0.1394           -0.00363
 E_band         5.20805927 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.020639379702150     
 <SCF>:   QEL    21.849879468800616     
 <SCF>:   QEL    23.067178960100822     
 <SCF>:   QEL    23.859321159406694     
 <SCF>:   QEL    12.951032137853806     
 <SCF>:   QEL    21.882604537395149     
 <SCF>:   QEL    23.076526261546420     
 <SCF>:   QEL    24.257552722631065     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.02064   0.02064  -0.00000    1  -0.03190   0.02234
       2   721  22  21.84988  -0.15012   0.00000    1  -0.03190   0.02234
       3   721  23  23.06718   0.06718  -0.00000    1  -0.03190   0.02234
       4   721  24  23.85932  -0.14068   0.00000    1  -0.03190   0.02234
       5   721  13  12.95103  -0.04897  -0.00000    2   0.03190  -0.02234
       6   721  22  21.88260  -0.11740   0.00000    2   0.03190  -0.02234
       7   721  23  23.07653   0.07653   0.00000    2   0.03190  -0.02234
       8   721  24  24.25755   0.25755  -0.00000    2   0.03190  -0.02234

     total energy       -3090.24193958

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766356
 *******************************************************************************

     rms-error for type  1:  V =  4.7547D-01     B =  3.9427D-03
     rms-error for type  2:  V =  6.0002D-01     B =  5.2141D-03
     rms-error for type  3:  V =  1.2351D+00     B =  9.5910D-03
     rms-error for type  4:  V =  2.2355D+00     B =  4.5298D-02
     rms-error for type  5:  V =  1.6987D+00     B =  3.3624D-03
     rms-error for type  6:  V =  1.1664D+00     B =  6.0679D-03
     rms-error for type  7:  V =  4.2814D-01     B =  9.4837D-03
     rms-error for type  8:  V =  1.7528D+00     B =  3.8630D-02
     iter.   3     average:  V =  2.2355D+00     B =  4.5298D-02

     execution time for last iteration         9.629 sec


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


 *******************************************************************************
   3 ERR 0.224E+01 0.453E-01 EF  0.74787 -0.01105 D  25.407 M   0.1394  -0.0036
     ETOT      -3090.24193958    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.286330     2     2    core     -
          Al     1  13   2  s  1/2      -6.640645     2     4    core     -
          Al     1  13   2  p  1/2      -3.885671
          Al     1  13   2  p  3/2      -3.853380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.496882     2     2    core     -
          Ti     2  22   2  s  1/2     -37.994562     2     4    core     -
          Ti     2  22   2  p  1/2     -31.551381
          Ti     2  22   2  p  3/2     -31.128349     6    10    core     -
          Ti     2  22   3  s  1/2      -3.279965     2    12    core     -
          Ti     2  22   3  p  1/2      -1.602645
          Ti     2  22   3  p  3/2      -1.555263     6    18    core     -

          V      3  23   1  s  1/2    -391.914315     2     2    core     -
          V      3  23   2  s  1/2     -42.852240     2     4    core     -
          V      3  23   2  p  1/2     -35.978018
          V      3  23   2  p  3/2     -35.457661     6    10    core     -
          V      3  23   3  s  1/2      -3.850546     2    12    core     -
          V      3  23   3  p  1/2      -2.000708
          V      3  23   3  p  3/2      -1.940123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201285     2     2    core     -
          Cr     4  24   2  s  1/2     -47.985258     2     4    core     -
          Cr     4  24   2  p  1/2     -40.680834
          Cr     4  24   2  p  3/2     -40.046695     6    10    core     -
          Cr     4  24   3  s  1/2      -4.419089     2    12    core     -
          Cr     4  24   3  p  1/2      -2.393910
          Cr     4  24   3  p  3/2      -2.317820     6    18    core     -

          Al     5  13   1  s  1/2    -109.272020     2     2    core     -
          Al     5  13   2  s  1/2      -6.622444     2     4    core     -
          Al     5  13   2  p  1/2      -3.867628
          Al     5  13   2  p  3/2      -3.835317     6    10    core     -

          Ti     6  22   1  s  1/2    -355.538738     2     2    core     -
          Ti     6  22   2  s  1/2     -38.034928     2     4    core     -
          Ti     6  22   2  p  1/2     -31.592093
          Ti     6  22   2  p  3/2     -31.169032     6    10    core     -
          Ti     6  22   3  s  1/2      -3.303816     2    12    core     -
          Ti     6  22   3  p  1/2      -1.624162
          Ti     6  22   3  p  3/2      -1.576527     6    18    core     -

          V      7  23   1  s  1/2    -391.956528     2     2    core     -
          V      7  23   2  s  1/2     -42.892796     2     4    core     -
          V      7  23   2  p  1/2     -36.018967
          V      7  23   2  p  3/2     -35.498576     6    10    core     -
          V      7  23   3  s  1/2      -3.874506     2    12    core     -
          V      7  23   3  p  1/2      -2.022647
          V      7  23   3  p  3/2      -1.961792     6    18    core     -

          Cr     8  24   1  s  1/2    -430.223220     2     2    core     -
          Cr     8  24   2  s  1/2     -48.005849     2     4    core     -
          Cr     8  24   2  p  1/2     -40.701722
          Cr     8  24   2  p  3/2     -40.067557     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428812     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402403
          Cr     8  24   3  p  3/2      -2.326117     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28633579      -345266.392    -0.997
   1   1s1/2  1/2  -1   2    -109.28632493       345266.407     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.64065183       -23318.915    -1.000
   1   2s1/2  1/2  -1   3      -6.64063890        23318.912     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.85338723        -3540.270    -1.000
   1   2p3/2 -1/2  -2   3      -3.85338208        -1180.563    -0.333
   1   2p1/2 -1/2   1   5      -3.88566868        -5998.796     0.333
   1   2p3/2  1/2  -2   3      -3.85337692         1179.618     0.334
   1   2p1/2  1/2   1   3      -3.88567383         5999.740    -0.333
   1   2p3/2  3/2  -2   3      -3.85337177         3540.272     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    -355.49688358     -1761374.599    -0.992
   2   1s1/2  1/2  -1   2    -355.49688057      1761374.599     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -37.99457674      -154120.499    -0.999
   2   2s1/2  1/2  -1   2     -37.99454755       154120.641     0.999
                                                      0.143    -0.000

   2   2p3/2 -3/2  -2  10     -31.12836100       -25847.551    -0.998
   2   2p3/2 -1/2  -2   4     -31.12835303        -8616.263    -0.333
   2   2p1/2 -1/2   1   5     -31.55137665       -45069.926     0.332
   2   2p3/2  1/2  -2   3     -31.12834506         8615.446     0.333
   2   2p1/2  1/2   1   3     -31.55138449        45070.718    -0.332
   2   2p3/2  3/2  -2   2     -31.12833708        25847.576     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28000600       -21033.771    -1.000
   2   3s1/2  1/2  -1   3      -3.27992454        21033.739     1.000
                                                     -0.032     0.000

   2   3p3/2 -3/2  -2  14      -1.55530337        -2923.803    -1.000
   2   3p3/2 -1/2  -2   4      -1.55527660         -975.993    -0.332
   2   3p1/2 -1/2   1   5      -1.60263150        -5112.867     0.332
   2   3p3/2  1/2  -2   3      -1.55524986          973.213     0.335
   2   3p1/2  1/2   1   3      -1.60265829         5115.654    -0.335
   2   3p3/2  3/2  -2   3      -1.55522315         2923.796     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000067

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.91431691     -2023760.015    -0.991
   3   1s1/2  1/2  -1   2    -391.91431272      2023760.026     0.991
                                                      0.010    -0.000

   3   2s1/2 -1/2  -1   7     -42.85227200      -180152.160    -0.998
   3   2s1/2  1/2  -1   2     -42.85220827       180152.489     0.998
                                                      0.329    -0.000

   3   2p3/2 -3/2  -2   9     -35.45768680       -30278.747    -0.998
   3   2p3/2 -1/2  -2   4     -35.45766966       -10093.761    -0.333
   3   2p1/2 -1/2   1   5     -35.97800988       -53017.741     0.332
   3   2p3/2  1/2  -2   3     -35.45765252        10092.089     0.333
   3   2p1/2  1/2   1   3     -35.97802670        53019.357    -0.332
   3   2p3/2  3/2  -2   2     -35.45763539        30278.803     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.85062890       -25171.677    -1.000
   3   3s1/2  1/2  -1   3      -3.85046223        25171.586     1.000
                                                     -0.091     0.000

   3   3p3/2 -3/2  -2  14      -1.94020517        -3550.646    -1.000
   3   3p3/2 -1/2  -2   4      -1.94015041        -1186.257    -0.331
   3   3p1/2 -1/2   1   5      -2.00068098        -6236.022     0.331
   3   3p3/2  1/2  -2   3      -1.94009576         1180.855     0.336
   3   3p1/2  1/2   1   3      -2.00073577         6241.443    -0.335
   3   3p3/2  3/2  -2   3      -1.94004120         3550.626     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.247
                                      (S)             0.248
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000061

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20117631     -2312253.566    -0.990
   4   1s1/2  1/2  -1   2    -430.20139331      2312250.577     0.990
                                                     -2.988     0.000

   4   2s1/2 -1/2  -1   7     -47.97770077      -209258.104    -0.998
   4   2s1/2  1/2  -1   3     -47.99281619       209175.421     0.998
                                                    -82.683     0.000

   4   2p3/2 -3/2  -2   9     -40.04074426       -35220.175    -0.998
   4   2p3/2 -1/2  -2   4     -40.04466407       -11558.052    -0.349
   4   2p1/2 -1/2   1   5     -40.68282369       -62102.474     0.348
   4   2p3/2  1/2  -2   3     -40.04863149        11927.600     0.316
   4   2p1/2  1/2   1   3     -40.67894199        61747.114    -0.315
   4   2p3/2  3/2  -2   3     -40.05264832        35206.198     0.998
                                                      0.211     0.000

   4   3s1/2 -1/2  -1  10      -4.40113001       -29784.073    -1.000
   4   3s1/2  1/2  -1   3      -4.43704862        29816.035     1.000
                                                     31.962    -0.000

   4   3p3/2 -3/2  -2  13      -2.30031178        -4246.054    -1.000
   4   3p3/2 -1/2  -2   4      -2.30897296        -1164.634    -0.644
   4   3p1/2 -1/2   1   5      -2.40278378        -7759.194     0.644
   4   3p3/2  1/2  -2   4      -2.31965938         2329.690    -0.134
   4   3p1/2  1/2   1   4      -2.39205019         6586.861     0.134
   4   3p3/2  3/2  -2   3      -2.33533151         4253.381     1.000
                                                      0.050    -0.000

  ---------------------------------------------------------
                                                    -53.448
                                      (S)           -53.709
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004416

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27202491      -345268.283    -0.997
   5   1s1/2  1/2  -1   2    -109.27201571       345268.292     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.62244939       -23327.366    -1.000
   5   2s1/2  1/2  -1   3      -6.62243854        23327.364     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.83532369        -3542.241    -1.000
   5   2p3/2 -1/2  -2   3      -3.83531941        -1181.139    -0.333
   5   2p1/2 -1/2   1   5      -3.86762633        -6002.184     0.333
   5   2p3/2  1/2  -2   3      -3.83531514         1180.356     0.334
   5   2p1/2  1/2   1   3      -3.86763060         6002.966    -0.333
   5   2p3/2  3/2  -2   3      -3.83531087         3542.243     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.007
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.53873868     -1761374.720    -0.992
   6   1s1/2  1/2  -1   2    -355.53873684      1761374.719     0.992
                                                     -0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.03494404      -154130.990    -0.999
   6   2s1/2  1/2  -1   2     -38.03491106       154131.161     0.999
                                                      0.171    -0.000

   6   2p3/2 -3/2  -2  10     -31.16904534       -25849.292    -0.998
   6   2p3/2 -1/2  -2   4     -31.16903650        -8616.888    -0.333
   6   2p1/2 -1/2   1   5     -31.59208879       -45072.834     0.332
   6   2p3/2  1/2  -2   3     -31.16902765         8615.983     0.333
   6   2p1/2  1/2   1   3     -31.59209747        45073.710    -0.332
   6   2p3/2  3/2  -2   2     -31.16901881        25849.322     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30386570       -21094.921    -1.000
   6   3s1/2  1/2  -1   3      -3.30376712        21094.910     1.000
                                                     -0.010     0.000

   6   3p3/2 -3/2  -2  14      -1.57657607        -2937.316    -1.000
   6   3p3/2 -1/2  -2   4      -1.57654335         -980.806    -0.331
   6   3p1/2 -1/2   1   5      -1.62414545        -5135.724     0.331
   6   3p3/2  1/2  -2   3      -1.57651069          977.413     0.335
   6   3p1/2  1/2   1   3      -1.62417815         5139.120    -0.335
   6   3p3/2  3/2  -2   3      -1.57647807         2937.312     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000074

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.95652946     -2023760.244    -0.991
   7   1s1/2  1/2  -1   2    -391.95652643      2023760.253     0.991
                                                      0.009    -0.000

   7   2s1/2 -1/2  -1   7     -42.89283063      -180163.735    -0.998
   7   2s1/2  1/2  -1   2     -42.89276156       180164.103     0.998
                                                      0.367    -0.000

   7   2p3/2 -3/2  -2   9     -35.49860343       -30280.656    -0.998
   7   2p3/2 -1/2  -2   3     -35.49858504       -10094.460    -0.333
   7   2p1/2 -1/2   1   5     -36.01895808       -53020.926     0.332
   7   2p3/2  1/2  -2   3     -35.49856664        10092.665     0.333
   7   2p1/2  1/2   1   3     -36.01897611        53022.657    -0.332
   7   2p3/2  3/2  -2   2     -35.49854825        30280.718     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87459852       -25236.218    -1.000
   7   3s1/2  1/2  -1   3      -3.87441272        25236.137     1.000
                                                     -0.081     0.000

   7   3p3/2 -3/2  -2  14      -1.96188405        -3565.094    -1.000
   7   3p3/2 -1/2  -2   4      -1.96182284        -1191.391    -0.331
   7   3p1/2 -1/2   1   5      -2.02261674        -6260.505     0.330
   7   3p3/2  1/2  -2   3      -1.96176177         1185.358     0.336
   7   3p1/2  1/2   1   3      -2.02267795         6266.557    -0.336
   7   3p3/2  3/2  -2   3      -1.96170081         3565.075     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.293
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000057

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22311092     -2312254.147    -0.990
   8   1s1/2  1/2  -1   2    -430.22332881      2312251.147     0.990
                                                     -3.001     0.000

   8   2s1/2 -1/2  -1   7     -47.99825851      -209266.675    -0.998
   8   2s1/2  1/2  -1   3     -48.01344019       209183.629     0.998
                                                    -83.046     0.000

   8   2p3/2 -3/2  -2   9     -40.06158006       -35221.608    -0.998
   8   2p3/2 -1/2  -2   4     -40.06551675       -11557.758    -0.349
   8   2p1/2 -1/2   1   5     -40.70372069       -62105.595     0.348
   8   2p3/2  1/2  -2   3     -40.06950147        11928.918     0.316
   8   2p1/2  1/2   1   3     -40.69982207        61748.685    -0.315
   8   2p3/2  3/2  -2   3     -40.07353603        35207.571     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  10      -4.41076794       -29829.184    -1.000
   8   3s1/2  1/2  -1   3      -4.44685686        29861.163     1.000
                                                     31.979    -0.000

   8   3p3/2 -3/2  -2  13      -2.30851894        -4256.233    -1.000
   8   3p3/2 -1/2  -2   4      -2.31721815        -1167.343    -0.645
   8   3p1/2 -1/2   1   5      -2.41132757        -7777.357     0.644
   8   3p3/2  1/2  -2   4      -2.32795458         2338.231    -0.135
   8   3p1/2  1/2   1   4      -2.40054414         6599.194     0.136
   8   3p3/2  3/2  -2   3      -2.34371689         4263.549     1.000
                                                      0.040    -0.000

  ---------------------------------------------------------
                                                    -53.815
                                      (S)           -54.067
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003802


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0365579035
                  INT       -0.0365579035     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010224139
                  INT       -0.0010224139     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000098518
                  INT        0.0000098518     RAT   1.0000000000
 IT   2  charge   DNS       -0.0277042553
                  INT       -0.0277042553     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008107993
                  INT       -0.0008107993     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003084636
                  INT       -0.0003084636     RAT   1.0000000000
 IT   3  charge   DNS       -0.0067955039
                  INT       -0.0067955039     RAT   1.0000000000
 IT   3  spin     DNS       -0.0039037874
                  INT       -0.0039037874     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000847975
                  INT       -0.0000847975     RAT   1.0000000000
 IT   4  charge   DNS        0.0029105710
                  INT        0.0029105710     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046744446
                  INT       -0.0046744446     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001468093
                  INT        0.0001468093     RAT   1.0000000000
 IT   5  charge   DNS       -0.0357284018
                  INT       -0.0357284018     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007898300
                  INT       -0.0007898300     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000233747
                  INT       -0.0000233747     RAT   1.0000000000
 IT   6  charge   DNS       -0.0527508785
                  INT       -0.0527508785     RAT   1.0000000000
 IT   6  spin     DNS       -0.0039124977
                  INT       -0.0039124977     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000990221
                  INT       -0.0000990221     RAT   1.0000000000
 IT   7  charge   DNS       -0.0475438950
                  INT       -0.0475438950     RAT   1.0000000000
 IT   7  spin     DNS       -0.0062134772
                  INT       -0.0062134772     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000819648
                  INT       -0.0000819648     RAT   1.0000000000
 IT   8  charge   DNS       -0.0343350089
                  INT       -0.0343350089     RAT   1.0000000000
 IT   8  spin     DNS        0.0015073644
                  INT        0.0015073644     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005634769
                  INT       -0.0005634769     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1551932540
 <SCF>:     TOTDOSEF    26.0235067269  TOTDOSEFX   26.0235067269

 <CHRDNS>:  TOTNOS       9.1551932540  DQ           0.1551932540
 <CHRDNS>:  TOTDOS      26.0235067269  TOTDOSX     26.0235067269


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.15519325 els.
 E_F CORRECTION     -0.00596358
 NEW FERMI ENERGY    0.74190495


  33 E= 0.7419 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1203   1.0335    0.0036  -0.0023  -0.00000  0.00000    -6.15 s      0.01
  p    1.1316   1.5470   -0.0191  -0.0088   0.00100 -0.00001     0.04 ns     0.00
  d    1.5432   0.3475    0.0203   0.0021  -0.00442 -0.00006    -0.02 cor    0.01
  f    0.3539   0.0633   -0.0020   0.0008  -0.00109  0.00003   -0.01
 sum   3.1490   2.9913    0.0028  -0.0082  -0.00451 -0.00004    -6.14 v+c   -6.13
 E_band         1.40196118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7419 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1311   0.5750   -0.0007  -0.0023   0.00000  0.00000   -11.33 s      0.11
  p    1.7096   0.7281   -0.1570  -0.0019   0.00150 -0.00006    -0.05 ns    -0.00
  d   14.7778   2.4577   -0.7408  -0.0092   0.03795 -0.00159    -0.28 cor    0.11
  f    0.3649   0.0720   -0.0019   0.0007  -0.00095  0.00003   -0.01
 sum  16.9833   3.8328   -0.9004  -0.0127   0.03850 -0.00162   -11.67 v+c  -11.56
 E_band         2.30133665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7419 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1263   0.6295    0.0000  -0.0024  -0.00000  0.00000   -11.72 s      0.25
  p    1.5346   0.8172   -0.1199  -0.0034   0.00137 -0.00004    -0.01 ns    -0.00
  d   15.0225   3.4802   -0.6382  -0.0303   0.05592 -0.00068    -0.08 cor    0.25
  f    0.3586   0.0693   -0.0020   0.0007  -0.00098  0.00003   -0.01
 sum  17.0420   4.9961   -0.7600  -0.0353   0.05631 -0.00069   -11.83 v+c  -11.58
 E_band         3.02224057 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7419 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1252   0.6735   -0.0003   0.0034  -0.00000 -0.00000    22.81 s    -53.71
  p    1.4583   0.8825   -0.1140   0.0057   0.00146 -0.00011    -0.19 ns     0.26
  d   13.9095   4.5713   -1.4448   0.3063   0.12044 -0.00310    -2.33 cor  -53.45
  f    0.3500   0.0667   -0.0004   0.0010  -0.00093  0.00004   -0.01
 sum  15.8430   6.1939   -1.5595   0.3163   0.12096 -0.00317    20.27 v+c  -33.17
 E_band         3.74962713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7419 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2283   1.0001    0.0114  -0.0026  -0.00000  0.00000    -6.94 s      0.01
  p    1.1669   1.4963   -0.0147  -0.0083   0.00078 -0.00001     0.03 ns     0.00
  d    1.7937   0.3803   -0.0882   0.0034  -0.00607 -0.00019    -0.03 cor    0.01
  f    0.3065   0.0659   -0.0157   0.0010  -0.00147  0.00001   -0.01
 sum   3.4954   2.9426   -0.1073  -0.0066  -0.00676 -0.00019    -6.96 v+c   -6.95
 E_band         1.36438489 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7419 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1890   0.5656    0.0028  -0.0020  -0.00000  0.00000    -9.77 s      0.16
  p    1.4608   0.7768   -0.1049  -0.0022   0.00081 -0.00003    -0.01 ns    -0.00
  d   10.6156   2.4670   -0.3500  -0.0246   0.01388 -0.00086    -0.10 cor    0.16
  f    0.3431   0.0746   -0.0168   0.0010  -0.00158  0.00001   -0.01
 sum  12.6086   3.8840   -0.4689  -0.0277   0.01311 -0.00089    -9.90 v+c   -9.74
 E_band         2.26312226 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7419 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1903   0.6170    0.0038  -0.0022  -0.00000  0.00000   -10.61 s      0.29
  p    1.3615   0.8570   -0.0831  -0.0033   0.00075 -0.00002     0.01 ns    -0.00
  d   15.0055   3.4714   -0.0540  -0.0442   0.01083 -0.00047     0.01 cor    0.29
  f    0.3324   0.0720   -0.0165   0.0010  -0.00155  0.00001   -0.01
 sum  16.8897   5.0174   -0.1498  -0.0486   0.01002 -0.00048   -10.61 v+c  -10.31
 E_band         2.95815499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7419 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1947   0.6546    0.0040   0.0036  -0.00000 -0.00000    22.72 s    -54.07
  p    1.3309   0.9083   -0.0821   0.0058   0.00086 -0.00008    -0.16 ns     0.25
  d   19.1343   4.4425    0.7706   0.3693   0.12148 -0.00623    -3.83 cor  -53.82
  f    0.3210   0.0693   -0.0149   0.0013  -0.00149  0.00001   -0.01
 sum  20.9809   6.0748    0.6776   0.3799   0.12084 -0.00629    18.72 v+c  -35.10
 E_band         3.61922865 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.0235   9.0000             0.1356           -0.00316
 E_band         5.17055534 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.991306408305974     
 <SCF>:   QEL    21.832806874403104     
 <SCF>:   QEL    22.996144917109365     
 <SCF>:   QEL    24.193944052587348     
 <SCF>:   QEL    12.942614702960540     
 <SCF>:   QEL    21.884034089528384     
 <SCF>:   QEL    23.017433310787474     
 <SCF>:   QEL    24.074778841077578     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99131  -0.00869   0.00000    1   0.02785  -0.01951
       2   721  22  21.83281  -0.16719   0.00000    1   0.02785  -0.01951
       3   721  23  22.99614  -0.00386   0.00000    1   0.02785  -0.01951
       4   721  24  24.19394   0.19394   0.00000    1   0.02785  -0.01951
       5   721  13  12.94261  -0.05739   0.00000    2  -0.02785   0.01951
       6   721  22  21.88403  -0.11597  -0.00000    2  -0.02785   0.01951
       7   721  23  23.01743   0.01743  -0.00000    2  -0.02785   0.01951
       8   721  24  24.07478   0.07478   0.00000    2  -0.02785   0.01951

     total energy       -3090.26638812

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.764068
 *******************************************************************************

     rms-error for type  1:  V =  5.1310D-01     B =  4.1904D-03
     rms-error for type  2:  V =  1.3146D+00     B =  3.5583D-03
     rms-error for type  3:  V =  4.1425D-01     B =  8.2388D-03
     rms-error for type  4:  V =  1.3202D+00     B =  4.7236D-02
     rms-error for type  5:  V =  1.1199D+00     B =  3.5370D-03
     rms-error for type  6:  V =  5.2549D-01     B =  7.7761D-03
     rms-error for type  7:  V =  4.0944D-01     B =  1.0754D-02
     rms-error for type  8:  V =  4.4811D-01     B =  3.6955D-02
     iter.   4     average:  V =  1.3202D+00     B =  4.7236D-02

     execution time for last iteration        10.367 sec


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


 *******************************************************************************
   4 ERR 0.132E+01 0.472E-01 EF  0.74190 -0.00596 D  26.024 M   0.1356  -0.0032
     ETOT      -3090.26638812    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.567

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.291589     2     2    core     -
          Al     1  13   2  s  1/2      -6.645613     2     4    core     -
          Al     1  13   2  p  1/2      -3.890604
          Al     1  13   2  p  3/2      -3.858308     6    10    core     -

          Ti     2  22   1  s  1/2    -355.516265     2     2    core     -
          Ti     2  22   2  s  1/2     -38.013316     2     4    core     -
          Ti     2  22   2  p  1/2     -31.570283
          Ti     2  22   2  p  3/2     -31.147239     6    10    core     -
          Ti     2  22   3  s  1/2      -3.292257     2    12    core     -
          Ti     2  22   3  p  1/2      -1.614220
          Ti     2  22   3  p  3/2      -1.566757     6    18    core     -

          V      3  23   1  s  1/2    -391.932572     2     2    core     -
          V      3  23   2  s  1/2     -42.869954     2     4    core     -
          V      3  23   2  p  1/2     -35.995894
          V      3  23   2  p  3/2     -35.475522     6    10    core     -
          V      3  23   3  s  1/2      -3.860902     2    12    core     -
          V      3  23   3  p  1/2      -2.010382
          V      3  23   3  p  3/2      -1.949700     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209620     2     2    core     -
          Cr     4  24   2  s  1/2     -47.995664     2     4    core     -
          Cr     4  24   2  p  1/2     -40.691059
          Cr     4  24   2  p  3/2     -40.056933     6    10    core     -
          Cr     4  24   3  s  1/2      -4.425383     2    12    core     -
          Cr     4  24   3  p  1/2      -2.399673
          Cr     4  24   3  p  3/2      -2.323500     6    18    core     -

          Al     5  13   1  s  1/2    -109.281240     2     2    core     -
          Al     5  13   2  s  1/2      -6.630867     2     4    core     -
          Al     5  13   2  p  1/2      -3.876041
          Al     5  13   2  p  3/2      -3.843724     6    10    core     -

          Ti     6  22   1  s  1/2    -355.553697     2     2    core     -
          Ti     6  22   2  s  1/2     -38.049613     2     4    core     -
          Ti     6  22   2  p  1/2     -31.606873
          Ti     6  22   2  p  3/2     -31.183803     6    10    core     -
          Ti     6  22   3  s  1/2      -3.313070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.632801
          Ti     6  22   3  p  3/2      -1.585097     6    18    core     -

          V      7  23   1  s  1/2    -391.971542     2     2    core     -
          V      7  23   2  s  1/2     -42.907591     2     4    core     -
          V      7  23   2  p  1/2     -36.033871
          V      7  23   2  p  3/2     -35.513469     6    10    core     -
          V      7  23   3  s  1/2      -3.882980     2    12    core     -
          V      7  23   3  p  1/2      -2.030517
          V      7  23   3  p  3/2      -1.969577     6    18    core     -

          Cr     8  24   1  s  1/2    -430.237547     2     2    core     -
          Cr     8  24   2  s  1/2     -48.022246     2     4    core     -
          Cr     8  24   2  p  1/2     -40.717948
          Cr     8  24   2  p  3/2     -40.083794     6    10    core     -
          Cr     8  24   3  s  1/2      -4.440271     2    12    core     -
          Cr     8  24   3  p  1/2      -2.413229
          Cr     8  24   3  p  3/2      -2.336843     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29159695      -345266.940    -0.997
   1   1s1/2  1/2  -1   2    -109.29158187       345266.962     0.997
                                                      0.023    -0.000

   1   2s1/2 -1/2  -1  12      -6.64562182       -23320.740    -1.000
   1   2s1/2  1/2  -1   3      -6.64560374        23320.738     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85831896        -3540.667    -1.000
   1   2p3/2 -1/2  -2   3      -3.85831173        -1180.886    -0.333
   1   2p1/2 -1/2   1   5      -3.89059999        -5999.269     0.332
   1   2p3/2  1/2  -2   3      -3.85830451         1179.561     0.334
   1   2p1/2  1/2   1   3      -3.89060721         6000.591    -0.334
   1   2p3/2  3/2  -2   3      -3.85829730         3540.670     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (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    -355.51626753     -1761374.716    -0.992
   2   1s1/2  1/2  -1   2    -355.51626314      1761374.717     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.01333490      -154125.180    -0.999
   2   2s1/2  1/2  -1   2     -38.01329777       154125.359     0.999
                                                      0.179    -0.000

   2   2p3/2 -3/2  -2  10     -31.14725433       -25848.314    -0.998
   2   2p3/2 -1/2  -2   4     -31.14724412        -8616.632    -0.333
   2   2p1/2 -1/2   1   5     -31.57027846       -45071.109     0.332
   2   2p3/2  1/2  -2   3     -31.14723392         8615.587     0.333
   2   2p1/2  1/2   1   3     -31.57028850        45072.124    -0.332
   2   2p3/2  3/2  -2   2     -31.14722371        25848.344     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29230940       -21055.076    -1.000
   2   3s1/2  1/2  -1   3      -3.29220523        21055.038     1.000
                                                     -0.038     0.000

   2   3p3/2 -3/2  -2  14      -1.56680803        -2928.614    -1.000
   2   3p3/2 -1/2  -2   4      -1.56677369         -977.991    -0.331
   2   3p1/2 -1/2   1   5      -1.61420270        -5120.714     0.331
   2   3p3/2  1/2  -2   3      -1.56673939          974.426     0.335
   2   3p1/2  1/2   1   3      -1.61423706         5124.287    -0.335
   2   3p3/2  3/2  -2   3      -1.56670515         2928.605     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.142
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000089

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.93257516     -2023759.840    -0.991
   3   1s1/2  1/2  -1   2    -391.93256906      2023759.856     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.86999860      -180157.575    -0.998
   3   2s1/2  1/2  -1   3     -42.86990857       180158.039     0.998
                                                      0.464    -0.000

   3   2p3/2 -3/2  -2   9     -35.47555868       -30279.587    -0.998
   3   2p3/2 -1/2  -2   3     -35.47553443       -10094.392    -0.333
   3   2p1/2 -1/2   1   5     -35.99588254       -53018.843     0.332
   3   2p3/2  1/2  -2   3     -35.47551019        10092.026     0.333
   3   2p1/2  1/2   1   3     -35.99590633        53021.128    -0.332
   3   2p3/2  3/2  -2   2     -35.47548594        30279.666     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86102048       -25196.848    -1.000
   3   3s1/2  1/2  -1   3      -3.86078384        25196.724     1.000
                                                     -0.124     0.000

   3   3p3/2 -3/2  -2  14      -1.94981677        -3556.204    -1.000
   3   3p3/2 -1/2  -2   4      -1.94973886        -1189.258    -0.330
   3   3p1/2 -1/2   1   5      -2.01034368        -6244.423     0.330
   3   3p3/2  1/2  -2   3      -1.94966116         1181.579     0.337
   3   3p1/2  1/2   1   3      -2.01042156         6252.129    -0.336
   3   3p3/2  3/2  -2   3      -1.94958365         3556.176     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.355
                                      (S)             0.357
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000089

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20951612     -2312249.585    -0.990
   4   1s1/2  1/2  -1   2    -430.20972297      2312246.663     0.990
                                                     -2.922     0.000

   4   2s1/2 -1/2  -1   7     -47.98822332      -209256.697    -0.998
   4   2s1/2  1/2  -1   3     -48.00310529       209175.220     0.998
                                                    -81.477     0.000

   4   2p3/2 -3/2  -2   9     -40.05107511       -35219.560    -0.998
   4   2p3/2 -1/2  -2   4     -40.05493416       -11560.623    -0.349
   4   2p1/2 -1/2   1   5     -40.69301758       -62098.904     0.348
   4   2p3/2  1/2  -2   3     -40.05883935        11924.371     0.316
   4   2p1/2  1/2   1   3     -40.68919686        61749.136    -0.315
   4   2p3/2  3/2  -2   3     -40.06279240        35205.789     0.998
                                                      0.208     0.000

   4   3s1/2 -1/2  -1  10      -4.40769720       -29804.946    -1.000
   4   3s1/2  1/2  -1   3      -4.44306792        29836.497     1.000
                                                     31.551    -0.000

   4   3p3/2 -3/2  -2  13      -2.30625788        -4250.744    -1.000
   4   3p3/2 -1/2  -2   4      -2.31482638        -1166.492    -0.641
   4   3p1/2 -1/2   1   5      -2.40837192        -7766.803     0.640
   4   3p3/2  1/2  -2   4      -2.32537798         2312.545    -0.126
   4   3p1/2  1/2   1   4      -2.39777381         6613.572     0.127
   4   3p3/2  3/2  -2   3      -2.34074347         4257.970     1.000
                                                      0.048    -0.000

  ---------------------------------------------------------
                                                    -52.592
                                      (S)           -52.847
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004311

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28124699      -345269.136    -0.997
   5   1s1/2  1/2  -1   2    -109.28123363       345269.151     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.63087456       -23330.061    -1.000
   5   2s1/2  1/2  -1   3      -6.63085871        23330.058     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  19      -3.84373297        -3542.848    -1.000
   5   2p3/2 -1/2  -2   3      -3.84372670        -1181.526    -0.333
   5   2p1/2 -1/2   1   5      -3.87603739        -6003.016     0.332
   5   2p3/2  1/2  -2   3      -3.84372042         1180.375     0.334
   5   2p1/2  1/2   1   3      -3.87604366         6004.164    -0.333
   5   2p3/2  3/2  -2   3      -3.84371415         3542.850     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.55369914     -1761374.548    -0.992
   6   1s1/2  1/2  -1   2    -355.55369581      1761374.551     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.04963809      -154134.518    -0.999
   6   2s1/2  1/2  -1   2     -38.04958767       154134.777     0.999
                                                      0.259    -0.000

   6   2p3/2 -3/2  -2  10     -31.18382336       -25849.829    -0.998
   6   2p3/2 -1/2  -2   4     -31.18380975        -8617.313    -0.333
   6   2p1/2 -1/2   1   5     -31.60686634       -45073.512     0.332
   6   2p3/2  1/2  -2   3     -31.18379615         8615.921     0.333
   6   2p1/2  1/2   1   3     -31.60687970        45074.860    -0.332
   6   2p3/2  3/2  -2   2     -31.18378255        25849.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.31314554       -21113.286    -1.000
   6   3s1/2  1/2  -1   3      -3.31299533        21113.270     1.000
                                                     -0.016     0.000

   6   3p3/2 -3/2  -2  14      -1.58517159        -2941.457    -1.000
   6   3p3/2 -1/2  -2   4      -1.58512166         -983.084    -0.330
   6   3p1/2 -1/2   1   5      -1.63277656        -5141.921     0.330
   6   3p3/2  1/2  -2   3      -1.58507183          977.909     0.336
   6   3p1/2  1/2   1   3      -1.63282643         5147.100    -0.336
   6   3p3/2  3/2  -2   3      -1.58502210         2941.452     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.243
                                      (S)             0.245
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000117

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.97154430     -2023759.812    -0.991
   7   1s1/2  1/2  -1   2    -391.97153932      2023759.829     0.991
                                                      0.017    -0.000

   7   2s1/2 -1/2  -1   7     -42.90764472      -180167.949    -0.998
   7   2s1/2  1/2  -1   3     -42.90753775       180168.515     0.998
                                                      0.566    -0.000

   7   2p3/2 -3/2  -2   9     -35.51351222       -30281.268    -0.998
   7   2p3/2 -1/2  -2   3     -35.51348367       -10095.165    -0.333
   7   2p1/2 -1/2   1   5     -36.03385747       -53021.501     0.332
   7   2p3/2  1/2  -2   3     -35.51345512        10092.380     0.333
   7   2p1/2  1/2   1   3     -36.03388546        53024.189    -0.332
   7   2p3/2  3/2  -2   2     -35.51342658        30281.363     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.88312340       -25258.416    -1.000
   7   3s1/2  1/2  -1   3      -3.88283728        25258.285     1.000
                                                     -0.131     0.000

   7   3p3/2 -3/2  -2  14      -1.96971813        -3570.011    -1.000
   7   3p3/2 -1/2  -2   4      -1.96962379        -1194.675    -0.329
   7   3p1/2 -1/2   1   5      -2.03047066        -6267.298     0.329
   7   3p3/2  1/2  -2   3      -1.96952975         1185.385     0.337
   7   3p1/2  1/2   1   3      -2.03056491         6276.616    -0.337
   7   3p3/2  3/2  -2   3      -1.96943599         3569.981     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.450
                                      (S)             0.452
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000089

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23744280     -2312250.101    -0.990
   8   1s1/2  1/2  -1   2    -430.23765143      2312247.154     0.990
                                                     -2.947     0.000

   8   2s1/2 -1/2  -1   7     -48.01473913      -209265.896    -0.998
   8   2s1/2  1/2  -1   3     -48.02975357       209183.692     0.998
                                                    -82.204     0.000

   8   2p3/2 -3/2  -2   9     -40.07788438       -35221.085    -0.998
   8   2p3/2 -1/2  -2   4     -40.08177727       -11559.584    -0.349
   8   2p1/2 -1/2   1   5     -40.71992405       -62102.858     0.348
   8   2p3/2  1/2  -2   3     -40.08571711        11926.560     0.316
   8   2p1/2  1/2   1   3     -40.71606943        61749.986    -0.315
   8   2p3/2  3/2  -2   3     -40.08970566        35207.191     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  10      -4.42242214       -29853.784    -1.000
   8   3s1/2  1/2  -1   3      -4.45812246        29885.479     1.000
                                                     31.695    -0.000

   8   3p3/2 -3/2  -2  13      -2.31943352        -4261.821    -1.000
   8   3p3/2 -1/2  -2   4      -2.32806872        -1169.283    -0.642
   8   3p1/2 -1/2   1   5      -2.42202853        -7786.757     0.642
   8   3p3/2  1/2  -2   4      -2.33871100         2326.675    -0.130
   8   3p1/2  1/2   1   4      -2.41133973         6622.161     0.130
   8   3p3/2  3/2  -2   3      -2.35425375         4269.062     1.000
                                                      0.038    -0.000

  ---------------------------------------------------------
                                                    -53.208
                                      (S)           -53.456
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003708


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0357508335
                  INT       -0.0357508335     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010027924
                  INT       -0.0010027924     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000090487
                  INT        0.0000090487     RAT   1.0000000000
 IT   2  charge   DNS       -0.0270855681
                  INT       -0.0270855681     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010614028
                  INT       -0.0010614028     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003011051
                  INT       -0.0003011051     RAT   1.0000000000
 IT   3  charge   DNS       -0.0063882105
                  INT       -0.0063882105     RAT   1.0000000000
 IT   3  spin     DNS       -0.0039716755
                  INT       -0.0039716755     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000877367
                  INT       -0.0000877367     RAT   1.0000000000
 IT   4  charge   DNS        0.0038724136
                  INT        0.0038724136     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041605762
                  INT       -0.0041605762     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001349570
                  INT        0.0001349570     RAT   1.0000000000
 IT   5  charge   DNS       -0.0351753011
                  INT       -0.0351753011     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007723647
                  INT       -0.0007723647     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000224669
                  INT       -0.0000224669     RAT   1.0000000000
 IT   6  charge   DNS       -0.0515939910
                  INT       -0.0515939910     RAT   1.0000000000
 IT   6  spin     DNS       -0.0037682458
                  INT       -0.0037682458     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001116736
                  INT       -0.0001116736     RAT   1.0000000000
 IT   7  charge   DNS       -0.0458387127
                  INT       -0.0458387127     RAT   1.0000000000
 IT   7  spin     DNS       -0.0060998256
                  INT       -0.0060998256     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000877161
                  INT       -0.0000877161     RAT   1.0000000000
 IT   8  charge   DNS       -0.0306188025
                  INT       -0.0306188025     RAT   1.0000000000
 IT   8  spin     DNS        0.0016301779
                  INT        0.0016301779     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005237501
                  INT       -0.0005237501     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1371583259
 <SCF>:     TOTDOSEF    26.5822101416  TOTDOSEFX   26.5822101416

 <CHRDNS>:  TOTNOS       9.1371583259  DQ           0.1371583259
 <CHRDNS>:  TOTDOS      26.5822101416  TOTDOSX     26.5822101416


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.13715833 els.
 E_F CORRECTION     -0.00515978
 NEW FERMI ENERGY    0.73674517


  33 E= 0.7367 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1216   1.0321    0.0033  -0.0023  -0.00000  0.00000    -6.07 s      0.02
  p    1.1730   1.5385   -0.0249  -0.0087   0.00109 -0.00000     0.04 ns     0.00
  d    1.5382   0.3433    0.0151   0.0022  -0.00462 -0.00007    -0.02 cor    0.02
  f    0.3542   0.0628   -0.0037   0.0008  -0.00116  0.00003   -0.01
 sum   3.1870   2.9767   -0.0102  -0.0080  -0.00469 -0.00004    -6.07 v+c   -6.05
 E_band         1.38571407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7367 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1347   0.5752   -0.0009  -0.0023   0.00000  0.00000   -11.24 s      0.14
  p    1.8177   0.7239   -0.1737  -0.0017   0.00170 -0.00006    -0.06 ns    -0.00
  d   14.9265   2.4940   -0.7196  -0.0118   0.03926 -0.00152    -0.26 cor    0.14
  f    0.3665   0.0715   -0.0037   0.0007  -0.00103  0.00003   -0.01
 sum  17.2454   3.8647   -0.8978  -0.0151   0.03993 -0.00155   -11.57 v+c  -11.43
 E_band         2.30536367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7367 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1299   0.6279   -0.0002  -0.0023   0.00000  0.00000   -11.67 s      0.36
  p    1.6319   0.8100   -0.1349  -0.0032   0.00156 -0.00004    -0.02 ns    -0.00
  d   15.3218   3.5002   -0.5981  -0.0324   0.05635 -0.00062    -0.06 cor    0.36
  f    0.3592   0.0687   -0.0037   0.0007  -0.00106  0.00003   -0.01
 sum  17.4428   5.0068   -0.7369  -0.0372   0.05685 -0.00063   -11.76 v+c  -11.40
 E_band         3.00913093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7367 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1290   0.6697   -0.0007   0.0033  -0.00000 -0.00000    22.23 s    -52.85
  p    1.5539   0.8708   -0.1300   0.0057   0.00167 -0.00011    -0.19 ns     0.26
  d   14.4765   4.5316   -1.4928   0.3068   0.12927 -0.00332    -2.43 cor  -52.59
  f    0.3497   0.0661   -0.0021   0.0010  -0.00101  0.00003   -0.01
 sum  16.5092   6.1381   -1.6255   0.3167   0.12993 -0.00339    19.61 v+c  -32.98
 E_band         3.69541076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7367 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2266   1.0007    0.0103  -0.0026  -0.00000  0.00000    -6.82 s      0.01
  p    1.1957   1.4926   -0.0206  -0.0081   0.00085 -0.00001     0.03 ns     0.00
  d    1.8141   0.3756   -0.0863   0.0034  -0.00666 -0.00018    -0.03 cor    0.01
  f    0.3111   0.0651   -0.0161   0.0010  -0.00155  0.00001   -0.01
 sum   3.5475   2.9341   -0.1126  -0.0063  -0.00735 -0.00018    -6.84 v+c   -6.83
 E_band         1.34971708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7367 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5645    0.0021  -0.0020  -0.00000  0.00000    -9.59 s      0.25
  p    1.5342   0.7710   -0.1180  -0.0020   0.00092 -0.00003    -0.02 ns    -0.00
  d   10.8309   2.4746   -0.3755  -0.0239   0.01517 -0.00091    -0.12 cor    0.24
  f    0.3478   0.0737   -0.0173   0.0010  -0.00166  0.00001   -0.01
 sum  12.9041   3.8837   -0.5087  -0.0268   0.01443 -0.00094    -9.74 v+c   -9.50
 E_band         2.24943740 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7367 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1922   0.6147    0.0030  -0.0021  -0.00000  0.00000   -10.45 s      0.45
  p    1.4280   0.8488   -0.0949  -0.0030   0.00086 -0.00002     0.01 ns    -0.00
  d   15.2122   3.4757   -0.1069  -0.0438   0.01375 -0.00050    -0.00 cor    0.45
  f    0.3366   0.0711   -0.0169   0.0010  -0.00163  0.00001   -0.01
 sum  17.1691   5.0103   -0.2157  -0.0479   0.01298 -0.00051   -10.46 v+c  -10.01
 E_band         2.93740001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7367 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.6526    0.0031   0.0036  -0.00000 -0.00000    22.57 s    -53.46
  p    1.3929   0.9005   -0.0938   0.0059   0.00098 -0.00008    -0.16 ns     0.25
  d   19.2850   4.5287    0.6159   0.3730   0.13301 -0.00579    -3.69 cor  -53.21
  f    0.3252   0.0684   -0.0153   0.0012  -0.00156  0.00001   -0.01
 sum  21.1995   6.1502    0.5099   0.3838   0.13242 -0.00586    18.71 v+c  -34.50
 E_band         3.64389060 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.5822   9.0000             0.1365           -0.00313
 E_band         5.14045404 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.976686690676246     
 <SCF>:   QEL    21.864652333846351     
 <SCF>:   QEL    23.006804658380233     
 <SCF>:   QEL    24.138090884660098     
 <SCF>:   QEL    12.934096878873463     
 <SCF>:   QEL    21.883735478119139     
 <SCF>:   QEL    23.010257313428415     
 <SCF>:   QEL    24.150220885896434     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97669  -0.02331  -0.00000    1   0.01317  -0.00923
       2   721  22  21.86465  -0.13535   0.00000    1   0.01317  -0.00923
       3   721  23  23.00680   0.00680  -0.00000    1   0.01317  -0.00923
       4   721  24  24.13809   0.13809  -0.00000    1   0.01317  -0.00923
       5   721  13  12.93410  -0.06590  -0.00000    2  -0.01317   0.00923
       6   721  22  21.88374  -0.11626  -0.00000    2  -0.01317   0.00923
       7   721  23  23.01026   0.01026  -0.00000    2  -0.01317   0.00923
       8   721  24  24.15022   0.15022   0.00000    2  -0.01317   0.00923

     total energy       -3090.27481362

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762616
 *******************************************************************************

     rms-error for type  1:  V =  5.1764D-01     B =  3.9315D-03
     rms-error for type  2:  V =  7.5758D-01     B =  4.0228D-03
     rms-error for type  3:  V =  2.7709D-01     B =  8.2231D-03
     rms-error for type  4:  V =  8.1900D-01     B =  4.4885D-02
     rms-error for type  5:  V =  1.3366D+00     B =  3.2831D-03
     rms-error for type  6:  V =  6.2851D-01     B =  7.0668D-03
     rms-error for type  7:  V =  2.9261D-01     B =  1.0039D-02
     rms-error for type  8:  V =  9.2627D-01     B =  3.5964D-02
     iter.   5     average:  V =  1.3366D+00     B =  4.4885D-02

     execution time for last iteration        10.374 sec


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


 *******************************************************************************
   5 ERR 0.134E+01 0.449E-01 EF  0.73675 -0.00516 D  26.582 M   0.1365  -0.0031
     ETOT      -3090.27481362    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.579

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.299416     2     2    core     -
          Al     1  13   2  s  1/2      -6.653029     2     4    core     -
          Al     1  13   2  p  1/2      -3.897970
          Al     1  13   2  p  3/2      -3.865669     6    10    core     -

          Ti     2  22   1  s  1/2    -355.538136     2     2    core     -
          Ti     2  22   2  s  1/2     -38.034598     2     4    core     -
          Ti     2  22   2  p  1/2     -31.591725
          Ti     2  22   2  p  3/2     -31.168666     6    10    core     -
          Ti     2  22   3  s  1/2      -3.305717     2    12    core     -
          Ti     2  22   3  p  1/2      -1.626816
          Ti     2  22   3  p  3/2      -1.579254     6    18    core     -

          V      3  23   1  s  1/2    -391.954358     2     2    core     -
          V      3  23   2  s  1/2     -42.891267     2     4    core     -
          V      3  23   2  p  1/2     -36.017386
          V      3  23   2  p  3/2     -35.496997     6    10    core     -
          V      3  23   3  s  1/2      -3.873070     2    12    core     -
          V      3  23   3  p  1/2      -2.021696
          V      3  23   3  p  3/2      -1.960892     6    18    core     -

          Cr     4  24   1  s  1/2    -430.222734     2     2    core     -
          Cr     4  24   2  s  1/2     -48.011756     2     4    core     -
          Cr     4  24   2  p  1/2     -40.706887
          Cr     4  24   2  p  3/2     -40.072777     6    10    core     -
          Cr     4  24   3  s  1/2      -4.435915     2    12    core     -
          Cr     4  24   3  p  1/2      -2.409463
          Cr     4  24   3  p  3/2      -2.333172     6    18    core     -

          Al     5  13   1  s  1/2    -109.294929     2     2    core     -
          Al     5  13   2  s  1/2      -6.643538     2     4    core     -
          Al     5  13   2  p  1/2      -3.888691
          Al     5  13   2  p  3/2      -3.856366     6    10    core     -

          Ti     6  22   1  s  1/2    -355.573541     2     2    core     -
          Ti     6  22   2  s  1/2     -38.069265     2     4    core     -
          Ti     6  22   2  p  1/2     -31.626628
          Ti     6  22   2  p  3/2     -31.203547     6    10    core     -
          Ti     6  22   3  s  1/2      -3.325774     2    12    core     -
          Ti     6  22   3  p  1/2      -1.644704
          Ti     6  22   3  p  3/2      -1.596909     6    18    core     -

          V      7  23   1  s  1/2    -391.991797     2     2    core     -
          V      7  23   2  s  1/2     -42.927754     2     4    core     -
          V      7  23   2  p  1/2     -36.054151
          V      7  23   2  p  3/2     -35.533737     6    10    core     -
          V      7  23   3  s  1/2      -3.895039     2    12    core     -
          V      7  23   3  p  1/2      -2.041785
          V      7  23   3  p  3/2      -1.980733     6    18    core     -

          Cr     8  24   1  s  1/2    -430.246679     2     2    core     -
          Cr     8  24   2  s  1/2     -48.034687     2     4    core     -
          Cr     8  24   2  p  1/2     -40.730061
          Cr     8  24   2  p  3/2     -40.095929     6    10    core     -
          Cr     8  24   3  s  1/2      -4.448639     2    12    core     -
          Cr     8  24   3  p  1/2      -2.420956
          Cr     8  24   3  p  3/2      -2.344472     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29942607      -345267.702    -0.997
   1   1s1/2  1/2  -1   2    -109.29940522       345267.734     0.997
                                                      0.033    -0.000

   1   2s1/2 -1/2  -1  12      -6.65304142       -23323.308    -1.000
   1   2s1/2  1/2  -1   3      -6.65301633        23323.304     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.86568445        -3541.227    -1.000
   1   2p3/2 -1/2  -2   4      -3.86567440        -1181.332    -0.332
   1   2p1/2 -1/2   1   5      -3.89796509        -5999.945     0.332
   1   2p3/2  1/2  -2   3      -3.86566436         1179.490     0.334
   1   2p1/2  1/2   1   3      -3.89797513         6001.784    -0.334
   1   2p3/2  3/2  -2   3      -3.86565432         3541.230     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.53813905     -1761374.651    -0.992
   2   1s1/2  1/2  -1   2    -355.53813285      1761374.653     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.03462301      -154130.608    -0.999
   2   2s1/2  1/2  -1   2     -38.03457263       154130.851     0.999
                                                      0.242    -0.000

   2   2p3/2 -3/2  -2  10     -31.16868730       -25849.172    -0.998
   2   2p3/2 -1/2  -2   4     -31.16867342        -8617.108    -0.333
   2   2p1/2 -1/2   1   5     -31.59171856       -45072.382     0.332
   2   2p3/2  1/2  -2   3     -31.16865953         8615.687     0.333
   2   2p1/2  1/2   1   3     -31.59173222        45073.762    -0.332
   2   2p3/2  3/2  -2   2     -31.16864565        25849.213     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.30578807       -21080.976    -1.000
   2   3s1/2  1/2  -1   3      -3.30564545        21080.930     1.000
                                                     -0.045     0.000

   2   3p3/2 -3/2  -2  14      -1.57932448        -2934.429    -1.000
   2   3p3/2 -1/2  -2   4      -1.57927730         -980.599    -0.331
   2   3p1/2 -1/2   1   5      -1.62679208        -5130.011     0.330
   2   3p3/2  1/2  -2   3      -1.57923021          975.705     0.336
   2   3p1/2  1/2   1   3      -1.62683923         5134.914    -0.336
   2   3p3/2  3/2  -2   3      -1.57918322         2934.419     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.199
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000125

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.95436244     -2023759.362    -0.991
   3   1s1/2  1/2  -1   2    -391.95435379      2023759.387     0.991
                                                      0.025    -0.000

   3   2s1/2 -1/2  -1   7     -42.89133149      -180163.985    -0.998
   3   2s1/2  1/2  -1   3     -42.89120235       180164.652     0.998
                                                      0.667    -0.000

   3   2p3/2 -3/2  -2   9     -35.49704920       -30280.547    -0.998
   3   2p3/2 -1/2  -2   3     -35.49701442       -10095.231    -0.333
   3   2p1/2 -1/2   1   5     -36.01736907       -53019.990     0.332
   3   2p3/2  1/2  -2   3     -35.49697965        10091.839     0.333
   3   2p1/2  1/2   1   3     -36.01740319        53023.269    -0.332
   3   2p3/2  3/2  -2   2     -35.49694488        30280.660     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.87324053       -25228.439    -1.000
   3   3s1/2  1/2  -1   3      -3.87290005        25228.267     1.000
                                                     -0.172     0.000

   3   3p3/2 -3/2  -2  14      -1.96105955        -3563.170    -1.000
   3   3p3/2 -1/2  -2   4      -1.96094725        -1193.290    -0.328
   3   3p1/2 -1/2   1   5      -2.02163990        -6254.682     0.328
   3   3p3/2  1/2  -2   3      -1.96083536         1182.234     0.338
   3   3p1/2  1/2   1   3      -2.02175204         6265.775    -0.338
   3   3p3/2  3/2  -2   3      -1.96072388         3563.132     1.000
                                                     -0.002     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:  0.00000128

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22263727     -2312243.948    -0.990
   4   1s1/2  1/2  -1   2    -430.22283023      2312241.117     0.990
                                                     -2.831     0.000

   4   2s1/2 -1/2  -1   7     -48.00447726      -209254.438    -0.998
   4   2s1/2  1/2  -1   3     -48.01903641       209174.631     0.998
                                                    -79.807     0.000

   4   2p3/2 -3/2  -2   9     -40.06704861       -35218.646    -0.998
   4   2p3/2 -1/2  -2   4     -40.07082362       -11564.159    -0.348
   4   2p1/2 -1/2   1   5     -40.70880048       -62093.852     0.347
   4   2p3/2  1/2  -2   3     -40.07464278        11919.889     0.317
   4   2p1/2  1/2   1   3     -40.70506406        61751.814    -0.316
   4   2p3/2  3/2  -2   3     -40.07850769        35205.157     0.998
                                                      0.204     0.000

   4   3s1/2 -1/2  -1  10      -4.41860955       -29833.863    -1.000
   4   3s1/2  1/2  -1   3      -4.45322079        29864.849     1.000
                                                     30.986    -0.000

   4   3p3/2 -3/2  -2  13      -2.31630060        -4257.276    -1.000
   4   3p3/2 -1/2  -2   4      -2.32473893        -1169.205    -0.635
   4   3p1/2 -1/2   1   5      -2.41792069        -7777.268     0.635
   4   3p3/2  1/2  -2   4      -2.33510168         2288.940    -0.116
   4   3p1/2  1/2   1   4      -2.40751235         6650.491     0.116
   4   3p3/2  3/2  -2   3      -2.35004574         4264.362     1.000
                                                      0.045    -0.000

  ---------------------------------------------------------
                                                    -51.403
                                      (S)           -51.652
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004162

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.29493875      -345270.267    -0.997
   5   1s1/2  1/2  -1   2    -109.29491972       345270.291     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.64354885       -23333.684    -1.000
   5   2s1/2  1/2  -1   3      -6.64352622        23333.681     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.85637931        -3543.663    -1.000
   5   2p3/2 -1/2  -2   4      -3.85637031        -1182.047    -0.332
   5   2p1/2 -1/2   1   5      -3.88868605        -6004.131     0.332
   5   2p3/2  1/2  -2   3      -3.85636133         1180.398     0.334
   5   2p1/2  1/2   1   3      -3.88869503         6005.776    -0.334
   5   2p3/2  3/2  -2   3      -3.85635234         3543.667     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.57354351     -1761374.141    -0.992
   6   1s1/2  1/2  -1   2    -355.57353828      1761374.147     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.06930229      -154138.788    -0.999
   6   2s1/2  1/2  -1   3     -38.06922799       154139.167     0.999
                                                      0.379    -0.000

   6   2p3/2 -3/2  -2  10     -31.20357726       -25850.452    -0.998
   6   2p3/2 -1/2  -2   3     -31.20355715        -8617.857    -0.333
   6   2p1/2 -1/2   1   5     -31.62661766       -45074.250     0.332
   6   2p3/2  1/2  -2   3     -31.20353705         8615.799     0.333
   6   2p1/2  1/2   1   3     -31.62663741        45076.243    -0.332
   6   2p3/2  3/2  -2   2     -31.20351695        25850.516     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.32588395       -21137.097    -1.000
   6   3s1/2  1/2  -1   3      -3.32566322        21137.071     1.000
                                                     -0.025     0.000

   6   3p3/2 -3/2  -2  14      -1.59701895        -2946.838    -1.000
   6   3p3/2 -1/2  -2   4      -1.59694547         -986.108    -0.329
   6   3p1/2 -1/2   1   5      -1.64466796        -5149.907     0.329
   6   3p3/2  1/2  -2   3      -1.59687221          978.500     0.337
   6   3p1/2  1/2   1   3      -1.64474128         5157.520    -0.337
   6   3p3/2  3/2  -2   3      -1.59679917         2946.831     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.358
                                      (S)             0.360
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000174

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.99180122     -2023759.024    -0.991
   7   1s1/2  1/2  -1   2    -391.99179366      2023759.052     0.991
                                                      0.028    -0.000

   7   2s1/2 -1/2  -1   7     -42.92783344      -180173.040    -0.998
   7   2s1/2  1/2  -1   3     -42.92767359       180173.884     0.998
                                                      0.844    -0.000

   7   2p3/2 -3/2  -2   9     -35.53380097       -30281.972    -0.998
   7   2p3/2 -1/2  -2   3     -35.53375827       -10096.098    -0.332
   7   2p1/2 -1/2   1   5     -36.05413041       -53022.051     0.332
   7   2p3/2  1/2  -2   3     -35.53371557        10091.933     0.333
   7   2p1/2  1/2   1   3     -36.05417228        53026.072    -0.332
   7   2p3/2  3/2  -2   2     -35.53367288        30282.115     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89525191       -25287.296    -1.000
   7   3s1/2  1/2  -1   3      -3.89482621        25287.094     1.000
                                                     -0.201     0.000

   7   3p3/2 -3/2  -2  14      -1.98094290        -3576.424    -1.000
   7   3p3/2 -1/2  -2   4      -1.98080236        -1199.112    -0.327
   7   3p1/2 -1/2   1   5      -2.04171574        -6275.998     0.327
   7   3p3/2  1/2  -2   3      -1.98066247         1185.294     0.339
   7   3p1/2  1/2   1   3      -2.04185593         6289.860    -0.339
   7   3p3/2  3/2  -2   3      -1.98052321         3576.378     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.667
                                      (S)             0.671
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000132

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24658133     -2312244.289    -0.990
   8   1s1/2  1/2  -1   2    -430.24677747      2312241.414     0.990
                                                     -2.875     0.000

   8   2s1/2 -1/2  -1   7     -48.02729158      -209262.366    -0.998
   8   2s1/2  1/2  -1   3     -48.04208421       209181.280     0.998
                                                    -81.086     0.000

   8   2p3/2 -3/2  -2   9     -40.09010888       -35219.940    -0.998
   8   2p3/2 -1/2  -2   4     -40.09394363       -11561.858    -0.349
   8   2p1/2 -1/2   1   5     -40.73200602       -62098.455     0.348
   8   2p3/2  1/2  -2   3     -40.09782394        11923.286     0.316
   8   2p1/2  1/2   1   3     -40.72820977        61750.938    -0.315
   8   2p3/2  3/2  -2   3     -40.10175150        35206.236     0.998
                                                      0.207     0.000

   8   3s1/2 -1/2  -1  10      -4.43105258       -29877.814    -1.000
   8   3s1/2  1/2  -1   3      -4.46622805        29909.176     1.000
                                                     31.362    -0.000

   8   3p3/2 -3/2  -2  13      -2.32731911        -4267.300    -1.000
   8   3p3/2 -1/2  -2   4      -2.33586528        -1171.386    -0.639
   8   3p1/2 -1/2   1   5      -2.42958797        -7795.744     0.638
   8   3p3/2  1/2  -2   4      -2.34637783         2310.525    -0.122
   8   3p1/2  1/2   1   4      -2.41902947         6649.484     0.122
   8   3p3/2  3/2  -2   3      -2.36162647         4274.456     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -52.357
                                      (S)           -52.599
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003604


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0353992867
                  INT       -0.0353992867     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010185497
                  INT       -0.0010185497     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000096041
                  INT        0.0000096041     RAT   1.0000000000
 IT   2  charge   DNS       -0.0249277895
                  INT       -0.0249277895     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011451739
                  INT       -0.0011451739     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003037931
                  INT       -0.0003037931     RAT   1.0000000000
 IT   3  charge   DNS       -0.0050009437
                  INT       -0.0050009437     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040317175
                  INT       -0.0040317175     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000819635
                  INT       -0.0000819635     RAT   1.0000000000
 IT   4  charge   DNS        0.0046265918
                  INT        0.0046265918     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044268833
                  INT       -0.0044268833     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001509270
                  INT        0.0001509270     RAT   1.0000000000
 IT   5  charge   DNS       -0.0348539421
                  INT       -0.0348539421     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007700389
                  INT       -0.0007700389     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000237891
                  INT       -0.0000237891     RAT   1.0000000000
 IT   6  charge   DNS       -0.0511005234
                  INT       -0.0511005234     RAT   1.0000000000
 IT   6  spin     DNS       -0.0039176718
                  INT       -0.0039176718     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001102592
                  INT       -0.0001102592     RAT   1.0000000000
 IT   7  charge   DNS       -0.0453400219
                  INT       -0.0453400219     RAT   1.0000000000
 IT   7  spin     DNS       -0.0062714140
                  INT       -0.0062714140     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000882374
                  INT       -0.0000882374     RAT   1.0000000000
 IT   8  charge   DNS       -0.0314227364
                  INT       -0.0314227364     RAT   1.0000000000
 IT   8  spin     DNS        0.0014316593
                  INT        0.0014316593     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005555333
                  INT       -0.0005555333     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1643395075
 <SCF>:     TOTDOSEF    26.6972888596  TOTDOSEFX   26.6972888596

 <CHRDNS>:  TOTNOS       9.1643395075  DQ           0.1643395075
 <CHRDNS>:  TOTDOS      26.6972888596  TOTDOSX     26.6972888596


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.16433951 els.
 E_F CORRECTION     -0.00615566
 NEW FERMI ENERGY    0.73058951


  33 E= 0.7306 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1211   1.0312    0.0030  -0.0022  -0.00000  0.00000    -5.98 s      0.03
  p    1.1827   1.5297   -0.0271  -0.0086   0.00112 -0.00001     0.04 ns     0.00
  d    1.5300   0.3383    0.0160   0.0021  -0.00476 -0.00006    -0.02 cor    0.03
  f    0.3530   0.0621   -0.0032   0.0007  -0.00116  0.00003   -0.01
 sum   3.1868   2.9613   -0.0114  -0.0080  -0.00480 -0.00004    -5.97 v+c   -5.94
 E_band         1.36668107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7306 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1350   0.5747   -0.0012  -0.0022   0.00000  0.00000   -11.03 s      0.20
  p    1.8463   0.7183   -0.1801  -0.0015   0.00178 -0.00006    -0.07 ns    -0.00
  d   14.9909   2.5281   -0.7403  -0.0118   0.04416 -0.00157    -0.28 cor    0.20
  f    0.3656   0.0708   -0.0032   0.0007  -0.00103  0.00003   -0.01
 sum  17.3378   3.8919   -0.9249  -0.0148   0.04491 -0.00160   -11.38 v+c  -11.18
 E_band         2.30424021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7306 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1305   0.6257   -0.0006  -0.0023   0.00000  0.00000   -11.52 s      0.52
  p    1.6626   0.8010   -0.1415  -0.0029   0.00165 -0.00005    -0.02 ns    -0.00
  d   15.2610   3.5285   -0.6037  -0.0328   0.05898 -0.00065    -0.07 cor    0.52
  f    0.3575   0.0679   -0.0033   0.0007  -0.00105  0.00003   -0.01
 sum  17.4116   5.0231   -0.7490  -0.0374   0.05957 -0.00066   -11.62 v+c  -11.11
 E_band         2.99713590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7306 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1298   0.6659   -0.0010   0.0032   0.00000 -0.00000    21.59 s    -51.65
  p    1.5874   0.8585   -0.1373   0.0057   0.00177 -0.00011    -0.19 ns     0.25
  d   14.4531   4.5477   -1.4938   0.3045   0.13185 -0.00329    -2.42 cor  -51.40
  f    0.3475   0.0651   -0.0017   0.0009  -0.00100  0.00004   -0.01
 sum  16.5178   6.1372   -1.6338   0.3144   0.13262 -0.00337    18.97 v+c  -32.43
 E_band         3.66936720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7306 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2255   1.0028    0.0104  -0.0025  -0.00000  0.00000    -6.74 s      0.02
  p    1.1971   1.4913   -0.0219  -0.0080   0.00083 -0.00001     0.03 ns     0.00
  d    1.8119   0.3716   -0.0878   0.0034  -0.00685 -0.00018    -0.03 cor    0.02
  f    0.3099   0.0646   -0.0163   0.0010  -0.00159  0.00001   -0.01
 sum   3.5444   2.9303   -0.1156  -0.0062  -0.00761 -0.00018    -6.76 v+c   -6.74
 E_band         1.33365920 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7306 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1908   0.5635    0.0021  -0.0019  -0.00000  0.00000    -9.50 s      0.36
  p    1.5476   0.7650   -0.1216  -0.0018   0.00093 -0.00003    -0.02 ns    -0.00
  d   10.9089   2.4988   -0.3709  -0.0249   0.01591 -0.00091    -0.11 cor    0.36
  f    0.3457   0.0729   -0.0174   0.0010  -0.00170  0.00001   -0.01
 sum  12.9930   3.9003   -0.5078  -0.0277   0.01513 -0.00093    -9.65 v+c   -9.29
 E_band         2.24210915 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7306 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1921   0.6123    0.0030  -0.0021  -0.00000  0.00000   -10.40 s      0.67
  p    1.4435   0.8400   -0.0988  -0.0029   0.00087 -0.00002     0.00 ns    -0.00
  d   15.3230   3.5074   -0.0787  -0.0458   0.01330 -0.00048     0.01 cor    0.67
  f    0.3342   0.0702   -0.0170   0.0010  -0.00166  0.00001   -0.01
 sum  17.2928   5.0300   -0.1916  -0.0498   0.01250 -0.00049   -10.40 v+c   -9.73
 E_band         2.92788556 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7306 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1966   0.6478    0.0031   0.0035  -0.00000 -0.00000    22.06 s    -52.60
  p    1.4131   0.8870   -0.0987   0.0058   0.00100 -0.00008    -0.16 ns     0.24
  d   19.4392   4.4973    0.6769   0.3711   0.13463 -0.00610    -3.82 cor  -52.36
  f    0.3222   0.0675   -0.0155   0.0012  -0.00160  0.00001   -0.01
 sum  21.3712   6.0996    0.5658   0.3817   0.13403 -0.00617    18.06 v+c  -34.30
 E_band         3.58909581 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.6973   9.0000             0.1346           -0.00320
 E_band         5.10323796 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.961317272102821     
 <SCF>:   QEL    21.891852788894369     
 <SCF>:   QEL    23.023062717888394     
 <SCF>:   QEL    24.137221272004812     
 <SCF>:   QEL    12.930293943172712     
 <SCF>:   QEL    21.900287104191737     
 <SCF>:   QEL    23.029977275352678     
 <SCF>:   QEL    24.099587607428173     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96132  -0.03868  -0.00000    1   0.01349  -0.00945
       2   721  22  21.89185  -0.10815  -0.00000    1   0.01349  -0.00945
       3   721  23  23.02306   0.02306  -0.00000    1   0.01349  -0.00945
       4   721  24  24.13722   0.13722   0.00000    1   0.01349  -0.00945
       5   721  13  12.93029  -0.06971  -0.00000    2  -0.01349   0.00945
       6   721  22  21.90029  -0.09971   0.00000    2  -0.01349   0.00945
       7   721  23  23.02998   0.02998   0.00000    2  -0.01349   0.00945
       8   721  24  24.09959   0.09959   0.00000    2  -0.01349   0.00945

     total energy       -3090.28249651

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.760883
 *******************************************************************************

     rms-error for type  1:  V =  6.7105D-01     B =  3.7096D-03
     rms-error for type  2:  V =  4.1360D-01     B =  3.5963D-03
     rms-error for type  3:  V =  3.0896D-01     B =  7.6122D-03
     rms-error for type  4:  V =  7.7828D-01     B =  4.2856D-02
     rms-error for type  5:  V =  1.3142D+00     B =  3.0284D-03
     rms-error for type  6:  V =  3.9584D-01     B =  6.8269D-03
     rms-error for type  7:  V =  3.5003D-01     B =  9.7249D-03
     rms-error for type  8:  V =  3.9043D-01     B =  3.3935D-02
     iter.   6     average:  V =  1.3142D+00     B =  4.2856D-02

     execution time for last iteration        10.382 sec


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


 *******************************************************************************
   6 ERR 0.131E+01 0.429E-01 EF  0.73059 -0.00616 D  26.697 M   0.1346  -0.0032
     ETOT      -3090.28249651    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.314194     2     2    core     -
          Al     1  13   2  s  1/2      -6.667142     2     4    core     -
          Al     1  13   2  p  1/2      -3.911993
          Al     1  13   2  p  3/2      -3.879683     6    10    core     -

          Ti     2  22   1  s  1/2    -355.569558     2     2    core     -
          Ti     2  22   2  s  1/2     -38.065436     2     4    core     -
          Ti     2  22   2  p  1/2     -31.622771
          Ti     2  22   2  p  3/2     -31.199692     6    10    core     -
          Ti     2  22   3  s  1/2      -3.324726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.644521
          Ti     2  22   3  p  3/2      -1.596810     6    18    core     -

          V      3  23   1  s  1/2    -391.986342     2     2    core     -
          V      3  23   2  s  1/2     -42.922907     2     4    core     -
          V      3  23   2  p  1/2     -36.049253
          V      3  23   2  p  3/2     -35.528841     6    10    core     -
          V      3  23   3  s  1/2      -3.890770     2    12    core     -
          V      3  23   3  p  1/2      -2.038082
          V      3  23   3  p  3/2      -1.977091     6    18    core     -

          Cr     4  24   1  s  1/2    -430.240664     2     2    core     -
          Cr     4  24   2  s  1/2     -48.035202     2     4    core     -
          Cr     4  24   2  p  1/2     -40.729802
          Cr     4  24   2  p  3/2     -40.095729     6    10    core     -
          Cr     4  24   3  s  1/2      -4.451594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.423996
          Cr     4  24   3  p  3/2      -2.347529     6    18    core     -

          Al     5  13   1  s  1/2    -109.318562     2     2    core     -
          Al     5  13   2  s  1/2      -6.665620     2     4    core     -
          Al     5  13   2  p  1/2      -3.910724
          Al     5  13   2  p  3/2      -3.878386     6    10    core     -

          Ti     6  22   1  s  1/2    -355.602976     2     2    core     -
          Ti     6  22   2  s  1/2     -38.098744     2     4    core     -
          Ti     6  22   2  p  1/2     -31.656223
          Ti     6  22   2  p  3/2     -31.233130     6    10    core     -
          Ti     6  22   3  s  1/2      -3.344652     2    12    core     -
          Ti     6  22   3  p  1/2      -1.662349
          Ti     6  22   3  p  3/2      -1.614414     6    18    core     -

          V      7  23   1  s  1/2    -392.020640     2     2    core     -
          V      7  23   2  s  1/2     -42.956886     2     4    core     -
          V      7  23   2  p  1/2     -36.083408
          V      7  23   2  p  3/2     -35.562979     6    10    core     -
          V      7  23   3  s  1/2      -3.912091     2    12    core     -
          V      7  23   3  p  1/2      -2.057640
          V      7  23   3  p  3/2      -1.996420     6    18    core     -

          Cr     8  24   1  s  1/2    -430.266310     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060152     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754940
          Cr     8  24   2  p  3/2     -40.120849     6    10    core     -
          Cr     8  24   3  s  1/2      -4.467157     2    12    core     -
          Cr     8  24   3  p  1/2      -2.438345
          Cr     8  24   3  p  3/2      -2.361689     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.31420975      -345268.992    -0.997
   1   1s1/2  1/2  -1   2    -109.31417909       345269.042     0.997
                                                      0.050    -0.000

   1   2s1/2 -1/2  -1  12      -6.66716018       -23327.713    -1.000
   1   2s1/2  1/2  -1   3      -6.66712315        23327.708     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.87970551        -3542.187    -1.000
   1   2p3/2 -1/2  -2   4      -3.87969064        -1182.094    -0.332
   1   2p1/2 -1/2   1   5      -3.91198554        -6001.108     0.332
   1   2p3/2  1/2  -2   3      -3.87967580         1179.371     0.334
   1   2p1/2  1/2   1   3      -3.91200038         6003.826    -0.334
   1   2p3/2  3/2  -2   3      -3.87966096         3542.193     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.56956294     -1761374.189    -0.992
   2   1s1/2  1/2  -1   2    -355.56955386      1761374.191     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.06547248      -154138.393    -0.999
   2   2s1/2  1/2  -1   3     -38.06539909       154138.747     0.999
                                                      0.353    -0.000

   2   2p3/2 -3/2  -2  10     -31.19972266       -25850.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.19970243        -8617.830    -0.333
   2   2p1/2 -1/2   1   5     -31.62276101       -45074.069     0.332
   2   2p3/2  1/2  -2   3     -31.19968221         8615.759     0.333
   2   2p1/2  1/2   1   3     -31.62278091        45076.080    -0.332
   2   2p3/2  3/2  -2   2     -31.19966198        25850.414     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32483033       -21120.412    -1.000
   2   3s1/2  1/2  -1   3      -3.32462109        21120.353     1.000
                                                     -0.059     0.000

   2   3p3/2 -3/2  -2  14      -1.59691387        -2943.247    -1.000
   2   3p3/2 -1/2  -2   4      -1.59684445         -984.700    -0.329
   2   3p1/2 -1/2   1   5      -1.64448633        -5143.966     0.329
   2   3p3/2  1/2  -2   3      -1.59677523          977.506     0.337
   2   3p1/2  1/2   1   3      -1.64455563         5151.169    -0.337
   2   3p3/2  3/2  -2   3      -1.59670621         2943.235     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.295
                                      (S)             0.298
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000185

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.98634844     -2023758.156    -0.991
   3   1s1/2  1/2  -1   2    -391.98633559      2023758.194     0.991
                                                      0.038    -0.000

   3   2s1/2 -1/2  -1   7     -42.92300551      -180173.175    -0.998
   3   2s1/2  1/2  -1   3     -42.92280754       180174.201     0.998
                                                      1.025    -0.000

   3   2p3/2 -3/2  -2   9     -35.52892134       -30281.858    -0.998
   3   2p3/2 -1/2  -2   3     -35.52886806       -10096.581    -0.332
   3   2p1/2 -1/2   1   5     -36.04922734       -53021.363     0.331
   3   2p3/2  1/2  -2   3     -35.52881479        10091.384     0.333
   3   2p1/2  1/2   1   3     -36.04927961        53026.385    -0.332
   3   2p3/2  3/2  -2   2     -35.52876154        30282.031     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.89103156       -25277.109    -1.000
   3   3s1/2  1/2  -1   3      -3.89050898        25276.848     1.000
                                                     -0.261     0.000

   3   3p3/2 -3/2  -2  14      -1.97734915        -3573.887    -1.000
   3   3p3/2 -1/2  -2   4      -1.97717637        -1199.878    -0.326
   3   3p1/2 -1/2   1   5      -2.03799710        -6270.073     0.325
   3   3p3/2  1/2  -2   3      -1.97700457         1182.903     0.341
   3   3p1/2  1/2   1   3      -2.03816927         6287.103    -0.341
   3   3p3/2  3/2  -2   3      -1.97683374         3573.830     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.798
                                      (S)             0.803
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000193

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24057978     -2312233.977    -0.990
   4   1s1/2  1/2  -1   2    -430.24074903      2312231.303     0.990
                                                     -2.674     0.000

   4   2s1/2 -1/2  -1   7     -48.02820354      -209248.711    -0.998
   4   2s1/2  1/2  -1   3     -48.04220194       209171.812     0.998
                                                    -76.900     0.000

   4   2p3/2 -3/2  -2   9     -40.09022421       -35216.745    -0.998
   4   2p3/2 -1/2  -2   4     -40.09385321       -11570.206    -0.348
   4   2p1/2 -1/2   1   5     -40.73163936       -62084.534     0.347
   4   2p3/2  1/2  -2   3     -40.09752301        11912.015     0.317
   4   2p1/2  1/2   1   3     -40.72804930        61755.916    -0.316
   4   2p3/2  3/2  -2   3     -40.10123502        35203.750     0.998
                                                      0.196     0.000

   4   3s1/2 -1/2  -1  11      -4.43495163       -29877.628    -1.000
   4   3s1/2  1/2  -1   3      -4.46823613        29907.656     1.000
                                                     30.028    -0.000

   4   3p3/2 -3/2  -2  13      -2.33130467        -4267.198    -1.000
   4   3p3/2 -1/2  -2   4      -2.33950964        -1173.889    -0.627
   4   3p1/2 -1/2   1   5      -2.43203903        -7792.555     0.626
   4   3p3/2  1/2  -2   4      -2.34953603         2247.717    -0.097
   4   3p1/2  1/2   1   4      -2.42196858         6711.915     0.097
   4   3p3/2  3/2  -2   3      -2.36375448         4274.050     1.000
                                                      0.040    -0.000

  ---------------------------------------------------------
                                                    -49.309
                                      (S)           -49.545
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003920

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.31857638      -345272.101    -0.997
   5   1s1/2  1/2  -1   2    -109.31854769       345272.139     0.997
                                                      0.038    -0.000

   5   2s1/2 -1/2  -1  12      -6.66563700       -23339.645    -1.000
   5   2s1/2  1/2  -1   3      -6.66560280        23339.641     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.87840664        -3545.001    -1.000
   5   2p3/2 -1/2  -2   4      -3.87839301        -1182.919    -0.332
   5   2p1/2 -1/2   1   5      -3.91071681        -6005.944     0.332
   5   2p3/2  1/2  -2   3      -3.87837940         1180.421     0.334
   5   2p1/2  1/2   1   3      -3.91073042         6008.436    -0.334
   5   2p3/2  3/2  -2   3      -3.87836579         3545.006     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.60298004     -1761373.130    -0.992
   6   1s1/2  1/2  -1   2    -355.60297166      1761373.143     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.09880273      -154144.804    -0.999
   6   2s1/2  1/2  -1   3     -38.09868539       154145.402     0.999
                                                      0.598    -0.000

   6   2p3/2 -3/2  -2  10     -31.23317722       -25851.271    -0.998
   6   2p3/2 -1/2  -2   3     -31.23314543        -8618.735    -0.333
   6   2p1/2 -1/2   1   5     -31.65620777       -45075.064     0.332
   6   2p3/2  1/2  -2   3     -31.23311365         8615.481     0.333
   6   2p1/2  1/2   1   3     -31.65623900        45078.216    -0.332
   6   2p3/2  3/2  -2   2     -31.23308187        25851.373     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.34482579       -21173.893    -1.000
   6   3s1/2  1/2  -1   3      -3.34447822        21173.850     1.000
                                                     -0.043     0.000

   6   3p3/2 -3/2  -2  14      -1.61458705        -2955.141    -1.000
   6   3p3/2 -1/2  -2   4      -1.61447112         -991.098    -0.327
   6   3p1/2 -1/2   1   5      -1.66229205        -5161.901     0.327
   6   3p3/2  1/2  -2   3      -1.61435575          979.118     0.340
   6   3p1/2  1/2   1   3      -1.66240751         5173.890    -0.339
   6   3p3/2  3/2  -2   3      -1.61424093         2955.130     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.563
                                      (S)             0.567
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000270

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.02064619     -2023757.320    -0.991
   7   1s1/2  1/2  -1   2    -392.02063430      2023757.367     0.991
                                                      0.047    -0.000

   7   2s1/2 -1/2  -1   7     -42.95701407      -180179.947    -0.998
   7   2s1/2  1/2  -1   3     -42.95675832       180181.297     0.998
                                                      1.350    -0.000

   7   2p3/2 -3/2  -2   9     -35.56308146       -30282.845    -0.998
   7   2p3/2 -1/2  -2   3     -35.56301313       -10097.653    -0.332
   7   2p1/2 -1/2   1   5     -36.08337498       -53022.358     0.331
   7   2p3/2  1/2  -2   3     -35.56294482        10090.990     0.333
   7   2p1/2  1/2   1   3     -36.08344196        53028.790    -0.332
   7   2p3/2  3/2  -2   3     -35.56287653        30283.073     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91242960       -25330.996    -1.000
   7   3s1/2  1/2  -1   3      -3.91175162        25330.664     1.000
                                                     -0.332     0.000

   7   3p3/2 -3/2  -2  14      -1.99675367        -3586.118    -1.000
   7   3p3/2 -1/2  -2   4      -1.99652932        -1206.533    -0.323
   7   3p1/2 -1/2   1   5      -2.05753040        -6288.424     0.323
   7   3p3/2  1/2  -2   3      -1.99630662         1184.537     0.343
   7   3p1/2  1/2   1   3      -2.05775360         6310.494    -0.343
   7   3p3/2  3/2  -2   3      -1.99608551         3586.042     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.058
                                      (S)             1.064
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000205

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26622237     -2312234.119    -0.990
   8   1s1/2  1/2  -1   2    -430.26639707      2312231.368     0.990
                                                     -2.751     0.000

   8   2s1/2 -1/2  -1   7     -48.05294944      -209255.944    -0.998
   8   2s1/2  1/2  -1   3     -48.06735606       209176.807     0.998
                                                    -79.137     0.000

   8   2p3/2 -3/2  -2   9     -40.11518399       -35217.895    -0.998
   8   2p3/2 -1/2  -2   4     -40.11891757       -11565.800    -0.348
   8   2p1/2 -1/2   1   5     -40.75683222       -62090.697     0.347
   8   2p3/2  1/2  -2   3     -40.12269434        11917.578     0.317
   8   2p1/2  1/2   1   3     -40.75313750        61752.494    -0.316
   8   2p3/2  3/2  -2   3     -40.12651584        35204.522     0.998
                                                      0.202     0.000

   8   3s1/2 -1/2  -1  11      -4.45002765       -29919.702    -1.000
   8   3s1/2  1/2  -1   3      -4.48428677        29950.489     1.000
                                                     30.787    -0.000

   8   3p3/2 -3/2  -2  13      -2.34498385        -4276.902    -1.000
   8   3p3/2 -1/2  -2   4      -2.35337225        -1175.247    -0.632
   8   3p1/2 -1/2   1   5      -2.44668628        -7811.307     0.632
   8   3p3/2  1/2  -2   4      -2.36365560         2282.554    -0.109
   8   3p1/2  1/2   1   4      -2.43635794         6697.023     0.109
   8   3p3/2  3/2  -2   3      -2.37839573         4283.910     1.000
                                                      0.031    -0.000

  ---------------------------------------------------------
                                                    -50.868
                                      (S)           -51.102
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003421


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0354601466
                  INT       -0.0354601466     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009544290
                  INT       -0.0009544290     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000078810
                  INT        0.0000078810     RAT   1.0000000000
 IT   2  charge   DNS       -0.0223306103
                  INT       -0.0223306103     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020762024
                  INT       -0.0020762024     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002453055
                  INT       -0.0002453055     RAT   1.0000000000
 IT   3  charge   DNS       -0.0054299577
                  INT       -0.0054299577     RAT   1.0000000000
 IT   3  spin     DNS       -0.0047265191
                  INT       -0.0047265191     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000131473
                  INT       -0.0000131473     RAT   1.0000000000
 IT   4  charge   DNS        0.0024433490
                  INT        0.0024433490     RAT   1.0000000000
 IT   4  spin     DNS       -0.0052371799
                  INT       -0.0052371799     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002133695
                  INT        0.0002133695     RAT   1.0000000000
 IT   5  charge   DNS       -0.0348416779
                  INT       -0.0348416779     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007907447
                  INT       -0.0007907447     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000309114
                  INT       -0.0000309114     RAT   1.0000000000
 IT   6  charge   DNS       -0.0519571372
                  INT       -0.0519571372     RAT   1.0000000000
 IT   6  spin     DNS       -0.0041046743
                  INT       -0.0041046743     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001215745
                  INT       -0.0001215745     RAT   1.0000000000
 IT   7  charge   DNS       -0.0465959702
                  INT       -0.0465959702     RAT   1.0000000000
 IT   7  spin     DNS       -0.0062090451
                  INT       -0.0062090451     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001120649
                  INT       -0.0001120649     RAT   1.0000000000
 IT   8  charge   DNS       -0.0305893985
                  INT       -0.0305893985     RAT   1.0000000000
 IT   8  spin     DNS        0.0023287397
                  INT        0.0023287397     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005654732
                  INT       -0.0005654732     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2610464928
 <SCF>:     TOTDOSEF    26.6778968439  TOTDOSEFX   26.6778968439

 <CHRDNS>:  TOTNOS       9.2610464928  DQ           0.2610464928
 <CHRDNS>:  TOTDOS      26.6778968439  TOTDOSX     26.6778968439


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.26104649 els.
 E_F CORRECTION     -0.00978512
 NEW FERMI ENERGY    0.72080438


  33 E= 0.7208 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1212   1.0309    0.0039  -0.0022  -0.00000  0.00000    -5.80 s      0.05
  p    1.1845   1.5183   -0.0173  -0.0084   0.00122 -0.00000     0.04 ns     0.00
  d    1.5471   0.3310    0.0275   0.0019  -0.00548 -0.00006    -0.02 cor    0.05
  f    0.3537   0.0612   -0.0009   0.0007  -0.00145  0.00003   -0.01
 sum   3.2065   2.9415    0.0132  -0.0080  -0.00571 -0.00004    -5.79 v+c   -5.75
 E_band         1.33731301 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7208 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1342   0.5727   -0.0003  -0.0022   0.00000  0.00000   -10.79 s      0.30
  p    1.8096   0.7070   -0.1616  -0.0013   0.00205 -0.00007    -0.07 ns    -0.00
  d   14.4970   2.5538   -0.7784  -0.0139   0.06284 -0.00161    -0.28 cor    0.30
  f    0.3660   0.0696   -0.0009   0.0007  -0.00133  0.00003   -0.01
 sum  16.8067   3.9031   -0.9412  -0.0167   0.06356 -0.00165   -11.16 v+c  -10.86
 E_band         2.28215664 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7208 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1306   0.6212    0.0003  -0.0023  -0.00000  0.00000   -11.39 s      0.80
  p    1.6462   0.7846   -0.1273  -0.0028   0.00187 -0.00005    -0.03 ns    -0.00
  d   14.6686   3.5432   -0.5243  -0.0359   0.06487 -0.00057    -0.04 cor    0.80
  f    0.3567   0.0666   -0.0010   0.0007  -0.00134  0.00003   -0.01
 sum  16.8021   5.0156   -0.6522  -0.0403   0.06540 -0.00059   -11.46 v+c  -10.66
 E_band         2.95727583 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7208 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1304   0.6593   -0.0001   0.0030  -0.00000 -0.00000    20.34 s    -49.55
  p    1.5828   0.8373   -0.1244   0.0054   0.00199 -0.00011    -0.19 ns     0.24
  d   14.1440   4.5493   -1.2352   0.2981   0.13059 -0.00320    -2.39 cor  -49.31
  f    0.3459   0.0638    0.0005   0.0009  -0.00127  0.00003   -0.01
 sum  16.2030   6.1097   -1.3592   0.3074   0.13130 -0.00328    17.76 v+c  -31.55
 E_band         3.61225309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7208 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2303   1.0075    0.0122  -0.0024  -0.00000  0.00000    -6.54 s      0.03
  p    1.1901   1.4915   -0.0133  -0.0079   0.00090 -0.00001     0.03 ns     0.00
  d    1.7800   0.3654   -0.0866   0.0033  -0.00685 -0.00018    -0.03 cor    0.03
  f    0.3023   0.0635   -0.0140   0.0009  -0.00170  0.00001   -0.01
 sum   3.5027   2.9278   -0.1017  -0.0061  -0.00765 -0.00018    -6.55 v+c   -6.52
 E_band         1.30884030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7208 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1928   0.5612    0.0037  -0.0019  -0.00000  0.00000    -9.30 s      0.57
  p    1.5189   0.7537   -0.1082  -0.0017   0.00101 -0.00003    -0.02 ns    -0.00
  d   11.0411   2.5237   -0.2807  -0.0260   0.01892 -0.00093    -0.12 cor    0.56
  f    0.3364   0.0714   -0.0149   0.0009  -0.00182  0.00001   -0.01
 sum  13.0892   3.9100   -0.4001  -0.0287   0.01810 -0.00095    -9.46 v+c   -8.89
 E_band         2.22042558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7208 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1950   0.6075    0.0046  -0.0021  -0.00000  0.00000   -10.26 s      1.06
  p    1.4284   0.8237   -0.0883  -0.0027   0.00095 -0.00002     0.00 ns    -0.01
  d   15.6475   3.5247    0.0623  -0.0483   0.01811 -0.00047     0.02 cor    1.06
  f    0.3243   0.0686   -0.0145   0.0009  -0.00177  0.00001   -0.01
 sum  17.5952   5.0245   -0.0359  -0.0522   0.01729 -0.00049   -10.25 v+c   -9.20
 E_band         2.89116659 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7208 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1999   0.6421    0.0047   0.0034  -0.00000 -0.00000    21.36 s    -51.10
  p    1.4033   0.8683   -0.0885   0.0057   0.00108 -0.00008    -0.16 ns     0.23
  d   20.0235   4.5816    0.8726   0.3720   0.16930 -0.00582    -3.76 cor  -50.87
  f    0.3125   0.0658   -0.0131   0.0011  -0.00170  0.00001   -0.01
 sum  21.9392   6.1578    0.7757   0.3822   0.16868 -0.00589    17.43 v+c  -33.43
 E_band         3.58284116 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.6779   9.0000             0.1310           -0.00311
 E_band         5.04242805 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.941451219432404     
 <SCF>:   QEL    21.903129724138221     
 <SCF>:   QEL    23.015552388317765     
 <SCF>:   QEL    24.109705699646018     
 <SCF>:   QEL    12.927809112265708     
 <SCF>:   QEL    21.910023951712940     
 <SCF>:   QEL    23.024513626760289     
 <SCF>:   QEL    24.157842518309980     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94145  -0.05855  -0.00000    1  -0.00210   0.00147
       2   721  22  21.90313  -0.09687  -0.00000    1  -0.00210   0.00147
       3   721  23  23.01555   0.01555   0.00000    1  -0.00210   0.00147
       4   721  24  24.10971   0.10971  -0.00000    1  -0.00210   0.00147
       5   721  13  12.92781  -0.07219   0.00000    2   0.00210  -0.00147
       6   721  22  21.91002  -0.08998   0.00000    2   0.00210  -0.00147
       7   721  23  23.02451   0.02451   0.00000    2   0.00210  -0.00147
       8   721  24  24.15784   0.15784  -0.00000    2   0.00210  -0.00147

     total energy       -3090.29235069

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758005
 *******************************************************************************

     rms-error for type  1:  V =  6.8744D-01     B =  3.3673D-03
     rms-error for type  2:  V =  1.5041D-01     B =  3.7409D-03
     rms-error for type  3:  V =  3.3657D-01     B =  7.3797D-03
     rms-error for type  4:  V =  5.8271D-01     B =  3.9655D-02
     rms-error for type  5:  V =  1.3956D+00     B =  2.6488D-03
     rms-error for type  6:  V =  3.6345D-01     B =  6.3452D-03
     rms-error for type  7:  V =  1.6799D-01     B =  9.0737D-03
     rms-error for type  8:  V =  7.9266D-01     B =  3.1498D-02
     iter.   7     average:  V =  1.3956D+00     B =  3.9655D-02

     execution time for last iteration        11.150 sec


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


 *******************************************************************************
   7 ERR 0.140E+01 0.397E-01 EF  0.72080 -0.00979 D  26.678 M   0.1310  -0.0031
     ETOT      -3090.29235069    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.608

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.326485     2     2    core     -
          Al     1  13   2  s  1/2      -6.678994     2     4    core     -
          Al     1  13   2  p  1/2      -3.923768
          Al     1  13   2  p  3/2      -3.891451     6    10    core     -

          Ti     2  22   1  s  1/2    -355.589316     2     2    core     -
          Ti     2  22   2  s  1/2     -38.085155     2     4    core     -
          Ti     2  22   2  p  1/2     -31.642588
          Ti     2  22   2  p  3/2     -31.219499     6    10    core     -
          Ti     2  22   3  s  1/2      -3.336612     2    12    core     -
          Ti     2  22   3  p  1/2      -1.655529
          Ti     2  22   3  p  3/2      -1.607718     6    18    core     -

          V      3  23   1  s  1/2    -392.006903     2     2    core     -
          V      3  23   2  s  1/2     -42.943676     2     4    core     -
          V      3  23   2  p  1/2     -36.070122
          V      3  23   2  p  3/2     -35.549698     6    10    core     -
          V      3  23   3  s  1/2      -3.902304     2    12    core     -
          V      3  23   3  p  1/2      -2.048721
          V      3  23   3  p  3/2      -1.987604     6    18    core     -

          Cr     4  24   1  s  1/2    -430.250729     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049945     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744060
          Cr     4  24   2  p  3/2     -40.110021     6    10    core     -
          Cr     4  24   3  s  1/2      -4.461986     2    12    core     -
          Cr     4  24   3  p  1/2      -2.433614
          Cr     4  24   3  p  3/2      -2.357030     6    18    core     -

          Al     5  13   1  s  1/2    -109.337267     2     2    core     -
          Al     5  13   2  s  1/2      -6.683383     2     4    core     -
          Al     5  13   2  p  1/2      -3.928432
          Al     5  13   2  p  3/2      -3.896085     6    10    core     -

          Ti     6  22   1  s  1/2    -355.622357     2     2    core     -
          Ti     6  22   2  s  1/2     -38.118548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.676058
          Ti     6  22   2  p  3/2     -31.252958     6    10    core     -
          Ti     6  22   3  s  1/2      -3.357527     2    12    core     -
          Ti     6  22   3  p  1/2      -1.674391
          Ti     6  22   3  p  3/2      -1.626362     6    18    core     -

          V      7  23   1  s  1/2    -392.039288     2     2    core     -
          V      7  23   2  s  1/2     -42.976205     2     4    core     -
          V      7  23   2  p  1/2     -36.102749
          V      7  23   2  p  3/2     -35.582314     6    10    core     -
          V      7  23   3  s  1/2      -3.923655     2    12    core     -
          V      7  23   3  p  1/2      -2.068406
          V      7  23   3  p  3/2      -2.007073     6    18    core     -

          Cr     8  24   1  s  1/2    -430.273928     2     2    core     -
          Cr     8  24   2  s  1/2     -48.072783     2     4    core     -
          Cr     8  24   2  p  1/2     -40.767021
          Cr     8  24   2  p  3/2     -40.132969     6    10    core     -
          Cr     8  24   3  s  1/2      -4.476974     2    12    core     -
          Cr     8  24   3  p  1/2      -2.447486
          Cr     8  24   3  p  3/2      -2.370732     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.32650432      -345269.954    -0.997
   1   1s1/2  1/2  -1   2    -109.32646611       345270.017     0.997
                                                      0.063    -0.000

   1   2s1/2 -1/2  -1  12      -6.67901714       -23331.070    -1.000
   1   2s1/2  1/2  -1   3      -6.67897092        23331.064     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.89147932        -3542.919    -1.000
   1   2p3/2 -1/2  -2   4      -3.89146075        -1182.679    -0.332
   1   2p1/2 -1/2   1   5      -3.92375879        -6001.989     0.331
   1   2p3/2  1/2  -2   3      -3.89144220         1179.277     0.335
   1   2p1/2  1/2   1   3      -3.92377733         6005.384    -0.335
   1   2p3/2  3/2  -2   3      -3.89142367         3542.926     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.057
  *********************************************************


          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    -355.58932180     -1761373.465    -0.992
   2   1s1/2  1/2  -1   2    -355.58931060      1761373.469     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.08520182      -154143.037    -0.999
   2   2s1/2  1/2  -1   3     -38.08510896       154143.486     0.999
                                                      0.449    -0.000

   2   2p3/2 -3/2  -2  10     -31.21953685       -25851.001    -0.998
   2   2p3/2 -1/2  -2   3     -31.21951129        -8618.322    -0.333
   2   2p1/2 -1/2   1   5     -31.64257516       -45074.898     0.332
   2   2p3/2  1/2  -2   3     -31.21948574         8615.705     0.333
   2   2p1/2  1/2   1   3     -31.64260030        45077.438    -0.332
   2   2p3/2  3/2  -2   2     -31.21946019        25851.078     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.33674442       -21147.027    -1.000
   2   3s1/2  1/2  -1   3      -3.33647875        21146.958     1.000
                                                     -0.069     0.000

   2   3p3/2 -3/2  -2  14      -1.60784995        -2949.185    -1.000
   2   3p3/2 -1/2  -2   4      -1.60776165         -987.666    -0.328
   2   3p1/2 -1/2   1   5      -1.65548518        -5153.157     0.328
   2   3p3/2  1/2  -2   3      -1.60767368          978.525     0.338
   2   3p1/2  1/2   1   3      -1.65557325         5162.309    -0.338
   2   3p3/2  3/2  -2   3      -1.60758604         2949.170     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:  0.00000234

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.00691123     -2023756.803    -0.991
   3   1s1/2  1/2  -1   2    -392.00689524      2023756.853     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.94380343      -180178.561    -0.998
   3   2s1/2  1/2  -1   3     -42.94354772       180179.888     0.998
                                                      1.327    -0.000

   3   2p3/2 -3/2  -2   9     -35.54980105       -30282.544    -0.998
   3   2p3/2 -1/2  -2   3     -35.54973229       -10097.574    -0.332
   3   2p1/2 -1/2   1   5     -36.07008799       -53021.813     0.331
   3   2p3/2  1/2  -2   3     -35.54966355        10090.868     0.333
   3   2p1/2  1/2   1   3     -36.07015544        53028.292    -0.332
   3   2p3/2  3/2  -2   3     -35.54959483        30282.768     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  11      -3.90264144       -25310.137    -1.000
   3   3s1/2  1/2  -1   3      -3.90196667        25309.799     1.000
                                                     -0.337     0.000

   3   3p3/2 -3/2  -2  14      -1.98793631        -3581.164    -1.000
   3   3p3/2 -1/2  -2   4      -1.98771285        -1204.842    -0.323
   3   3p1/2 -1/2   1   5      -2.04861158        -6280.026     0.323
   3   3p3/2  1/2  -2   3      -1.98749102         1182.924     0.343
   3   3p1/2  1/2   1   3      -2.04883389         6302.014    -0.343
   3   3p3/2  3/2  -2   3      -1.98727079         3581.090     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.033
                                      (S)             1.039
  *********************************************************


          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    -430.25065324     -2312225.943    -0.990
   4   1s1/2  1/2  -1   2    -430.25080417      2312223.392     0.990
                                                     -2.551     0.000

   4   2s1/2 -1/2  -1   7     -48.04316961      -209242.458    -0.998
   4   2s1/2  1/2  -1   3     -48.05672125       209167.883     0.998
                                                    -74.575     0.000

   4   2p3/2 -3/2  -2   9     -40.10469443       -35214.944    -0.998
   4   2p3/2 -1/2  -2   4     -40.10820711       -11574.934    -0.347
   4   2p1/2 -1/2   1   5     -40.74583622       -62076.618     0.346
   4   2p3/2  1/2  -2   3     -40.11175799        11905.662     0.318
   4   2p1/2  1/2   1   3     -40.74236267        61758.681    -0.317
   4   2p3/2  3/2  -2   3     -40.11534838        35202.343     0.998
                                                      0.190     0.000

   4   3s1/2 -1/2  -1  11      -4.44587614       -29906.231    -1.000
   4   3s1/2  1/2  -1   3      -4.47809605        29935.517     1.000
                                                     29.285    -0.000

   4   3p3/2 -3/2  -2  13      -2.34132689        -4273.738    -1.000
   4   3p3/2 -1/2  -2   4      -2.34933917        -1177.588    -0.619
   4   3p1/2 -1/2   1   5      -2.44132869        -7801.965     0.619
   4   3p3/2  1/2  -2   4      -2.35908994         2214.661    -0.082
   4   3p1/2  1/2   1   4      -2.43153503         6758.255     0.082
   4   3p3/2  3/2  -2   3      -2.37273578         4280.410     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -47.613
                                      (S)           -47.840
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003739

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.33728527      -345273.379    -0.997
   5   1s1/2  1/2  -1   2    -109.33724913       345273.428     0.997
                                                      0.049    -0.000

   5   2s1/2 -1/2  -1  12      -6.68340491       -23343.914    -1.000
   5   2s1/2  1/2  -1   3      -6.68336184        23343.908     1.000
                                                     -0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.89611089        -3545.955    -1.000
   5   2p3/2 -1/2  -2   4      -3.89609371        -1183.564    -0.332
   5   2p1/2 -1/2   1   5      -3.92842295        -6007.210     0.332
   5   2p3/2  1/2  -2   3      -3.89607653         1180.415     0.335
   5   2p1/2  1/2   1   3      -3.92844012         6010.353    -0.334
   5   2p3/2  3/2  -2   3      -3.89605938         3545.961     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.62236274     -1761372.014    -0.992
   6   1s1/2  1/2  -1   2    -355.62235203      1761372.032     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.11862432      -154148.140    -0.999
   6   2s1/2  1/2  -1   3     -38.11847151       154148.920     0.999
                                                      0.779    -0.000

   6   2p3/2 -3/2  -2  10     -31.25301991       -25851.651    -0.998
   6   2p3/2 -1/2  -2   3     -31.25297852        -8619.359    -0.333
   6   2p1/2 -1/2   1   5     -31.67603728       -45075.234     0.332
   6   2p3/2  1/2  -2   3     -31.25293714         8615.122     0.333
   6   2p1/2  1/2   1   3     -31.67607793        45079.337    -0.332
   6   2p3/2  3/2  -2   2     -31.25289577        25851.784     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35775280       -21198.609    -1.000
   6   3s1/2  1/2  -1   3      -3.35730096        21198.550     1.000
                                                     -0.059     0.000

   6   3p3/2 -3/2  -2  14      -1.62658676        -2960.726    -1.000
   6   3p3/2 -1/2  -2   4      -1.62643585         -994.798    -0.325
   6   3p1/2 -1/2   1   5      -1.67431695        -5169.622     0.325
   6   3p3/2  1/2  -2   3      -1.62628588          979.226     0.342
   6   3p1/2  1/2   1   3      -1.67446704         5185.205    -0.341
   6   3p3/2  3/2  -2   3      -1.62613684         2960.711     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.732
                                      (S)             0.738
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000347

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.03929533     -2023755.629    -0.991
   7   1s1/2  1/2  -1   2    -392.03928019      2023755.691     0.991
                                                      0.062    -0.000

   7   2s1/2 -1/2  -1   7     -42.97637258      -180183.583    -0.998
   7   2s1/2  1/2  -1   3     -42.97603689       180185.356     0.998
                                                      1.773    -0.000

   7   2p3/2 -3/2  -2   9     -35.58244804       -30283.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.58235839       -10098.824    -0.332
   7   2p1/2 -1/2   1   5     -36.10270497       -53021.981     0.331
   7   2p3/2  1/2  -2   3     -35.58226878        10090.082     0.333
   7   2p1/2  1/2   1   3     -36.10279285        53030.420    -0.332
   7   2p3/2  3/2  -2   3     -35.58217919        30283.499     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92409890       -25359.940    -1.000
   7   3s1/2  1/2  -1   3      -3.92321151        25359.494     1.000
                                                     -0.446     0.000

   7   3p3/2 -3/2  -2  14      -2.00751038        -3592.553    -1.000
   7   3p3/2 -1/2  -2   4      -2.00721617        -1212.191    -0.320
   7   3p1/2 -1/2   1   5      -2.06826260        -6295.929     0.320
   7   3p3/2  1/2  -2   3      -2.00692477         1183.409     0.346
   7   3p1/2  1/2   1   3      -2.06855465         6324.809    -0.346
   7   3p3/2  3/2  -2   3      -2.00663611         3592.451     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.381
                                      (S)             1.389
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000264

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27384846     -2312225.944    -0.990
   8   1s1/2  1/2  -1   2    -430.27400671      2312223.288     0.990
                                                     -2.656     0.000

   8   2s1/2 -1/2  -1   7     -48.06572944      -209248.493    -0.998
   8   2s1/2  1/2  -1   3     -48.07983813       209170.865     0.998
                                                    -77.628     0.000

   8   2p3/2 -3/2  -2   9     -40.12742374       -35215.877    -0.998
   8   2p3/2 -1/2  -2   4     -40.13107923       -11568.699    -0.348
   8   2p1/2 -1/2   1   5     -40.76887160       -62083.955     0.347
   8   2p3/2  1/2  -2   3     -40.13477611        11913.033     0.317
   8   2p1/2  1/2   1   3     -40.76525522        61752.936    -0.316
   8   2p3/2  3/2  -2   3     -40.13851584        35202.761     0.998
                                                      0.198     0.000

   8   3s1/2 -1/2  -1  11      -4.46020424       -29943.327    -1.000
   8   3s1/2  1/2  -1   3      -4.49374524        29973.710     1.000
                                                     30.384    -0.000

   8   3p3/2 -3/2  -2  13      -2.35437873        -4282.391    -1.000
   8   3p3/2 -1/2  -2   4      -2.36263985        -1177.855    -0.627
   8   3p1/2 -1/2   1   5      -2.45560166        -7819.755     0.627
   8   3p3/2  1/2  -2   4      -2.37273988         2260.225    -0.099
   8   3p1/2  1/2   1   4      -2.44545732         6730.507     0.099
   8   3p3/2  3/2  -2   3      -2.38708643         4289.297     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -49.673
                                      (S)           -49.900
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003296


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0339427471
                  INT       -0.0339427471     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009365117
                  INT       -0.0009365117     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085513
                  INT        0.0000085513     RAT   1.0000000000
 IT   2  charge   DNS       -0.0236155520
                  INT       -0.0236155520     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012814913
                  INT       -0.0012814913     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002943483
                  INT       -0.0002943483     RAT   1.0000000000
 IT   3  charge   DNS       -0.0037811529
                  INT       -0.0037811529     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040458515
                  INT       -0.0040458515     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000692537
                  INT       -0.0000692537     RAT   1.0000000000
 IT   4  charge   DNS        0.0066614444
                  INT        0.0066614444     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041003993
                  INT       -0.0041003993     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001712842
                  INT        0.0001712842     RAT   1.0000000000
 IT   5  charge   DNS       -0.0338003616
                  INT       -0.0338003616     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007003978
                  INT       -0.0007003978     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000234809
                  INT       -0.0000234809     RAT   1.0000000000
 IT   6  charge   DNS       -0.0496655079
                  INT       -0.0496655079     RAT   1.0000000000
 IT   6  spin     DNS       -0.0037122795
                  INT       -0.0037122795     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001197047
                  INT       -0.0001197047     RAT   1.0000000000
 IT   7  charge   DNS       -0.0429906895
                  INT       -0.0429906895     RAT   1.0000000000
 IT   7  spin     DNS       -0.0060517415
                  INT       -0.0060517415     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000888410
                  INT       -0.0000888410     RAT   1.0000000000
 IT   8  charge   DNS       -0.0267372186
                  INT       -0.0267372186     RAT   1.0000000000
 IT   8  spin     DNS        0.0020750970
                  INT        0.0020750970     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005163206
                  INT       -0.0005163206     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1634983763
 <SCF>:     TOTDOSEF    28.1045947417  TOTDOSEFX   28.1045947417

 <CHRDNS>:  TOTNOS       9.1634983763  DQ           0.1634983763
 <CHRDNS>:  TOTDOS      28.1045947417  TOTDOSX     28.1045947417


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.16349838 els.
 E_F CORRECTION     -0.00581750
 NEW FERMI ENERGY    0.71498689


  33 E= 0.7150 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1258   1.0322    0.0023  -0.0021  -0.00000  0.00000    -5.60 s      0.06
  p    1.3077   1.5141   -0.0413  -0.0080   0.00134 -0.00000     0.04 ns     0.00
  d    1.5311   0.3280    0.0121   0.0020  -0.00529 -0.00007    -0.02 cor    0.06
  f    0.3590   0.0608   -0.0046   0.0007  -0.00132  0.00003   -0.01
 sum   3.3236   2.9351   -0.0315  -0.0075  -0.00526 -0.00004    -5.59 v+c   -5.53
 E_band         1.32083590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7150 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1459   0.5710   -0.0021  -0.0021   0.00000  0.00000   -10.44 s      0.38
  p    2.1303   0.6970   -0.2126  -0.0006   0.00220 -0.00007    -0.08 ns    -0.00
  d   15.3354   2.5616   -0.7313  -0.0146   0.05108 -0.00150    -0.26 cor    0.38
  f    0.3725   0.0689   -0.0050   0.0007  -0.00119  0.00003   -0.01
 sum  17.9841   3.8986   -0.9510  -0.0167   0.05209 -0.00154   -10.79 v+c  -10.41
 E_band         2.26144899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7150 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1416   0.6180   -0.0014  -0.0023   0.00000  0.00000   -11.13 s      1.04
  p    1.9358   0.7719   -0.1755  -0.0021   0.00212 -0.00005    -0.04 ns    -0.01
  d   15.8062   3.5496   -0.5619  -0.0366   0.06259 -0.00052    -0.03 cor    1.03
  f    0.3619   0.0658   -0.0048   0.0007  -0.00120  0.00003   -0.01
 sum  18.2455   5.0053   -0.7436  -0.0403   0.06351 -0.00055   -11.20 v+c  -10.17
 E_band         2.92913460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7150 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   0.6547   -0.0020   0.0029   0.00000 -0.00000    19.50 s    -47.84
  p    1.8604   0.8217   -0.1743   0.0057   0.00231 -0.00011    -0.19 ns     0.23
  d   15.1515   4.5549   -1.4749   0.2949   0.14140 -0.00321    -2.38 cor  -47.61
  f    0.3504   0.0630   -0.0033   0.0009  -0.00113  0.00003   -0.01
 sum  17.5035   6.0943   -1.6545   0.3044   0.14257 -0.00329    16.92 v+c  -30.69
 E_band         3.57789250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7150 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2286   1.0129    0.0090  -0.0023  -0.00000  0.00000    -6.28 s      0.04
  p    1.2943   1.4964   -0.0342  -0.0075   0.00087 -0.00000     0.03 ns     0.00
  d    1.8386   0.3628   -0.0838   0.0032  -0.00739 -0.00017    -0.03 cor    0.04
  f    0.3183   0.0629   -0.0167   0.0009  -0.00168  0.00001   -0.01
 sum   3.6799   2.9350   -0.1258  -0.0058  -0.00820 -0.00017    -6.30 v+c   -6.25
 E_band         1.29535393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7150 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2000   0.5599    0.0011  -0.0019  -0.00000  0.00000    -9.02 s      0.74
  p    1.7490   0.7454   -0.1462  -0.0012   0.00109 -0.00003    -0.03 ns    -0.01
  d   11.5006   2.5505   -0.3741  -0.0259   0.01884 -0.00090    -0.11 cor    0.73
  f    0.3528   0.0705   -0.0180   0.0009  -0.00179  0.00001   -0.01
 sum  13.8025   3.9262   -0.5371  -0.0280   0.01814 -0.00093    -9.18 v+c   -8.44
 E_band         2.21289803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7150 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2017   0.6045    0.0019  -0.0020  -0.00000  0.00000   -10.03 s      1.39
  p    1.6416   0.8122   -0.1243  -0.0023   0.00104 -0.00002    -0.00 ns    -0.01
  d   16.0701   3.5526   -0.0979  -0.0486   0.01703 -0.00041     0.04 cor    1.38
  f    0.3396   0.0676   -0.0175   0.0009  -0.00174  0.00001   -0.01
 sum  18.2531   5.0368   -0.2378  -0.0520   0.01633 -0.00042   -10.01 v+c   -8.63
 E_band         2.87825760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7150 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2065   0.6375    0.0018   0.0034  -0.00000 -0.00000    20.89 s    -49.90
  p    1.6124   0.8536   -0.1262   0.0059   0.00120 -0.00008    -0.16 ns     0.23
  d   20.2443   4.5976    0.5385   0.3734   0.15897 -0.00562    -3.69 cor  -49.67
  f    0.3270   0.0648   -0.0159   0.0011  -0.00167  0.00001   -0.01
 sum  22.3902   6.1535    0.3981   0.3838   0.15851 -0.00569    17.03 v+c  -32.64
 E_band         3.55712010 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.1046   9.0000             0.1311           -0.00301
 E_band         5.00426103 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.935090719983464     
 <SCF>:   QEL    21.898642619807163     
 <SCF>:   QEL    23.005330892889209     
 <SCF>:   QEL    24.094301597795344     
 <SCF>:   QEL    12.934983425366509     
 <SCF>:   QEL    21.926245711551424     
 <SCF>:   QEL    23.036816495979220     
 <SCF>:   QEL    24.153467989449123     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93509  -0.06491   0.00000    1  -0.01149   0.00805
       2   721  22  21.89864  -0.10136   0.00000    1  -0.01149   0.00805
       3   721  23  23.00533   0.00533  -0.00000    1  -0.01149   0.00805
       4   721  24  24.09430   0.09430   0.00000    1  -0.01149   0.00805
       5   721  13  12.93498  -0.06502   0.00000    2   0.01149  -0.00805
       6   721  22  21.92625  -0.07375   0.00000    2   0.01149  -0.00805
       7   721  23  23.03682   0.03682   0.00000    2   0.01149  -0.00805
       8   721  24  24.15347   0.15347  -0.00000    2   0.01149  -0.00805

     total energy       -3090.29582224

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.756081
 *******************************************************************************

     rms-error for type  1:  V =  6.1965D-01     B =  2.7543D-03
     rms-error for type  2:  V =  1.2876D-01     B =  3.1514D-03
     rms-error for type  3:  V =  2.9778D-01     B =  6.3854D-03
     rms-error for type  4:  V =  4.7021D-01     B =  3.6321D-02
     rms-error for type  5:  V =  1.3150D+00     B =  2.2225D-03
     rms-error for type  6:  V =  2.2345D-01     B =  5.3450D-03
     rms-error for type  7:  V =  1.3739D-01     B =  7.9231D-03
     rms-error for type  8:  V =  6.1547D-01     B =  2.8476D-02
     iter.   8     average:  V =  1.3150D+00     B =  3.6321D-02

     execution time for last iteration        11.911 sec


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


 *******************************************************************************
   8 ERR 0.132E+01 0.363E-01 EF  0.71499 -0.00582 D  28.105 M   0.1311  -0.0030
     ETOT      -3090.29582224    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.360938     2     2    core     -
          Al     1  13   2  s  1/2      -6.712706     2     4    core     -
          Al     1  13   2  p  1/2      -3.957230
          Al     1  13   2  p  3/2      -3.924896     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633620     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130575     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688092
          Ti     2  22   2  p  3/2     -31.264987     6    10    core     -
          Ti     2  22   3  s  1/2      -3.363955     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680768
          Ti     2  22   3  p  3/2      -1.632718     6    18    core     -

          V      3  23   1  s  1/2    -392.052878     2     2    core     -
          V      3  23   2  s  1/2     -42.991690     2     4    core     -
          V      3  23   2  p  1/2     -36.118174
          V      3  23   2  p  3/2     -35.597736     6    10    core     -
          V      3  23   3  s  1/2      -3.929418     2    12    core     -
          V      3  23   3  p  1/2      -2.073703
          V      3  23   3  p  3/2      -2.012286     6    18    core     -

          Cr     4  24   1  s  1/2    -430.267256     2     2    core     -
          Cr     4  24   2  s  1/2     -48.080622     2     4    core     -
          Cr     4  24   2  p  1/2     -40.773171
          Cr     4  24   2  p  3/2     -40.139245     6    10    core     -
          Cr     4  24   3  s  1/2      -4.485852     2    12    core     -
          Cr     4  24   3  p  1/2      -2.455686
          Cr     4  24   3  p  3/2      -2.378846     6    18    core     -

          Al     5  13   1  s  1/2    -109.388201     2     2    core     -
          Al     5  13   2  s  1/2      -6.732816     2     4    core     -
          Al     5  13   2  p  1/2      -3.977639
          Al     5  13   2  p  3/2      -3.945271     6    10    core     -

          Ti     6  22   1  s  1/2    -355.662080     2     2    core     -
          Ti     6  22   2  s  1/2     -38.160741     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718127
          Ti     6  22   2  p  3/2     -31.295027     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385335     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700367
          Ti     6  22   3  p  3/2      -1.652133     6    18    core     -

          V      7  23   1  s  1/2    -392.074551     2     2    core     -
          V      7  23   2  s  1/2     -43.014843     2     4    core     -
          V      7  23   2  p  1/2     -36.141185
          V      7  23   2  p  3/2     -35.620754     6    10    core     -
          V      7  23   3  s  1/2      -3.947009     2    12    core     -
          V      7  23   3  p  1/2      -2.090059
          V      7  23   3  p  3/2      -2.028492     6    18    core     -

          Cr     8  24   1  s  1/2    -430.279225     2     2    core     -
          Cr     8  24   2  s  1/2     -48.093203     2     4    core     -
          Cr     8  24   2  p  1/2     -40.785667
          Cr     8  24   2  p  3/2     -40.151746     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496247     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465369
          Cr     8  24   3  p  3/2      -2.388433     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36096670      -345272.369    -0.997
   1   1s1/2  1/2  -1   2    -109.36090848       345272.467     0.997
                                                      0.098    -0.000

   1   2s1/2 -1/2  -1  12      -6.71274120       -23339.799    -1.000
   1   2s1/2  1/2  -1   3      -6.71267073        23339.791     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.92493827        -3544.812    -1.000
   1   2p3/2 -1/2  -2   4      -3.92490990        -1184.213    -0.331
   1   2p1/2 -1/2   1   5      -3.95721580        -6004.244     0.331
   1   2p3/2  1/2  -2   3      -3.92488158         1179.018     0.336
   1   2p1/2  1/2   1   3      -3.95724411         6009.428    -0.335
   1   2p3/2  3/2  -2   3      -3.92485331         3544.822     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63362824     -1761370.360    -0.992
   2   1s1/2  1/2  -1   2    -355.63361275      1761370.359     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13065053      -154151.933    -0.999
   2   2s1/2  1/2  -1   3     -38.13050004       154152.674     0.999
                                                      0.741    -0.000

   2   2p3/2 -3/2  -2  10     -31.26504840       -25852.023    -0.998
   2   2p3/2 -1/2  -2   3     -31.26500730        -8619.467    -0.333
   2   2p1/2 -1/2   1   5     -31.68807146       -45075.838     0.332
   2   2p3/2  1/2  -2   3     -31.26496621         8615.259     0.333
   2   2p1/2  1/2   1   3     -31.68811186        45079.917    -0.332
   2   2p3/2  3/2  -2   2     -31.26492513        25852.150     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36417228       -21210.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36373867        21210.447     1.000
                                                     -0.097     0.000

   2   3p3/2 -3/2  -2  14      -1.63293400        -2963.368    -1.000
   2   3p3/2 -1/2  -2   4      -1.63278947         -995.346    -0.325
   2   3p1/2 -1/2   1   5      -1.68069722        -5174.509     0.325
   2   3p3/2  1/2  -2   3      -1.63264580          980.421     0.341
   2   3p1/2  1/2   1   3      -1.68084105         5189.451    -0.341
   2   3p3/2  3/2  -2   3      -1.63250298         2963.347     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.638
                                      (S)             0.644
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000365

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05288925     -2023751.759    -0.991
   3   1s1/2  1/2  -1   2    -392.05286586      2023751.834     0.991
                                                      0.075    -0.000

   3   2s1/2 -1/2  -1   7     -42.99190264      -180188.185    -0.998
   3   2s1/2  1/2  -1   3     -42.99147763       180190.406     0.998
                                                      2.222    -0.000

   3   2p3/2 -3/2  -2   9     -35.59790659       -30283.442    -0.998
   3   2p3/2 -1/2  -2   3     -35.59779268       -10100.102    -0.332
   3   2p1/2 -1/2   1   5     -36.11811780       -53021.236     0.331
   3   2p3/2  1/2  -2   3     -35.59767881        10088.995     0.333
   3   2p1/2  1/2   1   3     -36.11822948        53031.963    -0.332
   3   2p3/2  3/2  -2   3     -35.59756499        30283.817     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.92997813       -25387.983    -1.000
   3   3s1/2  1/2  -1   3      -3.92885886        25387.414     1.000
                                                     -0.569     0.000

   3   3p3/2 -3/2  -2  14      -2.01283786        -3598.369    -1.000
   3   3p3/2 -1/2  -2   4      -2.01246559        -1218.080    -0.317
   3   3p1/2 -1/2   1   5      -2.07352322        -6302.020     0.317
   3   3p3/2  1/2  -2   3      -2.01209782         1181.743     0.349
   3   3p1/2  1/2   1   3      -2.07389181         6338.478    -0.349
   3   3p3/2  3/2  -2   3      -2.01173438         3598.244     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.718
                                      (S)             1.728
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000384

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26720581     -2312202.856    -0.990
   4   1s1/2  1/2  -1   2    -430.26730713      2312200.647     0.990
                                                     -2.209     0.000

   4   2s1/2 -1/2  -1   7     -48.07448440      -209219.551    -0.998
   4   2s1/2  1/2  -1   3     -48.08676158       209151.640     0.998
                                                    -67.912     0.000

   4   2p3/2 -3/2  -2   9     -40.13442683       -35208.957    -0.998
   4   2p3/2 -1/2  -2   4     -40.13760759       -11588.171    -0.346
   4   2p1/2 -1/2   1   5     -40.77477424       -62052.566     0.345
   4   2p3/2  1/2  -2   3     -40.14081967        11887.328     0.319
   4   2p1/2  1/2   1   3     -40.77163260        61765.053    -0.318
   4   2p3/2  3/2  -2   3     -40.14406402        35197.486     0.998
                                                      0.173     0.000

   4   3s1/2 -1/2  -1  11      -4.47127153       -29968.768    -1.000
   4   3s1/2  1/2  -1   3      -4.50043214        29995.993     1.000
                                                     27.225    -0.000

   4   3p3/2 -3/2  -2  13      -2.36463973        -4288.254    -1.000
   4   3p3/2 -1/2  -2   4      -2.37207319        -1188.762    -0.598
   4   3p1/2 -1/2   1   5      -2.46247962        -7819.682     0.598
   4   3p3/2  1/2  -2   4      -2.38100680         2120.792    -0.039
   4   3p1/2  1/2   1   4      -2.45350637         6881.499     0.040
   4   3p3/2  3/2  -2   3      -2.39305298         4294.433     1.000
                                                      0.027    -0.000

  ---------------------------------------------------------
                                                    -42.696
                                      (S)           -42.896
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003260

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.38822893      -345276.306    -0.997
   5   1s1/2  1/2  -1   2    -109.38817295       345276.385     0.997
                                                      0.079    -0.000

   5   2s1/2 -1/2  -1  12      -6.73284896       -23354.135    -1.000
   5   2s1/2  1/2  -1   3      -6.73278233        23354.124     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.94531108        -3548.215    -1.000
   5   2p3/2 -1/2  -2   4      -3.94528442        -1185.189    -0.331
   5   2p1/2 -1/2   1   5      -3.97762541        -6010.112     0.331
   5   2p3/2  1/2  -2   3      -3.94525780         1180.308     0.335
   5   2p1/2  1/2   1   3      -3.97765202         6014.985    -0.335
   5   2p3/2  3/2  -2   3      -3.94523123         3548.225     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.070
                                      (S)             0.069
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66208839     -1761367.873    -0.992
   6   1s1/2  1/2  -1   2    -355.66207243      1761367.900     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.16086808      -154152.681    -0.999
   6   2s1/2  1/2  -1   3     -38.16061456       154153.982     0.999
                                                      1.301    -0.000

   6   2p3/2 -3/2  -2  10     -31.29512940       -25851.815    -0.998
   6   2p3/2 -1/2  -2   3     -31.29506093        -8620.815    -0.332
   6   2p1/2 -1/2   1   5     -31.71809370       -45074.162     0.331
   6   2p3/2  1/2  -2   3     -31.29499248         8613.807     0.333
   6   2p1/2  1/2   1   3     -31.71816093        45080.947    -0.332
   6   2p3/2  3/2  -2   3     -31.29492405        25852.036     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38570824       -21252.466    -1.000
   6   3s1/2  1/2  -1   3      -3.38496126        21252.358     1.000
                                                     -0.109     0.000

   6   3p3/2 -3/2  -2  14      -1.65250471        -2972.911    -1.000
   6   3p3/2 -1/2  -2   4      -1.65225437        -1004.115    -0.319
   6   3p1/2 -1/2   1   5      -1.70024567        -5185.208     0.319
   6   3p3/2  1/2  -2   3      -1.65200662          978.392     0.347
   6   3p1/2  1/2   1   3      -1.70049365         5210.953    -0.347
   6   3p3/2  3/2  -2   3      -1.65176138         2972.882     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.210
                                      (S)             1.219
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000549

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07456290     -2023749.791    -0.991
   7   1s1/2  1/2  -1   2    -392.07453981      2023749.891     0.991
                                                      0.101    -0.000

   7   2s1/2 -1/2  -1   7     -43.01512658      -180187.429    -0.998
   7   2s1/2  1/2  -1   3     -43.01455927       180190.434     0.998
                                                      3.005    -0.000

   7   2p3/2 -3/2  -2   9     -35.62098123       -30283.040    -0.998
   7   2p3/2 -1/2  -2   3     -35.62082998       -10101.813    -0.332
   7   2p1/2 -1/2   1   5     -36.14111093       -53018.868     0.331
   7   2p3/2  1/2  -2   3     -35.62067881        10087.068     0.333
   7   2p1/2  1/2   1   3     -36.14125914        53033.099    -0.333
   7   2p3/2  3/2  -2   3     -35.62052772        30283.548     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94775449       -25420.547    -1.000
   7   3s1/2  1/2  -1   3      -3.94626322        25419.761     1.000
                                                     -0.786     0.000

   7   3p3/2 -3/2  -2  14      -2.02922648        -3606.061    -1.000
   7   3p3/2 -1/2  -2   4      -2.02872927        -1226.997    -0.312
   7   3p1/2 -1/2   1   5      -2.08982189        -6308.704     0.312
   7   3p3/2  1/2  -2   3      -2.02824004         1178.664     0.354
   7   3p1/2  1/2   1   3      -2.09031227         6357.210    -0.354
   7   3p3/2  3/2  -2   3      -2.02775842         3605.882     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.308
                                      (S)             2.320
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000422

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27916756     -2312202.624    -0.990
   8   1s1/2  1/2  -1   2    -430.27928160      2312200.225     0.990
                                                     -2.399     0.000

   8   2s1/2 -1/2  -1   7     -48.08655574      -209221.481    -0.998
   8   2s1/2  1/2  -1   3     -48.09985079       209147.992     0.998
                                                    -73.489     0.000

   8   2p3/2 -3/2  -2   9     -40.14652739       -35209.178    -0.998
   8   2p3/2 -1/2  -2   4     -40.14996957       -11576.235    -0.347
   8   2p1/2 -1/2   1   5     -40.78740591       -62063.494     0.346
   8   2p3/2  1/2  -2   3     -40.15344844        11900.253     0.318
   8   2p1/2  1/2   1   3     -40.78400328        61752.079    -0.317
   8   2p3/2  3/2  -2   3     -40.15696521        35196.763     0.998
                                                      0.188     0.000

   8   3s1/2 -1/2  -1  11      -4.48047255       -29986.277    -1.000
   8   3s1/2  1/2  -1   3      -4.51202226        30015.674     1.000
                                                     29.397    -0.000

   8   3p3/2 -3/2  -2  13      -2.37305944        -4292.685    -1.000
   8   3p3/2 -1/2  -2   4      -2.38095456        -1184.420    -0.614
   8   3p1/2 -1/2   1   5      -2.47287074        -7833.755     0.614
   8   3p3/2  1/2  -2   4      -2.39053289         2197.776    -0.071
   8   3p1/2  1/2   1   4      -2.46324974         6813.759     0.071
   8   3p3/2  3/2  -2   3      -2.40380851         4299.345     1.000
                                                      0.021    -0.000

  ---------------------------------------------------------
                                                    -46.283
                                      (S)           -46.491
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002988


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0350398296
                  INT       -0.0350398296     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008240694
                  INT       -0.0008240694     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000063920
                  INT        0.0000063920     RAT   1.0000000000
 IT   2  charge   DNS       -0.0185482729
                  INT       -0.0185482729     RAT   1.0000000000
 IT   2  spin     DNS       -0.0026571482
                  INT       -0.0026571482     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001607589
                  INT       -0.0001607589     RAT   1.0000000000
 IT   3  charge   DNS       -0.0038961241
                  INT       -0.0038961241     RAT   1.0000000000
 IT   3  spin     DNS       -0.0049992304
                  INT       -0.0049992304     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000680172
                  INT        0.0000680172     RAT   1.0000000000
 IT   4  charge   DNS        0.0022133368
                  INT        0.0022133368     RAT   1.0000000000
 IT   4  spin     DNS       -0.0058186836
                  INT       -0.0058186836     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002931427
                  INT        0.0002931427     RAT   1.0000000000
 IT   5  charge   DNS       -0.0344088146
                  INT       -0.0344088146     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007383330
                  INT       -0.0007383330     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000391318
                  INT       -0.0000391318     RAT   1.0000000000
 IT   6  charge   DNS       -0.0525946040
                  INT       -0.0525946040     RAT   1.0000000000
 IT   6  spin     DNS       -0.0041090465
                  INT       -0.0041090465     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001181550
                  INT       -0.0001181550     RAT   1.0000000000
 IT   7  charge   DNS       -0.0480938009
                  INT       -0.0480938009     RAT   1.0000000000
 IT   7  spin     DNS       -0.0058792020
                  INT       -0.0058792020     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001183108
                  INT       -0.0001183108     RAT   1.0000000000
 IT   8  charge   DNS       -0.0324749389
                  INT       -0.0324749389     RAT   1.0000000000
 IT   8  spin     DNS        0.0034088281
                  INT        0.0034088281     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006142974
                  INT       -0.0006142974     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3672379701
 <SCF>:     TOTDOSEF    27.3305565514  TOTDOSEFX   27.3305565514

 <CHRDNS>:  TOTNOS       9.3672379701  DQ           0.3672379701
 <CHRDNS>:  TOTDOS      27.3305565514  TOTDOSX     27.3305565514


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.36723797 els.
 E_F CORRECTION     -0.01343690
 NEW FERMI ENERGY    0.70154999


  33 E= 0.7015 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1233   1.0387    0.0038  -0.0019  -0.00000  0.00000    -5.18 s      0.09
  p    1.2422   1.5132   -0.0147  -0.0077   0.00134 -0.00000     0.04 ns     0.00
  d    1.5729   0.3206    0.0371   0.0014  -0.00627 -0.00005    -0.02 cor    0.09
  f    0.3594   0.0595    0.0020   0.0006  -0.00172  0.00003   -0.01
 sum   3.2978   2.9320    0.0282  -0.0076  -0.00665 -0.00002    -5.17 v+c   -5.08
 E_band         1.28563595 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1395   0.5665   -0.0003  -0.0020   0.00000  0.00000    -9.72 s      0.64
  p    1.9054   0.6790   -0.1545  -0.0006   0.00234 -0.00008    -0.09 ns    -0.01
  d   14.2902   2.6057   -0.7744  -0.0149   0.08036 -0.00170    -0.31 cor    0.64
  f    0.3688   0.0670    0.0017   0.0005  -0.00159  0.00003   -0.01
 sum  16.7039   3.9182   -0.9276  -0.0169   0.08111 -0.00174   -10.13 v+c   -9.49
 E_band         2.23488596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1368   0.6102    0.0003  -0.0022  -0.00000  0.00000   -10.66 s      1.73
  p    1.7618   0.7466   -0.1265  -0.0020   0.00219 -0.00006    -0.05 ns    -0.01
  d   14.2934   3.6145   -0.4256  -0.0406   0.06711 -0.00044     0.01 cor    1.72
  f    0.3570   0.0637    0.0016   0.0005  -0.00157  0.00003   -0.01
 sum  16.5490   5.0350   -0.5503  -0.0443   0.06774 -0.00047   -10.71 v+c   -8.99
 E_band         2.90055847 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1375   0.6437   -0.0002   0.0025  -0.00000 -0.00000    16.87 s    -42.90
  p    1.7141   0.7892   -0.1264   0.0050   0.00235 -0.00011    -0.18 ns     0.20
  d   13.9869   4.6053   -0.9718   0.2711   0.12408 -0.00273    -2.14 cor  -42.70
  f    0.3445   0.0608    0.0027   0.0007  -0.00149  0.00004   -0.01
 sum  16.1831   6.0990   -1.0956   0.2792   0.12495 -0.00281    14.55 v+c  -28.15
 E_band         3.52672107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2377   1.0307    0.0132  -0.0021  -0.00000  0.00000    -5.87 s      0.07
  p    1.2244   1.5226   -0.0094  -0.0072   0.00085  0.00000     0.03 ns     0.00
  d    1.7704   0.3624   -0.0839   0.0028  -0.00615 -0.00018    -0.03 cor    0.07
  f    0.2997   0.0623   -0.0120   0.0008  -0.00171  0.00001   -0.01
 sum   3.5322   2.9780   -0.0920  -0.0058  -0.00701 -0.00018    -5.88 v+c   -5.81
 E_band         1.27121465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1994   0.5562    0.0048  -0.0018  -0.00000  0.00000    -8.67 s      1.22
  p    1.5804   0.7299   -0.1017  -0.0013   0.00106 -0.00003    -0.03 ns    -0.01
  d   11.4484   2.6059   -0.1565  -0.0297   0.02264 -0.00084    -0.10 cor    1.21
  f    0.3292   0.0689   -0.0126   0.0008  -0.00180  0.00000   -0.01
 sum  13.5574   3.9609   -0.2659  -0.0320   0.02189 -0.00087    -8.80 v+c   -7.59
 E_band         2.19247881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2029   0.5964    0.0055  -0.0020  -0.00000  0.00000    -9.84 s      2.32
  p    1.5083   0.7881   -0.0864  -0.0023   0.00101 -0.00002    -0.00 ns    -0.01
  d   16.3403   3.5655    0.2141  -0.0558   0.02239 -0.00034     0.07 cor    2.31
  f    0.3155   0.0658   -0.0123   0.0008  -0.00174  0.00001   -0.01
 sum  18.3670   5.0157    0.1210  -0.0593   0.02166 -0.00036    -9.78 v+c   -7.47
 E_band         2.81682913 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7015 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2089   0.6259    0.0057   0.0031  -0.00000 -0.00000    19.09 s    -46.49
  p    1.4964   0.8223   -0.0888   0.0054   0.00117 -0.00008    -0.15 ns     0.21
  d   21.1624   4.5551    1.1304   0.3580   0.20544 -0.00636    -3.99 cor  -46.28
  f    0.3029   0.0629   -0.0111   0.0009  -0.00168  0.00001   -0.01
 sum  23.1706   6.0663    1.0362   0.3674   0.20494 -0.00643    14.94 v+c  -31.34
 E_band         3.44884724 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3306   9.0000             0.1161           -0.00301
 E_band         4.91434187 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.932033132298070     
 <SCF>:   QEL    21.918224236784560     
 <SCF>:   QEL    23.034992773106481     
 <SCF>:   QEL    24.099007698673301     
 <SCF>:   QEL    12.977991731259182     
 <SCF>:   QEL    21.960861355117711     
 <SCF>:   QEL    23.015722377017777     
 <SCF>:   QEL    24.066262979319461     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93203  -0.06797  -0.00000    1  -0.00272   0.00190
       2   721  22  21.91822  -0.08178   0.00000    1  -0.00272   0.00190
       3   721  23  23.03499   0.03499  -0.00000    1  -0.00272   0.00190
       4   721  24  24.09901   0.09901  -0.00000    1  -0.00272   0.00190
       5   721  13  12.97799  -0.02201  -0.00000    2   0.00272  -0.00190
       6   721  22  21.96086  -0.03914   0.00000    2   0.00272  -0.00190
       7   721  23  23.01572   0.01572  -0.00000    2   0.00272  -0.00190
       8   721  24  24.06626   0.06626   0.00000    2   0.00272  -0.00190

     total energy       -3090.30195220

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752080
 *******************************************************************************

     rms-error for type  1:  V =  6.0087D-01     B =  2.1358D-03
     rms-error for type  2:  V =  2.0870D-01     B =  2.3995D-03
     rms-error for type  3:  V =  4.9519D-01     B =  5.2582D-03
     rms-error for type  4:  V =  3.4079D-01     B =  3.0638D-02
     rms-error for type  5:  V =  4.3177D-01     B =  1.5038D-03
     rms-error for type  6:  V =  3.7763D-01     B =  4.9249D-03
     rms-error for type  7:  V =  8.2539D-02     B =  7.0503D-03
     rms-error for type  8:  V =  4.2681D-01     B =  2.2812D-02
     iter.   9     average:  V =  6.0087D-01     B =  3.0638D-02

     execution time for last iteration        11.921 sec


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


 *******************************************************************************
   9 ERR 0.601E+00 0.306E-01 EF  0.70155 -0.01344 D  27.331 M   0.1161  -0.0030
     ETOT      -3090.30195220    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.363738     2     2    core     -
          Al     1  13   2  s  1/2      -6.715840     2     4    core     -
          Al     1  13   2  p  1/2      -3.960318
          Al     1  13   2  p  3/2      -3.927983     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628883     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126729     2     4    core     -
          Ti     2  22   2  p  1/2     -31.684126
          Ti     2  22   2  p  3/2     -31.261029     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678335
          Ti     2  22   3  p  3/2      -1.630297     6    18    core     -

          V      3  23   1  s  1/2    -392.046039     2     2    core     -
          V      3  23   2  s  1/2     -42.985992     2     4    core     -
          V      3  23   2  p  1/2     -36.112311
          V      3  23   2  p  3/2     -35.591885     6    10    core     -
          V      3  23   3  s  1/2      -3.925881     2    12    core     -
          V      3  23   3  p  1/2      -2.070295
          V      3  23   3  p  3/2      -2.008900     6    18    core     -

          Cr     4  24   1  s  1/2    -430.259914     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.767311
          Cr     4  24   2  p  3/2     -40.133405     6    10    core     -
          Cr     4  24   3  s  1/2      -4.483397     2    12    core     -
          Cr     4  24   3  p  1/2      -2.453351
          Cr     4  24   3  p  3/2      -2.376539     6    18    core     -

          Al     5  13   1  s  1/2    -109.389180     2     2    core     -
          Al     5  13   2  s  1/2      -6.734491     2     4    core     -
          Al     5  13   2  p  1/2      -3.979247
          Al     5  13   2  p  3/2      -3.946881     6    10    core     -

          Ti     6  22   1  s  1/2    -355.656108     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155711     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712966
          Ti     6  22   2  p  3/2     -31.289874     6    10    core     -
          Ti     6  22   3  s  1/2      -3.382088     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697257
          Ti     6  22   3  p  3/2      -1.649040     6    18    core     -

          V      7  23   1  s  1/2    -392.071136     2     2    core     -
          V      7  23   2  s  1/2     -43.012446     2     4    core     -
          V      7  23   2  p  1/2     -36.138643
          V      7  23   2  p  3/2     -35.618223     6    10    core     -
          V      7  23   3  s  1/2      -3.946319     2    12    core     -
          V      7  23   3  p  1/2      -2.089451
          V      7  23   3  p  3/2      -2.027899     6    18    core     -

          Cr     8  24   1  s  1/2    -430.274029     2     2    core     -
          Cr     8  24   2  s  1/2     -48.089634     2     4    core     -
          Cr     8  24   2  p  1/2     -40.781860
          Cr     8  24   2  p  3/2     -40.147957     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495553     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464774
          Cr     8  24   3  p  3/2      -2.387863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36376763      -345272.333    -0.997
   1   1s1/2  1/2  -1   2    -109.36370830       345272.434     0.997
                                                      0.100    -0.000

   1   2s1/2 -1/2  -1  12      -6.71587546       -23339.913    -1.000
   1   2s1/2  1/2  -1   3      -6.71580363        23339.906     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.92802671        -3544.829    -1.000
   1   2p3/2 -1/2  -2   4      -3.92799778        -1184.270    -0.331
   1   2p1/2 -1/2   1   5      -3.96030320        -6004.219     0.331
   1   2p3/2  1/2  -2   3      -3.92796891         1178.973     0.336
   1   2p1/2  1/2   1   3      -3.96033206         6009.505    -0.335
   1   2p3/2  3/2  -2   3      -3.92794008         3544.840     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:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62889029     -1761369.435    -0.992
   2   1s1/2  1/2  -1   2    -355.62887482      1761369.433     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.12680752      -154149.821    -0.999
   2   2s1/2  1/2  -1   3     -38.12665081       154150.596     0.999
                                                      0.775    -0.000

   2   2p3/2 -3/2  -2  10     -31.26109325       -25851.568    -0.998
   2   2p3/2 -1/2  -2   3     -31.26105053        -8619.399    -0.333
   2   2p1/2 -1/2   1   5     -31.68410490       -45074.976     0.332
   2   2p3/2  1/2  -2   3     -31.26100782         8615.025     0.333
   2   2p1/2  1/2   1   3     -31.68414689        45079.216    -0.332
   2   2p3/2  3/2  -2   2     -31.26096511        25851.700     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36166230       -21207.501    -1.000
   2   3s1/2  1/2  -1   3      -3.36121049        21207.402     1.000
                                                     -0.100     0.000

   2   3p3/2 -3/2  -2  14      -1.63052177        -2962.697    -1.000
   2   3p3/2 -1/2  -2   4      -1.63037114         -995.443    -0.325
   2   3p1/2 -1/2   1   5      -1.67826150        -5173.033     0.325
   2   3p3/2  1/2  -2   3      -1.63022145          979.892     0.342
   2   3p1/2  1/2   1   3      -1.67841135         5188.602    -0.341
   2   3p3/2  3/2  -2   3      -1.63007269         2962.676     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.668
                                      (S)             0.674
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000381

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04605084     -2023750.584    -0.991
   3   1s1/2  1/2  -1   2    -392.04602725      2023750.662     0.991
                                                      0.077    -0.000

   3   2s1/2 -1/2  -1   7     -42.98621504      -180184.999    -0.998
   3   2s1/2  1/2  -1   3     -42.98576872       180187.337     0.998
                                                      2.338    -0.000

   3   2p3/2 -3/2  -2   9     -35.59206415       -30282.785    -0.998
   3   2p3/2 -1/2  -2   3     -35.59194463       -10100.160    -0.332
   3   2p1/2 -1/2   1   5     -36.11225204       -53019.854     0.331
   3   2p3/2  1/2  -2   3     -35.59182517        10088.506     0.333
   3   2p1/2  1/2   1   3     -36.11236921        53031.108    -0.332
   3   2p3/2  3/2  -2   3     -35.59170576        30283.180     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.92646837       -25382.397    -1.000
   3   3s1/2  1/2  -1   3      -3.92529461        25381.791     1.000
                                                     -0.605     0.000

   3   3p3/2 -3/2  -2  14      -2.00947808        -3597.162    -1.000
   3   3p3/2 -1/2  -2   4      -2.00908760        -1218.603    -0.316
   3   3p1/2 -1/2   1   5      -2.07010696        -6298.998     0.316
   3   3p3/2  1/2  -2   3      -2.00870205         1180.507     0.350
   3   3p1/2  1/2   1   3      -2.07049337         6337.222    -0.350
   3   3p3/2  3/2  -2   3      -2.00832127         3597.028     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.800
                                      (S)             1.810
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000402

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25986510     -2312200.775    -0.990
   4   1s1/2  1/2  -1   2    -430.25996307      2312198.596     0.990
                                                     -2.179     0.000

   4   2s1/2 -1/2  -1   7     -48.06894595      -209214.177    -0.998
   4   2s1/2  1/2  -1   3     -48.08109039       209146.982     0.998
                                                    -67.194     0.000

   4   2p3/2 -3/2  -2   9     -40.12863985       -35207.874    -0.998
   4   2p3/2 -1/2  -2   4     -40.13178629       -11589.387    -0.346
   4   2p1/2 -1/2   1   5     -40.76889676       -62049.297     0.345
   4   2p3/2  1/2  -2   3     -40.13496337        11885.285     0.319
   4   2p1/2  1/2   1   3     -40.76578939        61764.922    -0.318
   4   2p3/2  3/2  -2   3     -40.13817202        35196.523     0.998
                                                      0.171     0.000

   4   3s1/2 -1/2  -1  11      -4.46898280       -29961.379    -1.000
   4   3s1/2  1/2  -1   3      -4.49781190        29988.409     1.000
                                                     27.030    -0.000

   4   3p3/2 -3/2  -2  13      -2.36249607        -4286.734    -1.000
   4   3p3/2 -1/2  -2   4      -2.36986314        -1189.228    -0.596
   4   3p1/2 -1/2   1   5      -2.46004733        -7815.995     0.596
   4   3p3/2  1/2  -2   4      -2.37870497         2109.931    -0.035
   4   3p1/2  1/2   1   4      -2.45116614         6889.183     0.035
   4   3p3/2  3/2  -2   3      -2.39058270         4292.869     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -42.146
                                      (S)           -42.344
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003231

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.38920843      -345276.069    -0.997
   5   1s1/2  1/2  -1   2    -109.38915130       345276.150     0.997
                                                      0.081    -0.000

   5   2s1/2 -1/2  -1  12      -6.73452506       -23353.665    -1.000
   5   2s1/2  1/2  -1   3      -6.73445711        23353.655     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.94692179        -3548.093    -1.000
   5   2p3/2 -1/2  -2   4      -3.94689459        -1185.199    -0.331
   5   2p1/2 -1/2   1   5      -3.97923375        -6009.855     0.331
   5   2p3/2  1/2  -2   3      -3.94686743         1180.218     0.335
   5   2p1/2  1/2   1   3      -3.97926090         6014.827    -0.335
   5   2p3/2  3/2  -2   3      -3.94684032         3548.103     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65611559     -1761366.961    -0.992
   6   1s1/2  1/2  -1   2    -355.65609954      1761366.988     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.15584377      -154150.228    -0.999
   6   2s1/2  1/2  -1   3     -38.15557817       154151.594     0.999
                                                      1.366    -0.000

   6   2p3/2 -3/2  -2  10     -31.28998159       -25851.301    -0.998
   6   2p3/2 -1/2  -2   3     -31.28990993        -8620.809    -0.332
   6   2p1/2 -1/2   1   5     -31.71293042       -45073.128     0.331
   6   2p3/2  1/2  -2   3     -31.28983828         8613.474     0.333
   6   2p1/2  1/2   1   3     -31.71300078        45080.229    -0.332
   6   2p3/2  3/2  -2   3     -31.28976667        25851.533     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38247896       -21247.862    -1.000
   6   3s1/2  1/2  -1   3      -3.38169714        21247.744     1.000
                                                     -0.118     0.000

   6   3p3/2 -3/2  -2  14      -1.64942889        -2971.889    -1.000
   6   3p3/2 -1/2  -2   4      -1.64916682        -1004.398    -0.319
   6   3p1/2 -1/2   1   5      -1.69712974        -5182.826     0.319
   6   3p3/2  1/2  -2   3      -1.64890760          977.482     0.347
   6   3p1/2  1/2   1   3      -1.69738920         5209.767    -0.347
   6   3p3/2  3/2  -2   3      -1.64865111         2971.858     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.267
                                      (S)             1.276
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000575

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07114743     -2023748.740    -0.991
   7   1s1/2  1/2  -1   2    -392.07112405      2023748.844     0.991
                                                      0.104    -0.000

   7   2s1/2 -1/2  -1   7     -43.01274462      -180184.679    -0.998
   7   2s1/2  1/2  -1   3     -43.01214786       180187.844     0.998
                                                      3.165    -0.000

   7   2p3/2 -3/2  -2   9     -35.61846155       -30282.464    -0.998
   7   2p3/2 -1/2  -2   3     -35.61830255       -10102.005    -0.332
   7   2p1/2 -1/2   1   5     -36.13856524       -53017.531     0.331
   7   2p3/2  1/2  -2   3     -35.61814363        10086.504     0.334
   7   2p1/2  1/2   1   3     -36.13872104        53032.490    -0.333
   7   2p3/2  3/2  -2   3     -35.61798482        30282.999     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94710195       -25416.527    -1.000
   7   3s1/2  1/2  -1   3      -3.94553562        25415.689     1.000
                                                     -0.838     0.000

   7   3p3/2 -3/2  -2  14      -2.02866931        -3605.227    -1.000
   7   3p3/2 -1/2  -2   4      -2.02814682        -1228.013    -0.311
   7   3p1/2 -1/2   1   5      -2.08920183        -6305.946     0.310
   7   3p3/2  1/2  -2   4      -2.02763314         1177.261     0.355
   7   3p1/2  1/2   1   4      -2.08971674         6356.883    -0.355
   7   3p3/2  3/2  -2   3      -2.02712784         3605.036     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.420
                                      (S)             2.432
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000442

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27397318     -2312200.684    -0.990
   8   1s1/2  1/2  -1   2    -430.27408436      2312198.304     0.990
                                                     -2.380     0.000

   8   2s1/2 -1/2  -1   7     -48.08302369      -209216.630    -0.998
   8   2s1/2  1/2  -1   3     -48.09624482       209143.533     0.998
                                                    -73.097     0.000

   8   2p3/2 -3/2  -2   9     -40.14276859       -35208.192    -0.998
   8   2p3/2 -1/2  -2   4     -40.14619156       -11576.787    -0.347
   8   2p1/2 -1/2   1   5     -40.78358886       -62061.007     0.346
   8   2p3/2  1/2  -2   3     -40.14965082        11898.978     0.318
   8   2p1/2  1/2   1   3     -40.78020544        61751.352    -0.317
   8   2p3/2  3/2  -2   3     -40.15314754        35195.844     0.998
                                                      0.187     0.000

   8   3s1/2 -1/2  -1  11      -4.47987575       -29979.672    -1.000
   8   3s1/2  1/2  -1   3      -4.51123172        30009.010     1.000
                                                     29.339    -0.000

   8   3p3/2 -3/2  -2  13      -2.37258563        -4291.347    -1.000
   8   3p3/2 -1/2  -2   4      -2.38044294        -1184.440    -0.613
   8   3p1/2 -1/2   1   5      -2.47221760        -7830.932     0.612
   8   3p3/2  1/2  -2   4      -2.38996856         2191.084    -0.068
   8   3p1/2  1/2   1   4      -2.46264941         6817.660     0.069
   8   3p3/2  3/2  -2   3      -2.40314223         4297.993     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -45.931
                                      (S)           -46.138
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002973


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318034333
                  INT       -0.0318034333     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006440333
                  INT       -0.0006440333     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000111240
                  INT        0.0000111240     RAT   1.0000000000
 IT   2  charge   DNS       -0.0302232119
                  INT       -0.0302232119     RAT   1.0000000000
 IT   2  spin     DNS        0.0000928771
                  INT        0.0000928771     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003258716
                  INT       -0.0003258716     RAT   1.0000000000
 IT   3  charge   DNS       -0.0048922897
                  INT       -0.0048922897     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024804844
                  INT       -0.0024804844     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001610773
                  INT       -0.0001610773     RAT   1.0000000000
 IT   4  charge   DNS        0.0120153465
                  INT        0.0120153465     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010104615
                  INT       -0.0010104615     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000676020
                  INT        0.0000676020     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325904310
                  INT       -0.0325904310     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003923246
                  INT       -0.0003923246     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000094816
                  INT       -0.0000094816     RAT   1.0000000000
 IT   6  charge   DNS       -0.0481790156
                  INT       -0.0481790156     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023894443
                  INT       -0.0023894443     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001288084
                  INT       -0.0001288084     RAT   1.0000000000
 IT   7  charge   DNS       -0.0387591675
                  INT       -0.0387591675     RAT   1.0000000000
 IT   7  spin     DNS       -0.0048498627
                  INT       -0.0048498627     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000719942
                  INT       -0.0000719942     RAT   1.0000000000
 IT   8  charge   DNS       -0.0212190865
                  INT       -0.0212190865     RAT   1.0000000000
 IT   8  spin     DNS        0.0034984700
                  INT        0.0034984700     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004625066
                  INT       -0.0004625066     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9410607287
 <SCF>:     TOTDOSEF    31.7305845093  TOTDOSEFX   31.7305845093

 <CHRDNS>:  TOTNOS       8.9410607287  DQ          -0.0589392713
 <CHRDNS>:  TOTDOS      31.7305845093  TOTDOSX     31.7305845093


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.05893927 els.
 E_F CORRECTION      0.00185749
 NEW FERMI ENERGY    0.70340748


  33 E= 0.7034 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1417   1.0412    0.0005  -0.0019  -0.00000  0.00000    -5.02 s      0.09
  p    1.6586   1.5199   -0.0635  -0.0072   0.00144  0.00000     0.03 ns     0.00
  d    1.5367   0.3244   -0.0076   0.0018  -0.00488 -0.00006    -0.02 cor    0.09
  f    0.3781   0.0600   -0.0087   0.0006  -0.00111  0.00002   -0.01
 sum   3.7151   2.9454   -0.0793  -0.0067  -0.00455 -0.00004    -5.01 v+c   -4.92
 E_band         1.29274322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7034 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1802   0.5661   -0.0039  -0.0019   0.00000  0.00000    -9.48 s      0.67
  p    2.7990   0.6752   -0.2077   0.0000   0.00151 -0.00007    -0.09 ns    -0.01
  d   16.8966   2.5805   -0.5659  -0.0158   0.02371 -0.00136    -0.23 cor    0.67
  f    0.3940   0.0674   -0.0093   0.0006  -0.00095  0.00003   -0.01
 sum  20.2698   3.8892   -0.7868  -0.0171   0.02427 -0.00140    -9.81 v+c   -9.14
 E_band         2.22086373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7034 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1746   0.6096   -0.0032  -0.0021   0.00000  0.00000   -10.45 s      1.81
  p    2.6072   0.7430   -0.1914  -0.0014   0.00183 -0.00006    -0.05 ns    -0.01
  d   18.4357   3.5631   -0.5336  -0.0394   0.05003 -0.00040     0.02 cor    1.80
  f    0.3798   0.0641   -0.0089   0.0006  -0.00095  0.00003   -0.01
 sum  21.5973   4.9798   -0.7371  -0.0423   0.05090 -0.00044   -10.49 v+c   -8.69
 E_band         2.87232001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7034 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1739   0.6437   -0.0041   0.0025   0.00000 -0.00000    16.77 s    -42.34
  p    2.5337   0.7870   -0.2002   0.0056   0.00219 -0.00011    -0.18 ns     0.20
  d   17.6595   4.5789   -1.8001   0.2734   0.15844 -0.00298    -2.24 cor  -42.15
  f    0.3664   0.0613   -0.0075   0.0008  -0.00089  0.00003   -0.01
 sum  20.7334   6.0709   -2.0119   0.2822   0.15974 -0.00306    14.34 v+c  -27.81
 E_band         3.51618783 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7034 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   1.0330    0.0041  -0.0020  -0.00000  0.00000    -5.58 s      0.07
  p    1.5856   1.5278   -0.0512  -0.0068   0.00098  0.00000     0.03 ns     0.00
  d    1.9483   0.3637   -0.0690   0.0027  -0.00746 -0.00016    -0.03 cor    0.07
  f    0.3569   0.0623   -0.0180   0.0008  -0.00155  0.00001   -0.01
 sum   4.1269   2.9869   -0.1340  -0.0053  -0.00803 -0.00015    -5.59 v+c   -5.51
 E_band         1.27642797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7034 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2254   0.5559   -0.0026  -0.0017   0.00000  0.00000    -8.33 s      1.28
  p    2.2716   0.7272   -0.1559  -0.0008   0.00136 -0.00003    -0.03 ns    -0.01
  d   12.5750   2.5910   -0.4563  -0.0265   0.01618 -0.00080    -0.09 cor    1.27
  f    0.3909   0.0688   -0.0195   0.0008  -0.00163  0.00000   -0.01
 sum  15.4629   3.9428   -0.6343  -0.0281   0.01591 -0.00083    -8.46 v+c   -7.20
 E_band         2.18726182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7034 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2265   0.5974   -0.0019  -0.0019   0.00000  0.00000    -9.54 s      2.43
  p    2.1570   0.7879   -0.1421  -0.0018   0.00136 -0.00002    -0.01 ns    -0.01
  d   17.3663   3.6011   -0.3184  -0.0520   0.01685 -0.00023     0.10 cor    2.42
  f    0.3752   0.0657   -0.0188   0.0008  -0.00157  0.00001   -0.01
 sum  20.1250   5.0521   -0.4812  -0.0549   0.01663 -0.00025    -9.46 v+c   -7.04
 E_band         2.84520062 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7034 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2315   0.6272   -0.0024   0.0031   0.00000 -0.00000    19.31 s    -46.14
  p    2.1329   0.8227   -0.1500   0.0058   0.00160 -0.00008    -0.15 ns     0.21
  d   21.3928   4.6103   -0.0222   0.3645   0.15692 -0.00543    -3.61 cor  -45.93
  f    0.3606   0.0628   -0.0171   0.0010  -0.00150  0.00001   -0.01
 sum  24.1177   6.1230   -0.1918   0.3744   0.15702 -0.00550    15.54 v+c  -30.39
 E_band         3.49135699 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.7306   9.0000             0.1220           -0.00278
 E_band         4.92306489 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.945443140138615     
 <SCF>:   QEL    21.889219795971982     
 <SCF>:   QEL    22.979819069893946     
 <SCF>:   QEL    24.070917949273806     
 <SCF>:   QEL    12.986880184335039     
 <SCF>:   QEL    21.942843325106779     
 <SCF>:   QEL    23.052068272188482     
 <SCF>:   QEL    24.123029924385673     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94544  -0.05456  -0.00000    1  -0.02022   0.01417
       2   721  22  21.88922  -0.11078  -0.00000    1  -0.02022   0.01417
       3   721  23  22.97982  -0.02018   0.00000    1  -0.02022   0.01417
       4   721  24  24.07092   0.07092  -0.00000    1  -0.02022   0.01417
       5   721  13  12.98688  -0.01312  -0.00000    2   0.02022  -0.01417
       6   721  22  21.94284  -0.05716   0.00000    2   0.02022  -0.01417
       7   721  23  23.05207   0.05207  -0.00000    2   0.02022  -0.01417
       8   721  24  24.12303   0.12303  -0.00000    2   0.02022  -0.01417

     total energy       -3090.30009321

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752205
 *******************************************************************************

     rms-error for type  1:  V =  2.6021D-01     B =  1.4491D-03
     rms-error for type  2:  V =  6.8147D-02     B =  2.0908D-03
     rms-error for type  3:  V =  6.5514D-02     B =  4.4053D-03
     rms-error for type  4:  V =  1.9478D-01     B =  2.8366D-02
     rms-error for type  5:  V =  5.0274D-01     B =  1.2253D-03
     rms-error for type  6:  V =  4.4461D-02     B =  3.4555D-03
     rms-error for type  7:  V =  1.8542D-01     B =  5.6159D-03
     rms-error for type  8:  V =  1.0076D-01     B =  2.1201D-02
     iter.  10     average:  V =  5.0274D-01     B =  2.8366D-02

     execution time for last iteration        11.917 sec


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


 *******************************************************************************
  10 ERR 0.503E+00 0.284E-01 EF  0.70341  0.00186 D  31.731 M   0.1220  -0.0028
     ETOT      -3090.30009321    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.373729     2     2    core     -
          Al     1  13   2  s  1/2      -6.726099     2     4    core     -
          Al     1  13   2  p  1/2      -3.970462
          Al     1  13   2  p  3/2      -3.938124     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637319     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136252     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693565
          Ti     2  22   2  p  3/2     -31.270471     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367336     2    12    core     -
          Ti     2  22   3  p  1/2      -1.683744
          Ti     2  22   3  p  3/2      -1.635652     6    18    core     -

          V      3  23   1  s  1/2    -392.054296     2     2    core     -
          V      3  23   2  s  1/2     -42.995765     2     4    core     -
          V      3  23   2  p  1/2     -36.121954
          V      3  23   2  p  3/2     -35.601535     6    10    core     -
          V      3  23   3  s  1/2      -3.931816     2    12    core     -
          V      3  23   3  p  1/2      -2.075751
          V      3  23   3  p  3/2      -2.014290     6    18    core     -

          Cr     4  24   1  s  1/2    -430.258375     2     2    core     -
          Cr     4  24   2  s  1/2     -48.078645     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770312
          Cr     4  24   2  p  3/2     -40.136452     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488005     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457594
          Cr     4  24   3  p  3/2      -2.380740     6    18    core     -

          Al     5  13   1  s  1/2    -109.401996     2     2    core     -
          Al     5  13   2  s  1/2      -6.747733     2     4    core     -
          Al     5  13   2  p  1/2      -3.992360
          Al     5  13   2  p  3/2      -3.959990     6    10    core     -

          Ti     6  22   1  s  1/2    -355.661854     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162930     2     4    core     -
          Ti     6  22   2  p  1/2     -31.720036
          Ti     6  22   2  p  3/2     -31.296953     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387165     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701978
          Ti     6  22   3  p  3/2      -1.653723     6    18    core     -

          V      7  23   1  s  1/2    -392.074718     2     2    core     -
          V      7  23   2  s  1/2     -43.017883     2     4    core     -
          V      7  23   2  p  1/2     -36.143881
          V      7  23   2  p  3/2     -35.623473     6    10    core     -
          V      7  23   3  s  1/2      -3.949954     2    12    core     -
          V      7  23   3  p  1/2      -2.092783
          V      7  23   3  p  3/2      -2.031192     6    18    core     -

          Cr     8  24   1  s  1/2    -430.269310     2     2    core     -
          Cr     8  24   2  s  1/2     -48.090268     2     4    core     -
          Cr     8  24   2  p  1/2     -40.781818
          Cr     8  24   2  p  3/2     -40.147967     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498870     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467860
          Cr     8  24   3  p  3/2      -2.390930     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37376210      -345272.841    -0.997
   1   1s1/2  1/2  -1   2    -109.37369684       345272.952     0.997
                                                      0.111    -0.000

   1   2s1/2 -1/2  -1  12      -6.72613890       -23342.012    -1.000
   1   2s1/2  1/2  -1   3      -6.72605992        23342.004     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.93817182        -3545.271    -1.000
   1   2p3/2 -1/2  -2   4      -3.93813999        -1184.684    -0.331
   1   2p1/2 -1/2   1   5      -3.97044653        -6004.687     0.330
   1   2p3/2  1/2  -2   3      -3.93810822         1178.858     0.336
   1   2p1/2  1/2   1   3      -3.97047829         6010.501    -0.336
   1   2p3/2  3/2  -2   3      -3.93807652         3545.283     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.103
  *********************************************************


          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    -355.63732736     -1761367.794    -0.992
   2   1s1/2  1/2  -1   2    -355.63731107      1761367.790     0.992
                                                     -0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13634071      -154150.292    -0.999
   2   2s1/2  1/2  -1   3     -38.13616319       154151.177     0.999
                                                      0.885    -0.000

   2   2p3/2 -3/2  -2  10     -31.27054336       -25851.433    -0.998
   2   2p3/2 -1/2  -2   3     -31.27049511        -8619.640    -0.332
   2   2p1/2 -1/2   1   5     -31.69354090       -45074.460     0.332
   2   2p3/2  1/2  -2   3     -31.27044688         8614.701     0.333
   2   2p1/2  1/2   1   3     -31.69358830        45079.247    -0.332
   2   2p3/2  3/2  -2   3     -31.27039865        25851.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36759186       -21221.812    -1.000
   2   3s1/2  1/2  -1   3      -3.36707922        21221.703     1.000
                                                     -0.109     0.000

   2   3p3/2 -3/2  -2  14      -1.63590675        -2965.919    -1.000
   2   3p3/2 -1/2  -2   4      -1.63573570         -997.593    -0.324
   2   3p1/2 -1/2   1   5      -1.68366056        -5177.470     0.324
   2   3p3/2  1/2  -2   3      -1.63556587          979.950     0.343
   2   3p1/2  1/2   1   3      -1.68383058         5195.133    -0.342
   2   3p3/2  3/2  -2   3      -1.63539722         2965.894     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.765
                                      (S)             0.771
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000426

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05430879     -2023748.230    -0.991
   3   1s1/2  1/2  -1   2    -392.05428337      2023748.315     0.991
                                                      0.085    -0.000

   3   2s1/2 -1/2  -1   7     -42.99601954      -180184.888    -0.998
   3   2s1/2  1/2  -1   3     -42.99551038       180187.562     0.998
                                                      2.674    -0.000

   3   2p3/2 -3/2  -2   9     -35.60173898       -30282.469    -0.998
   3   2p3/2 -1/2  -2   3     -35.60160281       -10100.878    -0.332
   3   2p1/2 -1/2   1   5     -36.12188722       -53018.539     0.331
   3   2p3/2  1/2  -2   3     -35.60146670        10087.601     0.333
   3   2p1/2  1/2   1   3     -36.12202070        53031.358    -0.332
   3   2p3/2  3/2  -2   3     -35.60133066        30282.921     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93248496       -25399.000    -1.000
   3   3s1/2  1/2  -1   3      -3.93114744        25398.302     1.000
                                                     -0.697     0.000

   3   3p3/2 -3/2  -2  14      -2.01494933        -3600.879    -1.000
   3   3p3/2 -1/2  -2   4      -2.01450372        -1222.645    -0.314
   3   3p1/2 -1/2   1   5      -2.07553672        -6302.542     0.314
   3   3p3/2  1/2  -2   3      -2.01406453         1179.246     0.352
   3   3p1/2  1/2   1   3      -2.07597692         6346.090    -0.352
   3   3p3/2  3/2  -2   3      -2.01363150         3600.725     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.051
                                      (S)             2.062
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000450

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25833421     -2312193.010    -0.990
   4   1s1/2  1/2  -1   2    -430.25841657      2312190.946     0.990
                                                     -2.064     0.000

   4   2s1/2 -1/2  -1   7     -48.07280237      -209203.535    -0.998
   4   2s1/2  1/2  -1   3     -48.08448777       209138.766     0.998
                                                    -64.768     0.000

   4   2p3/2 -3/2  -2   9     -40.13186948       -35205.377    -0.998
   4   2p3/2 -1/2  -2   4     -40.13489650       -11594.048    -0.345
   4   2p1/2 -1/2   1   5     -40.77183510       -62040.062     0.344
   4   2p3/2  1/2  -2   3     -40.13795188        11878.606     0.320
   4   2p1/2  1/2   1   3     -40.76884692        61766.609    -0.319
   4   2p3/2  3/2  -2   3     -40.14103643        35194.437     0.998
                                                      0.165     0.000

   4   3s1/2 -1/2  -1  11      -4.47414702       -29971.234    -1.000
   4   3s1/2  1/2  -1   3      -4.50186302        29997.534     1.000
                                                     26.300    -0.000

   4   3p3/2 -3/2  -2  13      -2.36724299        -4289.199    -1.000
   4   3p3/2 -1/2  -2   4      -2.37438840        -1193.256    -0.588
   4   3p1/2 -1/2   1   5      -2.46396594        -7816.692     0.587
   4   3p3/2  1/2  -2   4      -2.38292263         2076.047    -0.020
   4   3p1/2  1/2   1   4      -2.45539348         6927.962     0.020
   4   3p3/2  3/2  -2   3      -2.39423790         4295.162     1.000
                                                      0.023    -0.000

  ---------------------------------------------------------
                                                    -40.344
                                      (S)           -40.532
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003078

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40202708      -345276.512    -0.997
   5   1s1/2  1/2  -1   2    -109.40196404       345276.603     0.997
                                                      0.091    -0.000

   5   2s1/2 -1/2  -1  12      -6.74777022       -23355.569    -1.000
   5   2s1/2  1/2  -1   3      -6.74769528        23355.558     1.000
                                                     -0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.96003544        -3548.493    -1.000
   5   2p3/2 -1/2  -2   4      -3.96000541        -1185.592    -0.331
   5   2p1/2 -1/2   1   5      -3.99234534        -6010.258     0.331
   5   2p3/2  1/2  -2   3      -3.95997544         1180.095     0.336
   5   2p1/2  1/2   1   3      -3.99237530         6015.744    -0.335
   5   2p3/2  3/2  -2   3      -3.95994553         3548.504     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.080
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66186257     -1761365.090    -0.992
   6   1s1/2  1/2  -1   2    -355.66184532      1761365.119     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.16308066      -154149.230    -0.999
   6   2s1/2  1/2  -1   3     -38.16277985       154150.782     0.999
                                                      1.552    -0.000

   6   2p3/2 -3/2  -2  10     -31.29707430       -25850.888    -0.998
   6   2p3/2 -1/2  -2   3     -31.29699324        -8621.158    -0.332
   6   2p1/2 -1/2   1   5     -31.71999657       -45071.957     0.331
   6   2p3/2  1/2  -2   3     -31.29691221         8612.862     0.333
   6   2p1/2  1/2   1   3     -31.72007614        45079.986    -0.332
   6   2p3/2  3/2  -2   3     -31.29683121        25851.152     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38760773       -21257.768    -1.000
   6   3s1/2  1/2  -1   3      -3.38672316        21257.631     1.000
                                                     -0.138     0.000

   6   3p3/2 -3/2  -2  14      -1.65416281        -2974.158    -1.000
   6   3p3/2 -1/2  -2   4      -1.65386597        -1007.006    -0.317
   6   3p1/2 -1/2   1   5      -1.70183443        -5184.845     0.317
   6   3p3/2  1/2  -2   3      -1.65357277          976.561     0.349
   6   3p1/2  1/2   1   3      -1.70212792         5215.319    -0.349
   6   3p3/2  3/2  -2   3      -1.65328306         2974.122     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.433
                                      (S)             1.444
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000643

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07473038     -2023746.288    -0.991
   7   1s1/2  1/2  -1   2    -392.07470494      2023746.405     0.991
                                                      0.117    -0.000

   7   2s1/2 -1/2  -1   7     -43.01822356      -180182.738    -0.998
   7   2s1/2  1/2  -1   3     -43.01754175       180186.360     0.998
                                                      3.622    -0.000

   7   2p3/2 -3/2  -2   9     -35.62374510       -30281.829    -0.998
   7   2p3/2 -1/2  -2   3     -35.62356356       -10102.906    -0.332
   7   2p1/2 -1/2   1   5     -36.14379189       -53015.411     0.331
   7   2p3/2  1/2  -2   3     -35.62338215        10085.211     0.334
   7   2p1/2  1/2   1   3     -36.14396974        53032.486    -0.333
   7   2p3/2  3/2  -2   3     -35.62320086        30282.441     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.95084671       -25426.357    -1.000
   7   3s1/2  1/2  -1   3      -3.94906036        25425.385     1.000
                                                     -0.972     0.000

   7   3p3/2 -3/2  -2  14      -2.03207116        -3607.462    -1.000
   7   3p3/2 -1/2  -2   4      -2.03147408        -1232.586    -0.307
   7   3p1/2 -1/2   1   5      -2.09250064        -6305.897     0.307
   7   3p3/2  1/2  -2   4      -2.03088849         1174.721     0.358
   7   3p1/2  1/2   1   4      -2.09308765         6363.977    -0.358
   7   3p3/2  3/2  -2   3      -2.03031374         3607.240     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.753
                                      (S)             2.768
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000498

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26926140     -2312193.008    -0.990
   8   1s1/2  1/2  -1   2    -430.26935882      2312190.712     0.990
                                                     -2.296     0.000

   8   2s1/2 -1/2  -1   7     -48.08379711      -209205.071    -0.998
   8   2s1/2  1/2  -1   3     -48.09673993       209133.407     0.998
                                                    -71.664     0.000

   8   2p3/2 -3/2  -2   9     -40.14288959       -35205.548    -0.998
   8   2p3/2 -1/2  -2   4     -40.14623972       -11579.246    -0.347
   8   2p1/2 -1/2   1   5     -40.78350920       -62053.418     0.346
   8   2p3/2  1/2  -2   3     -40.14962461        11894.508     0.318
   8   2p1/2  1/2   1   3     -40.78019867        61750.445    -0.317
   8   2p3/2  3/2  -2   3     -40.15304537        35193.442     0.998
                                                      0.183     0.000

   8   3s1/2 -1/2  -1  11      -4.48353938       -29983.228    -1.000
   8   3s1/2  1/2  -1   3      -4.51420159        30012.262     1.000
                                                     29.034    -0.000

   8   3p3/2 -3/2  -2  13      -2.37599519        -4292.441    -1.000
   8   3p3/2 -1/2  -2   4      -2.38371974        -1186.300    -0.608
   8   3p1/2 -1/2   1   5      -2.47509342        -7831.124     0.608
   8   3p3/2  1/2  -2   4      -2.39305852         2168.980    -0.059
   8   3p1/2  1/2   1   4      -2.46571257         6841.888     0.059
   8   3p3/2  3/2  -2   3      -2.40586727         4299.013     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -44.725
                                      (S)           -44.926
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002882


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0325408357
                  INT       -0.0325408357     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006898483
                  INT       -0.0006898483     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000092307
                  INT        0.0000092307     RAT   1.0000000000
 IT   2  charge   DNS       -0.0257850463
                  INT       -0.0257850463     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004955746
                  INT       -0.0004955746     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003057121
                  INT       -0.0003057121     RAT   1.0000000000
 IT   3  charge   DNS       -0.0028286852
                  INT       -0.0028286852     RAT   1.0000000000
 IT   3  spin     DNS       -0.0031126415
                  INT       -0.0031126415     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001019960
                  INT       -0.0001019960     RAT   1.0000000000
 IT   4  charge   DNS        0.0107875632
                  INT        0.0107875632     RAT   1.0000000000
 IT   4  spin     DNS       -0.0025009184
                  INT       -0.0025009184     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001388827
                  INT        0.0001388827     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329489228
                  INT       -0.0329489228     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004571949
                  INT       -0.0004571949     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000166888
                  INT       -0.0000166888     RAT   1.0000000000
 IT   6  charge   DNS       -0.0485121427
                  INT       -0.0485121427     RAT   1.0000000000
 IT   6  spin     DNS       -0.0028562487
                  INT       -0.0028562487     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001150475
                  INT       -0.0001150475     RAT   1.0000000000
 IT   7  charge   DNS       -0.0405119436
                  INT       -0.0405119436     RAT   1.0000000000
 IT   7  spin     DNS       -0.0051452116
                  INT       -0.0051452116     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000665538
                  INT       -0.0000665538     RAT   1.0000000000
 IT   8  charge   DNS       -0.0237097207
                  INT       -0.0237097207     RAT   1.0000000000
 IT   8  spin     DNS        0.0030205793
                  INT        0.0030205793     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004758239
                  INT       -0.0004758239     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0729007486
 <SCF>:     TOTDOSEF    30.5184787853  TOTDOSEFX   30.5184787853

 <CHRDNS>:  TOTNOS       9.0729007486  DQ           0.0729007486
 <CHRDNS>:  TOTDOS      30.5184787853  TOTDOSX     30.5184787853


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.07290075 els.
 E_F CORRECTION     -0.00238874
 NEW FERMI ENERGY    0.70101874


  33 E= 0.7010 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1370   1.0442    0.0010  -0.0018  -0.00000  0.00000    -4.85 s      0.10
  p    1.5395   1.5234   -0.0512  -0.0071   0.00135  0.00000     0.03 ns     0.00
  d    1.5421   0.3239    0.0018   0.0017  -0.00514 -0.00006    -0.02 cor    0.10
  f    0.3716   0.0598   -0.0062   0.0006  -0.00120  0.00002   -0.01
 sum   3.5902   2.9513   -0.0545  -0.0066  -0.00500 -0.00004    -4.84 v+c   -4.73
 E_band         1.28749888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1703   0.5650   -0.0032  -0.0019   0.00000  0.00000    -9.21 s      0.77
  p    2.5802   0.6710   -0.2001  -0.0001   0.00179 -0.00007    -0.09 ns    -0.01
  d   16.4340   2.5933   -0.6296  -0.0162   0.04054 -0.00132    -0.22 cor    0.76
  f    0.3845   0.0670   -0.0067   0.0006  -0.00105  0.00003   -0.01
 sum  19.5690   3.8962   -0.8397  -0.0176   0.04129 -0.00137    -9.53 v+c   -8.76
 E_band         2.21820004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.6078   -0.0026  -0.0021   0.00000  0.00000   -10.26 s      2.06
  p    2.3970   0.7372   -0.1788  -0.0014   0.00197 -0.00006    -0.05 ns    -0.01
  d   17.3650   3.5850   -0.5060  -0.0407   0.05653 -0.00034     0.04 cor    2.05
  f    0.3708   0.0637   -0.0064   0.0006  -0.00105  0.00002   -0.01
 sum  20.2986   4.9937   -0.6939  -0.0436   0.05745 -0.00037   -10.28 v+c   -8.23
 E_band         2.87229621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.6411   -0.0034   0.0023   0.00000 -0.00000    15.87 s    -40.53
  p    2.3314   0.7794   -0.1847   0.0052   0.00227 -0.00011    -0.18 ns     0.19
  d   16.6220   4.5893   -1.5503   0.2639   0.14693 -0.00283    -2.14 cor  -40.34
  f    0.3575   0.0608   -0.0051   0.0007  -0.00098  0.00003   -0.01
 sum  19.4766   6.0707   -1.7435   0.2722   0.14822 -0.00291    13.54 v+c  -26.81
 E_band         3.50676163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2350   1.0386    0.0059  -0.0019  -0.00000  0.00000    -5.36 s      0.08
  p    1.4791   1.5377   -0.0409  -0.0066   0.00086  0.00000     0.03 ns     0.00
  d    1.9182   0.3653   -0.0713   0.0025  -0.00721 -0.00016    -0.03 cor    0.08
  f    0.3428   0.0623   -0.0166   0.0008  -0.00159  0.00001   -0.01
 sum   3.9751   3.0039   -0.1229  -0.0053  -0.00793 -0.00016    -5.37 v+c   -5.29
 E_band         1.27354794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2179   0.5549   -0.0010  -0.0017   0.00000  0.00000    -8.13 s      1.44
  p    2.0915   0.7238   -0.1434  -0.0008   0.00129 -0.00003    -0.03 ns    -0.01
  d   12.2734   2.6003   -0.3865  -0.0269   0.01827 -0.00075    -0.08 cor    1.43
  f    0.3742   0.0686   -0.0178   0.0008  -0.00166  0.00000   -0.01
 sum  14.9570   3.9476   -0.5487  -0.0286   0.01789 -0.00078    -8.25 v+c   -6.82
 E_band         2.18225955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2198   0.5954   -0.0003  -0.0019   0.00000  0.00000    -9.40 s      2.77
  p    1.9889   0.7825   -0.1290  -0.0018   0.00126 -0.00002    -0.01 ns    -0.01
  d   17.0017   3.5906   -0.1915  -0.0531   0.01645 -0.00017     0.12 cor    2.75
  f    0.3589   0.0654   -0.0172   0.0007  -0.00161  0.00000   -0.01
 sum  19.5693   5.0339   -0.3380  -0.0560   0.01610 -0.00019    -9.30 v+c   -6.55
 E_band         2.82551153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2251   0.6248   -0.0007   0.0030  -0.00000 -0.00000    18.78 s    -44.93
  p    1.9688   0.8163   -0.1353   0.0056   0.00147 -0.00008    -0.15 ns     0.20
  d   21.1631   4.6000    0.2503   0.3583   0.16042 -0.00543    -3.59 cor  -44.73
  f    0.3448   0.0626   -0.0156   0.0009  -0.00153  0.00001   -0.01
 sum  23.7019   6.1037    0.0987   0.3679   0.16035 -0.00550    15.03 v+c  -29.69
 E_band         3.46948365 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.5185   9.0000             0.1170           -0.00268
 E_band         4.90526755 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.951279249877969     
 <SCF>:   QEL    21.896169935764007     
 <SCF>:   QEL    22.993739661102857     
 <SCF>:   QEL    24.070671988176400     
 <SCF>:   QEL    13.003878078407325     
 <SCF>:   QEL    21.947587535691945     
 <SCF>:   QEL    23.033937639785123     
 <SCF>:   QEL    24.103708025970583     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95128  -0.04872   0.00000    1  -0.01411   0.00988
       2   721  22  21.89617  -0.10383   0.00000    1  -0.01411   0.00988
       3   721  23  22.99374  -0.00626   0.00000    1  -0.01411   0.00988
       4   721  24  24.07067   0.07067  -0.00000    1  -0.01411   0.00988
       5   721  13  13.00388   0.00388  -0.00000    2   0.01411  -0.00988
       6   721  22  21.94759  -0.05241   0.00000    2   0.01411  -0.00988
       7   721  23  23.03394   0.03394   0.00000    2   0.01411  -0.00988
       8   721  24  24.10371   0.10371  -0.00000    2   0.01411  -0.00988

     total energy       -3090.30063870

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751408
 *******************************************************************************

     rms-error for type  1:  V =  2.1221D-01     B =  1.1634D-03
     rms-error for type  2:  V =  6.4687D-02     B =  1.9570D-03
     rms-error for type  3:  V =  1.0853D-01     B =  4.0343D-03
     rms-error for type  4:  V =  1.0398D-01     B =  2.6369D-02
     rms-error for type  5:  V =  1.6262D-01     B =  9.9286D-04
     rms-error for type  6:  V =  9.2550D-02     B =  3.1209D-03
     rms-error for type  7:  V =  2.6705D-02     B =  5.0902D-03
     rms-error for type  8:  V =  8.6427D-02     B =  1.9385D-02
     iter.  11     average:  V =  2.1221D-01     B =  2.6369D-02

     execution time for last iteration        12.671 sec


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


 *******************************************************************************
  11 ERR 0.212E+00 0.264E-01 EF  0.70102 -0.00239 D  30.518 M   0.1170  -0.0027
     ETOT      -3090.30063870    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.379584     2     2    core     -
          Al     1  13   2  s  1/2      -6.732579     2     4    core     -
          Al     1  13   2  p  1/2      -3.976831
          Al     1  13   2  p  3/2      -3.944492     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639191     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139412     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696585
          Ti     2  22   2  p  3/2     -31.273500     6    10    core     -
          Ti     2  22   3  s  1/2      -3.369525     2    12    core     -
          Ti     2  22   3  p  1/2      -1.685720
          Ti     2  22   3  p  3/2      -1.637606     6    18    core     -

          V      3  23   1  s  1/2    -392.055004     2     2    core     -
          V      3  23   2  s  1/2     -42.998164     2     4    core     -
          V      3  23   2  p  1/2     -36.124158
          V      3  23   2  p  3/2     -35.603751     6    10    core     -
          V      3  23   3  s  1/2      -3.933683     2    12    core     -
          V      3  23   3  p  1/2      -2.077436
          V      3  23   3  p  3/2      -2.015954     6    18    core     -

          Cr     4  24   1  s  1/2    -430.252842     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077157     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768300
          Cr     4  24   2  p  3/2     -40.134481     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489395     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458871
          Cr     4  24   3  p  3/2      -2.382015     6    18    core     -

          Al     5  13   1  s  1/2    -109.407662     2     2    core     -
          Al     5  13   2  s  1/2      -6.754411     2     4    core     -
          Al     5  13   2  p  1/2      -3.998903
          Al     5  13   2  p  3/2      -3.966533     6    10    core     -

          Ti     6  22   1  s  1/2    -355.661178     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163747     2     4    core     -
          Ti     6  22   2  p  1/2     -31.720675
          Ti     6  22   2  p  3/2     -31.297603     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388129     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702842
          Ti     6  22   3  p  3/2      -1.654579     6    18    core     -

          V      7  23   1  s  1/2    -392.073104     2     2    core     -
          V      7  23   2  s  1/2     -43.018058     2     4    core     -
          V      7  23   2  p  1/2     -36.143833
          V      7  23   2  p  3/2     -35.623440     6    10    core     -
          V      7  23   3  s  1/2      -3.950730     2    12    core     -
          V      7  23   3  p  1/2      -2.093485
          V      7  23   3  p  3/2      -2.031889     6    18    core     -

          Cr     8  24   1  s  1/2    -430.261983     2     2    core     -
          Cr     8  24   2  s  1/2     -48.086999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.778009
          Cr     8  24   2  p  3/2     -40.144199     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499447     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468410
          Cr     8  24   3  p  3/2      -2.391493     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37961847      -345272.973    -0.997
   1   1s1/2  1/2  -1   2    -109.37954945       345273.090     0.997
                                                      0.118    -0.000

   1   2s1/2 -1/2  -1  12      -6.73262085       -23342.876    -1.000
   1   2s1/2  1/2  -1   3      -6.73253739        23342.868     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.94454193        -3545.438    -1.000
   1   2p3/2 -1/2  -2   4      -3.94450827        -1184.909    -0.330
   1   2p1/2 -1/2   1   5      -3.97681438        -6004.792     0.330
   1   2p3/2  1/2  -2   3      -3.94447468         1178.748     0.336
   1   2p1/2  1/2   1   3      -3.97684795         6010.940    -0.336
   1   2p3/2  3/2  -2   3      -3.94444116         3545.450     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63919940     -1761366.182    -0.992
   2   1s1/2  1/2  -1   2    -355.63918293      1761366.175     0.992
                                                     -0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13950905      -154148.899    -0.999
   2   2s1/2  1/2  -1   3     -38.13931471       154149.874     0.999
                                                      0.975    -0.000

   2   2p3/2 -3/2  -2  10     -31.27357859       -25851.003    -0.998
   2   2p3/2 -1/2  -2   3     -31.27352594        -8619.725    -0.332
   2   2p1/2 -1/2   1   5     -31.69655928       -45073.500     0.332
   2   2p3/2  1/2  -2   3     -31.27347329         8614.335     0.333
   2   2p1/2  1/2   1   3     -31.69661100        45078.722    -0.332
   2   2p3/2  3/2  -2   3     -31.27342066        25851.169     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36980633       -21227.486    -1.000
   2   3s1/2  1/2  -1   3      -3.36924438        21227.369     1.000
                                                     -0.117     0.000

   2   3p3/2 -3/2  -2  14      -1.63788545        -2967.227    -1.000
   2   3p3/2 -1/2  -2   4      -1.63769785         -998.903    -0.323
   2   3p1/2 -1/2   1   5      -1.68562875        -5178.826     0.323
   2   3p3/2  1/2  -2   3      -1.63751171          979.565     0.343
   2   3p1/2  1/2   1   3      -1.68581509         5198.185    -0.343
   2   3p3/2  3/2  -2   3      -1.63732699         2967.200     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.845
                                      (S)             0.852
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000463

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05501721     -2023746.058    -0.991
   3   1s1/2  1/2  -1   2    -392.05499092      2023746.148     0.991
                                                      0.090    -0.000

   3   2s1/2 -1/2  -1   7     -42.99844443      -180182.435    -0.998
   3   2s1/2  1/2  -1   3     -42.99788392       180185.387     0.998
                                                      2.952    -0.000

   3   2p3/2 -3/2  -2   9     -35.60397585       -30281.802    -0.998
   3   2p3/2 -1/2  -2   3     -35.60382613       -10101.324    -0.332
   3   2p1/2 -1/2   1   5     -36.12408444       -53016.770     0.331
   3   2p3/2  1/2  -2   3     -35.60367650        10086.728     0.333
   3   2p1/2  1/2   1   3     -36.12423117        53030.861    -0.333
   3   2p3/2  3/2  -2   3     -35.60352695        30282.301     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93441814       -25404.275    -1.000
   3   3s1/2  1/2  -1   3      -3.93294766        25403.498     1.000
                                                     -0.777     0.000

   3   3p3/2 -3/2  -2  14      -2.01667860        -3602.114    -1.000
   3   3p3/2 -1/2  -2   4      -2.01618818        -1225.344    -0.312
   3   3p1/2 -1/2   1   5      -2.07720144        -6302.333     0.312
   3   3p3/2  1/2  -2   3      -2.01570552         1177.646     0.354
   3   3p1/2  1/2   1   3      -2.07768521         6350.198    -0.354
   3   3p3/2  3/2  -2   3      -2.01523029         3601.941     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.253
                                      (S)             2.265
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000489

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25280596     -2312187.332    -0.990
   4   1s1/2  1/2  -1   2    -430.25287746      2312185.357     0.990
                                                     -1.975     0.000

   4   2s1/2 -1/2  -1   7     -48.07150103      -209193.765    -0.998
   4   2s1/2  1/2  -1   3     -48.08281476       209130.980     0.998
                                                    -62.785     0.000

   4   2p3/2 -3/2  -2   9     -40.13004537       -35203.223    -0.998
   4   2p3/2 -1/2  -2   4     -40.13297590       -11597.772    -0.345
   4   2p1/2 -1/2   1   5     -40.76977364       -62032.379     0.344
   4   2p3/2  1/2  -2   3     -40.13593300        11873.175     0.320
   4   2p1/2  1/2   1   3     -40.76688168        61767.741    -0.319
   4   2p3/2  3/2  -2   3     -40.13891743        35192.619     0.998
                                                      0.160     0.000

   4   3s1/2 -1/2  -1  11      -4.47599056       -29971.149    -1.000
   4   3s1/2  1/2  -1   3      -4.50279952        29996.854     1.000
                                                     25.705    -0.000

   4   3p3/2 -3/2  -2  14      -2.36896307        -4289.434    -1.000
   4   3p3/2 -1/2  -2   4      -2.37592377        -1196.291    -0.581
   4   3p1/2 -1/2   1   5      -2.46498230        -7813.862     0.581
   4   3p3/2  1/2  -2   4      -2.38420386         2048.313    -0.007
   4   3p1/2  1/2   1   4      -2.45666489         6956.035     0.008
   4   3p3/2  3/2  -2   3      -2.39506768         4295.259     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -38.874
                                      (S)           -39.055
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002965

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40769532      -345276.442    -0.997
   5   1s1/2  1/2  -1   2    -109.40762852       345276.539     0.997
                                                      0.097    -0.000

   5   2s1/2 -1/2  -1  12      -6.75445045       -23355.826    -1.000
   5   2s1/2  1/2  -1   3      -6.75437110        23355.815     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.96658101        -3548.518    -1.000
   5   2p3/2 -1/2  -2   4      -3.96654920        -1185.765    -0.331
   5   2p1/2 -1/2   1   5      -3.99888732        -6010.127     0.330
   5   2p3/2  1/2  -2   3      -3.96651744         1179.942     0.336
   5   2p1/2  1/2   1   3      -3.99891906         6015.940    -0.336
   5   2p3/2  3/2  -2   3      -3.96648575         3548.529     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66118732     -1761363.417    -0.992
   6   1s1/2  1/2  -1   2    -355.66116962      1761363.447     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.16391062      -154146.882    -0.999
   6   2s1/2  1/2  -1   3     -38.16358334       154148.576     0.999
                                                      1.694    -0.000

   6   2p3/2 -3/2  -2  10     -31.29773486       -25850.285    -0.998
   6   2p3/2 -1/2  -2   3     -31.29764679        -8621.321    -0.332
   6   2p1/2 -1/2   1   5     -31.72063220       -45070.581     0.331
   6   2p3/2  1/2  -2   3     -31.29755876         8612.307     0.333
   6   2p1/2  1/2   1   3     -31.72071864        45079.303    -0.332
   6   2p3/2  3/2  -2   3     -31.29747076        25850.574     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38861024       -21259.838    -1.000
   6   3s1/2  1/2  -1   3      -3.38764863        21259.684     1.000
                                                     -0.154     0.000

   6   3p3/2 -3/2  -2  14      -1.65505730        -2974.668    -1.000
   6   3p3/2 -1/2  -2   4      -1.65473436        -1008.569    -0.315
   6   3p1/2 -1/2   1   5      -1.70268705        -5184.309     0.315
   6   3p3/2  1/2  -2   3      -1.65441572          975.482     0.351
   6   3p1/2  1/2   1   3      -1.70300600         5217.429    -0.351
   6   3p3/2  3/2  -2   3      -1.65410121         2974.627     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.558
                                      (S)             1.569
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000695

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07311702     -2023744.199    -0.991
   7   1s1/2  1/2  -1   2    -392.07309052      2023744.325     0.991
                                                      0.126    -0.000

   7   2s1/2 -1/2  -1   7     -43.01843277      -180179.415    -0.998
   7   2s1/2  1/2  -1   3     -43.01768358       180183.402     0.998
                                                      3.987    -0.000

   7   2p3/2 -3/2  -2   9     -35.62373905       -30281.020    -0.998
   7   2p3/2 -1/2  -2   3     -35.62353973       -10103.516    -0.332
   7   2p1/2 -1/2   1   5     -36.14373540       -53013.215     0.331
   7   2p3/2  1/2  -2   3     -35.62334055        10084.088     0.334
   7   2p1/2  1/2   1   3     -36.14393064        53031.959    -0.333
   7   2p3/2  3/2  -2   3     -35.62314153        30281.694     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95171009       -25427.615    -1.000
   7   3s1/2  1/2  -1   3      -3.94975039        25426.532     1.000
                                                     -1.084     0.000

   7   3p3/2 -3/2  -2  14      -2.03285264        -3607.812    -1.000
   7   3p3/2 -1/2  -2   4      -2.03219665        -1235.741    -0.305
   7   3p1/2 -1/2   1   5      -2.09317677        -6303.405     0.305
   7   3p3/2  1/2  -2   4      -2.03155451         1172.278     0.361
   7   3p1/2  1/2   1   4      -2.09382050         6367.108    -0.360
   7   3p3/2  3/2  -2   3      -2.03092537         3607.564     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.014
                                      (S)             3.029
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000542

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26193946     -2312187.532    -0.990
   8   1s1/2  1/2  -1   2    -430.26202743      2312185.297     0.990
                                                     -2.235     0.000

   8   2s1/2 -1/2  -1   7     -48.08063667      -209195.102    -0.998
   8   2s1/2  1/2  -1   3     -48.09336317       209124.566     0.998
                                                    -70.536     0.000

   8   2p3/2 -3/2  -2   9     -40.13920809       -35203.377    -0.998
   8   2p3/2 -1/2  -2   4     -40.14250177       -11581.114    -0.346
   8   2p1/2 -1/2   1   5     -40.77967027       -62047.340     0.345
   8   2p3/2  1/2  -2   3     -40.14582904        11891.007     0.319
   8   2p1/2  1/2   1   3     -40.77641619        61749.542    -0.318
   8   2p3/2  3/2  -2   3     -40.14919097        35191.462     0.998
                                                      0.180     0.000

   8   3s1/2 -1/2  -1  11      -4.48438918       -29979.181    -1.000
   8   3s1/2  1/2  -1   3      -4.51450557        30007.990     1.000
                                                     28.809    -0.000

   8   3p3/2 -3/2  -2  13      -2.37682798        -4291.802    -1.000
   8   3p3/2 -1/2  -2   4      -2.38444608        -1187.419    -0.604
   8   3p1/2 -1/2   1   5      -2.47548023        -7828.542     0.604
   8   3p3/2  1/2  -2   4      -2.39363605         2151.278    -0.052
   8   3p1/2  1/2   1   4      -2.46624855         6858.180     0.052
   8   3p3/2  3/2  -2   3      -2.40616052         4298.322     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -43.767
                                      (S)           -43.963
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002821


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0322216832
                  INT       -0.0322216832     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006340063
                  INT       -0.0006340063     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000097063
                  INT        0.0000097063     RAT   1.0000000000
 IT   2  charge   DNS       -0.0275846189
                  INT       -0.0275846189     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002459571
                  INT       -0.0002459571     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003074642
                  INT       -0.0003074642     RAT   1.0000000000
 IT   3  charge   DNS       -0.0031929662
                  INT       -0.0031929662     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028037876
                  INT       -0.0028037876     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001203523
                  INT       -0.0001203523     RAT   1.0000000000
 IT   4  charge   DNS        0.0119590595
                  INT        0.0119590595     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018352018
                  INT       -0.0018352018     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001122249
                  INT        0.0001122249     RAT   1.0000000000
 IT   5  charge   DNS       -0.0328038592
                  INT       -0.0328038592     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004014322
                  INT       -0.0004014322     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000136608
                  INT       -0.0000136608     RAT   1.0000000000
 IT   6  charge   DNS       -0.0483065089
                  INT       -0.0483065089     RAT   1.0000000000
 IT   6  spin     DNS       -0.0025687216
                  INT       -0.0025687216     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001142710
                  INT       -0.0001142710     RAT   1.0000000000
 IT   7  charge   DNS       -0.0399141879
                  INT       -0.0399141879     RAT   1.0000000000
 IT   7  spin     DNS       -0.0048450607
                  INT       -0.0048450607     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000609639
                  INT       -0.0000609639     RAT   1.0000000000
 IT   8  charge   DNS       -0.0228700202
                  INT       -0.0228700202     RAT   1.0000000000
 IT   8  spin     DNS        0.0032461670
                  INT        0.0032461670     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004600829
                  INT       -0.0004600829     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0181487680
 <SCF>:     TOTDOSEF    31.1683031470  TOTDOSEFX   31.1683031470

 <CHRDNS>:  TOTNOS       9.0181487680  DQ           0.0181487680
 <CHRDNS>:  TOTDOS      31.1683031470  TOTDOSX     31.1683031470


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01814877 els.
 E_F CORRECTION     -0.00058228
 NEW FERMI ENERGY    0.70043645


  33 E= 0.7004 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1401   1.0467    0.0008  -0.0017  -0.00000  0.00000    -4.69 s      0.11
  p    1.5997   1.5281   -0.0518  -0.0069   0.00133  0.00000     0.03 ns     0.00
  d    1.5431   0.3245   -0.0022   0.0016  -0.00491 -0.00006    -0.02 cor    0.11
  f    0.3745   0.0598   -0.0068   0.0006  -0.00113  0.00002   -0.01
 sum   3.6574   2.9591   -0.0600  -0.0064  -0.00471 -0.00004    -4.69 v+c   -4.58
 E_band         1.28761869 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1771   0.5644   -0.0033  -0.0018   0.00000  0.00000    -8.97 s      0.85
  p    2.6916   0.6691   -0.1918  -0.0001   0.00160 -0.00007    -0.09 ns    -0.01
  d   16.7964   2.5984   -0.5842  -0.0164   0.03307 -0.00127    -0.21 cor    0.84
  f    0.3878   0.0668   -0.0073   0.0006  -0.00097  0.00002   -0.01
 sum  20.0528   3.8987   -0.7866  -0.0178   0.03370 -0.00132    -9.28 v+c   -8.44
 E_band         2.21804774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1723   0.6070   -0.0027  -0.0020   0.00000  0.00000   -10.10 s      2.27
  p    2.5110   0.7347   -0.1743  -0.0014   0.00184 -0.00005    -0.05 ns    -0.01
  d   17.9666   3.5911   -0.4888  -0.0414   0.05216 -0.00030     0.05 cor    2.25
  f    0.3736   0.0635   -0.0070   0.0006  -0.00097  0.00002   -0.01
 sum  21.0234   4.9963   -0.6728  -0.0443   0.05302 -0.00033   -10.10 v+c   -7.85
 E_band         2.87204620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1720   0.6401   -0.0035   0.0022   0.00000 -0.00000    15.17 s    -39.06
  p    2.4464   0.7763   -0.1814   0.0050   0.00215 -0.00011    -0.17 ns     0.18
  d   17.1748   4.5958   -1.6010   0.2559   0.14765 -0.00273    -2.07 cor  -38.87
  f    0.3601   0.0607   -0.0057   0.0007  -0.00091  0.00003   -0.01
 sum  20.1533   6.0730   -1.7916   0.2638   0.14889 -0.00281    12.92 v+c  -25.95
 E_band         3.50624537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2358   1.0417    0.0050  -0.0019  -0.00000  0.00000    -5.17 s      0.09
  p    1.5292   1.5440   -0.0412  -0.0064   0.00087  0.00000     0.03 ns     0.00
  d    1.9424   0.3668   -0.0674   0.0024  -0.00705 -0.00016    -0.02 cor    0.09
  f    0.3510   0.0624   -0.0165   0.0007  -0.00153  0.00000   -0.01
 sum   4.0585   3.0148   -0.1201  -0.0052  -0.00771 -0.00015    -5.17 v+c   -5.09
 E_band         1.27412103 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2223   0.5544   -0.0015  -0.0016   0.00000  0.00000    -7.95 s      1.57
  p    2.1795   0.7223   -0.1394  -0.0008   0.00130 -0.00003    -0.03 ns    -0.01
  d   12.4250   2.5978   -0.3962  -0.0267   0.01715 -0.00071    -0.08 cor    1.56
  f    0.3824   0.0685   -0.0177   0.0007  -0.00160  0.00000   -0.01
 sum  15.2092   3.9431   -0.5548  -0.0284   0.01685 -0.00074    -8.06 v+c   -6.51
 E_band         2.17752222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2240   0.5947   -0.0009  -0.0019   0.00000  0.00000    -9.28 s      3.03
  p    2.0756   0.7808   -0.1264  -0.0018   0.00128 -0.00002    -0.01 ns    -0.02
  d   17.1636   3.5857   -0.2349  -0.0535   0.01588 -0.00012     0.14 cor    3.01
  f    0.3668   0.0654   -0.0171   0.0007  -0.00154  0.00000   -0.01
 sum  19.8301   5.0265   -0.3792  -0.0565   0.01562 -0.00013    -9.16 v+c   -6.14
 E_band         2.81869005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2293   0.6241   -0.0013   0.0030   0.00000 -0.00000    18.41 s    -43.96
  p    2.0557   0.8144   -0.1333   0.0055   0.00150 -0.00008    -0.14 ns     0.20
  d   21.2786   4.5949    0.1420   0.3527   0.15545 -0.00536    -3.54 cor  -43.77
  f    0.3524   0.0625   -0.0155   0.0009  -0.00147  0.00001   -0.01
 sum  23.9160   6.0958   -0.0082   0.3621   0.15548 -0.00543    14.72 v+c  -29.05
 E_band         3.46206995 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.1683   9.0000             0.1132           -0.00259
 E_band         4.89968568 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.959052689874689     
 <SCF>:   QEL    21.898706484343762     
 <SCF>:   QEL    22.996338769647437     
 <SCF>:   QEL    24.072958125240024     
 <SCF>:   QEL    13.014834567059511     
 <SCF>:   QEL    21.943060684750943     
 <SCF>:   QEL    23.026506591456634     
 <SCF>:   QEL    24.095844109805842     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95905  -0.04095   0.00000    1  -0.00953   0.00668
       2   721  22  21.89871  -0.10129  -0.00000    1  -0.00953   0.00668
       3   721  23  22.99634  -0.00366  -0.00000    1  -0.00953   0.00668
       4   721  24  24.07296   0.07296   0.00000    1  -0.00953   0.00668
       5   721  13  13.01483   0.01483   0.00000    2   0.00953  -0.00668
       6   721  22  21.94306  -0.05694   0.00000    2   0.00953  -0.00668
       7   721  23  23.02651   0.02651  -0.00000    2   0.00953  -0.00668
       8   721  24  24.09584   0.09584  -0.00000    2   0.00953  -0.00668

     total energy       -3090.30065847

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751177
 *******************************************************************************

     rms-error for type  1:  V =  1.4421D-01     B =  9.3899D-04
     rms-error for type  2:  V =  3.9705D-02     B =  1.8063D-03
     rms-error for type  3:  V =  8.1573D-02     B =  3.6891D-03
     rms-error for type  4:  V =  6.9344D-02     B =  2.4793D-02
     rms-error for type  5:  V =  6.0323D-02     B =  8.3092D-04
     rms-error for type  6:  V =  8.4895D-02     B =  2.7509D-03
     rms-error for type  7:  V =  2.1324D-02     B =  4.6130D-03
     rms-error for type  8:  V =  1.3722D-01     B =  1.8079D-02
     iter.  12     average:  V =  1.4421D-01     B =  2.4793D-02

     execution time for last iteration        12.675 sec


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


 *******************************************************************************
  12 ERR 0.144E+00 0.248E-01 EF  0.70044 -0.00058 D  31.168 M   0.1132  -0.0026
     ETOT      -3090.30065847    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.381693     2     2    core     -
          Al     1  13   2  s  1/2      -6.735143     2     4    core     -
          Al     1  13   2  p  1/2      -3.979332
          Al     1  13   2  p  3/2      -3.946992     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639819     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140731     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697826
          Ti     2  22   2  p  3/2     -31.274746     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370579     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686685
          Ti     2  22   3  p  3/2      -1.638562     6    18    core     -

          V      3  23   1  s  1/2    -392.054929     2     2    core     -
          V      3  23   2  s  1/2     -42.998978     2     4    core     -
          V      3  23   2  p  1/2     -36.124864
          V      3  23   2  p  3/2     -35.604465     6    10    core     -
          V      3  23   3  s  1/2      -3.934507     2    12    core     -
          V      3  23   3  p  1/2      -2.078190
          V      3  23   3  p  3/2      -2.016702     6    18    core     -

          Cr     4  24   1  s  1/2    -430.249761     2     2    core     -
          Cr     4  24   2  s  1/2     -48.076049     2     4    core     -
          Cr     4  24   2  p  1/2     -40.766932
          Cr     4  24   2  p  3/2     -40.133133     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489933     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459373
          Cr     4  24   3  p  3/2      -2.382518     6    18    core     -

          Al     5  13   1  s  1/2    -109.409045     2     2    core     -
          Al     5  13   2  s  1/2      -6.756451     2     4    core     -
          Al     5  13   2  p  1/2      -4.000867
          Al     5  13   2  p  3/2      -3.968498     6    10    core     -

          Ti     6  22   1  s  1/2    -355.660986     2     2    core     -
          Ti     6  22   2  s  1/2     -38.164292     2     4    core     -
          Ti     6  22   2  p  1/2     -31.721132
          Ti     6  22   2  p  3/2     -31.298065     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388767     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703429
          Ti     6  22   3  p  3/2      -1.655162     6    18    core     -

          V      7  23   1  s  1/2    -392.072474     2     2    core     -
          V      7  23   2  s  1/2     -43.018304     2     4    core     -
          V      7  23   2  p  1/2     -36.143969
          V      7  23   2  p  3/2     -35.623584     6    10    core     -
          V      7  23   3  s  1/2      -3.951295     2    12    core     -
          V      7  23   3  p  1/2      -2.094013
          V      7  23   3  p  3/2      -2.032414     6    18    core     -

          Cr     8  24   1  s  1/2    -430.258688     2     2    core     -
          Cr     8  24   2  s  1/2     -48.085622     2     4    core     -
          Cr     8  24   2  p  1/2     -40.776374
          Cr     8  24   2  p  3/2     -40.142585     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499910     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468858
          Cr     8  24   3  p  3/2      -2.391946     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38172819      -345272.963    -0.997
   1   1s1/2  1/2  -1   2    -109.38165749       345273.083     0.997
                                                      0.121    -0.000

   1   2s1/2 -1/2  -1  12      -6.73518610       -23343.067    -1.000
   1   2s1/2  1/2  -1   3      -6.73510065        23343.059     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.94704346        -3545.464    -1.000
   1   2p3/2 -1/2  -2   4      -3.94700898        -1184.993    -0.330
   1   2p1/2 -1/2   1   5      -3.97931441        -6004.758     0.330
   1   2p3/2  1/2  -2   3      -3.94697458         1178.683     0.336
   1   2p1/2  1/2   1   3      -3.97934880         6011.055    -0.336
   1   2p3/2  3/2  -2   3      -3.94694025         3545.478     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    -355.63982701     -1761365.348    -0.992
   2   1s1/2  1/2  -1   2    -355.63981052      1761365.340     0.992
                                                     -0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.14083292      -154147.998    -0.999
   2   2s1/2  1/2  -1   3     -38.14062983       154149.021     0.999
                                                      1.023    -0.000

   2   2p3/2 -3/2  -2  10     -31.27482808       -25850.751    -0.998
   2   2p3/2 -1/2  -2   3     -31.27477314        -8619.760    -0.332
   2   2p1/2 -1/2   1   5     -31.69779953       -45072.952     0.332
   2   2p3/2  1/2  -2   3     -31.27471820         8614.135     0.333
   2   2p1/2  1/2   1   3     -31.69785350        45078.401    -0.332
   2   2p3/2  3/2  -2   3     -31.27466328        25850.925     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37087265       -21229.690    -1.000
   2   3s1/2  1/2  -1   3      -3.37028498        21229.570     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.63885432        -2967.746    -1.000
   2   3p3/2 -1/2  -2   4      -1.63865808         -999.533    -0.322
   2   3p1/2 -1/2   1   5      -1.68658943        -5179.252     0.322
   2   3p3/2  1/2  -2   3      -1.63846344          979.312     0.344
   2   3p1/2  1/2   1   3      -1.68678429         5199.496    -0.344
   2   3p3/2  3/2  -2   3      -1.63827034         2967.719     1.000
                                                     -0.005     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000482

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05494217     -2023744.960    -0.991
   3   1s1/2  1/2  -1   2    -392.05491554      2023745.053     0.991
                                                      0.093    -0.000

   3   2s1/2 -1/2  -1   7     -42.99927151      -180180.961    -0.998
   3   2s1/2  1/2  -1   3     -42.99868396       180184.060     0.998
                                                      3.099    -0.000

   3   2p3/2 -3/2  -2   9     -35.60470036       -30281.426    -0.998
   3   2p3/2 -1/2  -2   3     -35.60454353       -10101.551    -0.332
   3   2p1/2 -1/2   1   5     -36.12478769       -53015.799     0.331
   3   2p3/2  1/2  -2   3     -35.60438679        10086.261     0.334
   3   2p1/2  1/2   1   3     -36.12494138        53030.557    -0.333
   3   2p3/2  3/2  -2   3     -35.60423014        30281.950     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93527721       -25406.041    -1.000
   3   3s1/2  1/2  -1   3      -3.93373683        25405.221     1.000
                                                     -0.821     0.000

   3   3p3/2 -3/2  -2  14      -2.01746027        -3602.545    -1.000
   3   3p3/2 -1/2  -2   4      -2.01694625        -1226.694    -0.311
   3   3p1/2 -1/2   1   5      -2.07794544        -6301.842     0.311
   3   3p3/2  1/2  -2   4      -2.01644076         1176.738     0.355
   3   3p1/2  1/2   1   4      -2.07845211         6351.976    -0.355
   3   3p3/2  3/2  -2   3      -2.01594340         3602.362     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.358
                                      (S)             2.371
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000510

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24972751     -2312184.611    -0.990
   4   1s1/2  1/2  -1   2    -430.24979366      2312182.682     0.990
                                                     -1.929     0.000

   4   2s1/2 -1/2  -1   7     -48.07049453      -209188.781    -0.998
   4   2s1/2  1/2  -1   3     -48.08160458       209127.088     0.998
                                                    -61.693     0.000

   4   2p3/2 -3/2  -2   9     -40.12877802       -35202.141    -0.998
   4   2p3/2 -1/2  -2   4     -40.13165572       -11599.845    -0.345
   4   2p1/2 -1/2   1   5     -40.76837842       -62028.343     0.344
   4   2p3/2  1/2  -2   3     -40.13455905        11870.238     0.321
   4   2p1/2  1/2   1   3     -40.76553912        61768.528    -0.319
   4   2p3/2  3/2  -2   3     -40.13748870        35191.721     0.998
                                                      0.157     0.000

   4   3s1/2 -1/2  -1  11      -4.47677698       -29970.262    -1.000
   4   3s1/2  1/2  -1   3      -4.50308983        29995.630     1.000
                                                     25.368    -0.000

   4   3p3/2 -3/2  -2  14      -2.36971006        -4289.368    -1.000
   4   3p3/2 -1/2  -2   4      -2.37656847        -1197.998    -0.578
   4   3p1/2 -1/2   1   5      -2.46534237        -7811.865     0.577
   4   3p3/2  1/2  -2   4      -2.38470851         2033.248    -0.001
   4   3p1/2  1/2   1   4      -2.45716552         6970.888     0.001
   4   3p3/2  3/2  -2   3      -2.39532793         4295.115     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -38.077
                                      (S)           -38.253
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002906

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40907970      -345276.328    -0.997
   5   1s1/2  1/2  -1   2    -109.40901124       345276.427     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.75649173       -23355.689    -1.000
   5   2s1/2  1/2  -1   3      -6.75641042        23355.677     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.96854715        -3548.468    -1.000
   5   2p3/2 -1/2  -2   4      -3.96851454        -1185.822    -0.331
   5   2p1/2 -1/2   1   5      -4.00085125        -6009.966     0.330
   5   2p3/2  1/2  -2   3      -3.96848199         1179.853     0.336
   5   2p1/2  1/2   1   3      -4.00088378         6015.923    -0.336
   5   2p3/2  3/2  -2   3      -3.96844951         3548.479     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66099490     -1761362.600    -0.992
   6   1s1/2  1/2  -1   2    -355.66097706      1761362.630     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.16446234      -154145.705    -0.999
   6   2s1/2  1/2  -1   3     -38.16412227       154147.468     0.999
                                                      1.763    -0.000

   6   2p3/2 -3/2  -2  10     -31.29820232       -25849.985    -0.998
   6   2p3/2 -1/2  -2   3     -31.29811088        -8621.395    -0.332
   6   2p1/2 -1/2   1   5     -31.72108747       -45069.901     0.331
   6   2p3/2  1/2  -2   3     -31.29801947         8612.037     0.333
   6   2p1/2  1/2   1   3     -31.72117721        45078.956    -0.332
   6   2p3/2  3/2  -2   3     -31.29792810        25850.285     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38926595       -21260.848    -1.000
   6   3s1/2  1/2  -1   3      -3.38826707        21260.685     1.000
                                                     -0.163     0.000

   6   3p3/2 -3/2  -2  14      -1.65565818        -2974.923    -1.000
   6   3p3/2 -1/2  -2   4      -1.65532261        -1009.330    -0.315
   6   3p1/2 -1/2   1   5      -1.70326785        -5184.061     0.315
   6   3p3/2  1/2  -2   3      -1.65499167          974.965     0.351
   6   3p1/2  1/2   1   3      -1.70359912         5218.461    -0.351
   6   3p3/2  3/2  -2   3      -1.65466518         2974.880     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.619
                                      (S)             1.630
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000720

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07248710     -2023743.190    -0.991
   7   1s1/2  1/2  -1   2    -392.07246021      2023743.320     0.991
                                                      0.130    -0.000

   7   2s1/2 -1/2  -1   7     -43.01869602      -180177.763    -0.998
   7   2s1/2  1/2  -1   3     -43.01791242       180181.938     0.998
                                                      4.174    -0.000

   7   2p3/2 -3/2  -2   9     -35.62389604       -30280.620    -0.998
   7   2p3/2 -1/2  -2   3     -35.62368765       -10103.831    -0.332
   7   2p1/2 -1/2   1   5     -36.14386694       -53012.117     0.331
   7   2p3/2  1/2  -2   3     -35.62347943        10083.520     0.334
   7   2p1/2  1/2   1   3     -36.14407105        53031.712    -0.333
   7   2p3/2  3/2  -2   3     -35.62327137        30281.326     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95231914       -25428.199    -1.000
   7   3s1/2  1/2  -1   3      -3.95027094        25427.057     1.000
                                                     -1.142     0.000

   7   3p3/2 -3/2  -2  14      -2.03342079        -3607.982    -1.000
   7   3p3/2 -1/2  -2   4      -2.03273465        -1237.357    -0.304
   7   3p1/2 -1/2   1   5      -2.09369110        -6302.109     0.303
   7   3p3/2  1/2  -2   4      -2.03206366         1171.037     0.362
   7   3p1/2  1/2   1   4      -2.09436377         6368.682    -0.362
   7   3p3/2  3/2  -2   3      -2.03140685         3607.721     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.147
                                      (S)             3.163
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000564

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25864594     -2312184.954    -0.990
   8   1s1/2  1/2  -1   2    -430.25872927      2312182.750     0.990
                                                     -2.203     0.000

   8   2s1/2 -1/2  -1   7     -48.07931862      -209190.326    -0.998
   8   2s1/2  1/2  -1   3     -48.09192575       209120.417     0.998
                                                    -69.909     0.000

   8   2p3/2 -3/2  -2   9     -40.13764134       -35202.341    -0.998
   8   2p3/2 -1/2  -2   4     -40.14090393       -11582.196    -0.346
   8   2p1/2 -1/2   1   5     -40.77802004       -62044.270     0.345
   8   2p3/2  1/2  -2   3     -40.14419947        11889.133     0.319
   8   2p1/2  1/2   1   3     -40.77479703        61749.320    -0.318
   8   2p3/2  3/2  -2   3     -40.14752901        35190.532     0.998
                                                      0.179     0.000

   8   3s1/2 -1/2  -1  11      -4.48500115       -29977.290    -1.000
   8   3s1/2  1/2  -1   3      -4.51481845        30005.960     1.000
                                                     28.671    -0.000

   8   3p3/2 -3/2  -2  13      -2.37742871        -4291.514    -1.000
   8   3p3/2 -1/2  -2   4      -2.38498817        -1188.085    -0.602
   8   3p1/2 -1/2   1   5      -2.47583841        -7827.200     0.602
   8   3p3/2  1/2  -2   4      -2.39409632         2141.654    -0.048
   8   3p1/2  1/2   1   4      -2.46668877         6867.159     0.048
   8   3p3/2  3/2  -2   3      -2.40646601         4298.000     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -43.249
                                      (S)           -43.442
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002787


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321817536
                  INT       -0.0321817536     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006166701
                  INT       -0.0006166701     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000096409
                  INT        0.0000096409     RAT   1.0000000000
 IT   2  charge   DNS       -0.0277856743
                  INT       -0.0277856743     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002423949
                  INT       -0.0002423949     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003031785
                  INT       -0.0003031785     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032624453
                  INT       -0.0032624453     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027683901
                  INT       -0.0027683901     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001198609
                  INT       -0.0001198609     RAT   1.0000000000
 IT   4  charge   DNS        0.0121047196
                  INT        0.0121047196     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017363601
                  INT       -0.0017363601     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001074081
                  INT        0.0001074081     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327834789
                  INT       -0.0327834789     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003892669
                  INT       -0.0003892669     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000131558
                  INT       -0.0000131558     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482962452
                  INT       -0.0482962452     RAT   1.0000000000
 IT   6  spin     DNS       -0.0025042598
                  INT       -0.0025042598     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001128840
                  INT       -0.0001128840     RAT   1.0000000000
 IT   7  charge   DNS       -0.0398306547
                  INT       -0.0398306547     RAT   1.0000000000
 IT   7  spin     DNS       -0.0047530251
                  INT       -0.0047530251     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000592849
                  INT       -0.0000592849     RAT   1.0000000000
 IT   8  charge   DNS       -0.0227198305
                  INT       -0.0227198305     RAT   1.0000000000
 IT   8  spin     DNS        0.0033090399
                  INT        0.0033090399     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004550673
                  INT       -0.0004550673     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0113168418
 <SCF>:     TOTDOSEF    31.2759062253  TOTDOSEFX   31.2759062253

 <CHRDNS>:  TOTNOS       9.0113168418  DQ           0.0113168418
 <CHRDNS>:  TOTDOS      31.2759062253  TOTDOSX     31.2759062253


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01131684 els.
 E_F CORRECTION     -0.00036184
 NEW FERMI ENERGY    0.70007462


  33 E= 0.7001 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1407   1.0475    0.0009  -0.0017  -0.00000  0.00000    -4.61 s      0.11
  p    1.6095   1.5294   -0.0506  -0.0068   0.00132  0.00000     0.03 ns     0.00
  d    1.5442   0.3246   -0.0025   0.0015  -0.00484 -0.00006    -0.02 cor    0.11
  f    0.3750   0.0598   -0.0067   0.0006  -0.00112  0.00002   -0.01
 sum   3.6693   2.9612   -0.0589  -0.0064  -0.00464 -0.00004    -4.61 v+c   -4.49
 E_band         1.28714620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1783   0.5642   -0.0033  -0.0018   0.00000  0.00000    -8.85 s      0.89
  p    2.7077   0.6683   -0.1873  -0.0001   0.00156 -0.00007    -0.08 ns    -0.01
  d   16.8499   2.6013   -0.5733  -0.0166   0.03215 -0.00124    -0.21 cor    0.89
  f    0.3882   0.0668   -0.0072   0.0006  -0.00096  0.00002   -0.01
 sum  20.1242   3.9005   -0.7711  -0.0180   0.03276 -0.00129    -9.15 v+c   -8.26
 E_band         2.21806710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1735   0.6066   -0.0026  -0.0020   0.00000  0.00000   -10.01 s      2.37
  p    2.5289   0.7336   -0.1706  -0.0015   0.00180 -0.00005    -0.04 ns    -0.01
  d   18.0551   3.5929   -0.4767  -0.0418   0.05092 -0.00027     0.06 cor    2.36
  f    0.3739   0.0635   -0.0069   0.0005  -0.00096  0.00002   -0.01
 sum  21.1313   4.9966   -0.6569  -0.0447   0.05177 -0.00030   -10.01 v+c   -7.65
 E_band         2.87095164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1732   0.6396   -0.0034   0.0022   0.00000 -0.00000    14.80 s    -38.25
  p    2.4652   0.7750   -0.1778   0.0048   0.00211 -0.00010    -0.17 ns     0.18
  d   17.2651   4.5956   -1.5831   0.2512   0.14620 -0.00269    -2.04 cor  -38.08
  f    0.3604   0.0606   -0.0057   0.0007  -0.00090  0.00003   -0.01
 sum  20.2639   6.0709   -1.7699   0.2588   0.14742 -0.00276    12.58 v+c  -25.49
 E_band         3.50370628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2362   1.0423    0.0049  -0.0018  -0.00000  0.00000    -5.06 s      0.09
  p    1.5381   1.5448   -0.0401  -0.0063   0.00086  0.00000     0.03 ns     0.00
  d    1.9455   0.3668   -0.0660   0.0023  -0.00695 -0.00016    -0.02 cor    0.09
  f    0.3522   0.0624   -0.0162   0.0007  -0.00150  0.00000   -0.01
 sum   4.0720   3.0163   -0.1174  -0.0052  -0.00759 -0.00015    -5.07 v+c   -4.98
 E_band         1.27337398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2232   0.5541   -0.0015  -0.0016   0.00000  0.00000    -7.85 s      1.63
  p    2.1925   0.7217   -0.1362  -0.0009   0.00128 -0.00003    -0.03 ns    -0.01
  d   12.4536   2.5978   -0.3899  -0.0266   0.01679 -0.00069    -0.07 cor    1.62
  f    0.3835   0.0685   -0.0174   0.0007  -0.00157  0.00000   -0.01
 sum  15.2528   3.9421   -0.5450  -0.0284   0.01650 -0.00072    -7.96 v+c   -6.34
 E_band         2.17580760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.5944   -0.0009  -0.0019   0.00000  0.00000    -9.21 s      3.16
  p    2.0890   0.7800   -0.1236  -0.0018   0.00127 -0.00002    -0.00 ns    -0.02
  d   17.1976   3.5859   -0.2341  -0.0537   0.01554 -0.00009     0.14 cor    3.15
  f    0.3679   0.0654   -0.0168   0.0007  -0.00152  0.00000   -0.01
 sum  19.8794   5.0257   -0.3754  -0.0567   0.01529 -0.00011    -9.08 v+c   -5.93
 E_band         2.81673920 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2301   0.6238   -0.0013   0.0030   0.00000 -0.00000    18.22 s    -43.44
  p    2.0694   0.8135   -0.1306   0.0054   0.00148 -0.00008    -0.14 ns     0.19
  d   21.3041   4.5954    0.1292   0.3498   0.15428 -0.00530    -3.51 cor  -43.25
  f    0.3534   0.0625   -0.0153   0.0009  -0.00144  0.00001   -0.01
 sum  23.9570   6.0952   -0.0180   0.3589   0.15432 -0.00537    14.56 v+c  -28.69
 E_band         3.45998412 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.2759   9.0000             0.1111           -0.00255
 E_band         4.89681377 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.961246237928188     
 <SCF>:   QEL    21.900522182314788     
 <SCF>:   QEL    22.996606817225764     
 <SCF>:   QEL    24.070867315312842     
 <SCF>:   QEL    13.016335344037184     
 <SCF>:   QEL    21.942149752453307     
 <SCF>:   QEL    23.025661109987926     
 <SCF>:   QEL    24.095192190302090     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96125  -0.03875  -0.00000    1  -0.00894   0.00626
       2   721  22  21.90052  -0.09948  -0.00000    1  -0.00894   0.00626
       3   721  23  22.99661  -0.00339   0.00000    1  -0.00894   0.00626
       4   721  24  24.07087   0.07087   0.00000    1  -0.00894   0.00626
       5   721  13  13.01634   0.01634   0.00000    2   0.00894  -0.00626
       6   721  22  21.94215  -0.05785   0.00000    2   0.00894  -0.00626
       7   721  23  23.02566   0.02566   0.00000    2   0.00894  -0.00626
       8   721  24  24.09519   0.09519  -0.00000    2   0.00894  -0.00626

     total energy       -3090.30068601

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751062
 *******************************************************************************

     rms-error for type  1:  V =  1.1656D-01     B =  8.3337D-04
     rms-error for type  2:  V =  5.2442D-02     B =  1.7538D-03
     rms-error for type  3:  V =  7.6220D-02     B =  3.5349D-03
     rms-error for type  4:  V =  3.6773D-02     B =  2.3991D-02
     rms-error for type  5:  V =  8.9107D-02     B =  7.5628D-04
     rms-error for type  6:  V =  8.0930D-02     B =  2.5697D-03
     rms-error for type  7:  V =  2.4598D-02     B =  4.3703D-03
     rms-error for type  8:  V =  1.3903D-01     B =  1.7432D-02
     iter.  13     average:  V =  1.3903D-01     B =  2.3991D-02

     execution time for last iteration        12.672 sec


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


 *******************************************************************************
  13 ERR 0.139E+00 0.240E-01 EF  0.70007 -0.00036 D  31.276 M   0.1111  -0.0025
     ETOT      -3090.30068601    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.381611     2     2    core     -
          Al     1  13   2  s  1/2      -6.735714     2     4    core     -
          Al     1  13   2  p  1/2      -3.979838
          Al     1  13   2  p  3/2      -3.947500     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637247     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138936     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695928
          Ti     2  22   2  p  3/2     -31.272854     6    10    core     -
          Ti     2  22   3  s  1/2      -3.369793     2    12    core     -
          Ti     2  22   3  p  1/2      -1.685945
          Ti     2  22   3  p  3/2      -1.637829     6    18    core     -

          V      3  23   1  s  1/2    -392.051664     2     2    core     -
          V      3  23   2  s  1/2     -42.996648     2     4    core     -
          V      3  23   2  p  1/2     -36.122402
          V      3  23   2  p  3/2     -35.602013     6    10    core     -
          V      3  23   3  s  1/2      -3.933664     2    12    core     -
          V      3  23   3  p  1/2      -2.077412
          V      3  23   3  p  3/2      -2.015935     6    18    core     -

          Cr     4  24   1  s  1/2    -430.245183     2     2    core     -
          Cr     4  24   2  s  1/2     -48.072846     2     4    core     -
          Cr     4  24   2  p  1/2     -40.763528
          Cr     4  24   2  p  3/2     -40.129745     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489145     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458659
          Cr     4  24   3  p  3/2      -2.381824     6    18    core     -

          Al     5  13   1  s  1/2    -109.407035     2     2    core     -
          Al     5  13   2  s  1/2      -6.755352     2     4    core     -
          Al     5  13   2  p  1/2      -3.999690
          Al     5  13   2  p  3/2      -3.967323     6    10    core     -

          Ti     6  22   1  s  1/2    -355.658262     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162278     2     4    core     -
          Ti     6  22   2  p  1/2     -31.719021
          Ti     6  22   2  p  3/2     -31.295961     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387800     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702520
          Ti     6  22   3  p  3/2      -1.654261     6    18    core     -

          V      7  23   1  s  1/2    -392.069380     2     2    core     -
          V      7  23   2  s  1/2     -43.016021     2     4    core     -
          V      7  23   2  p  1/2     -36.141569
          V      7  23   2  p  3/2     -35.621192     6    10    core     -
          V      7  23   3  s  1/2      -3.950413     2    12    core     -
          V      7  23   3  p  1/2      -2.093199
          V      7  23   3  p  3/2      -2.031612     6    18    core     -

          Cr     8  24   1  s  1/2    -430.254569     2     2    core     -
          Cr     8  24   2  s  1/2     -48.082733     2     4    core     -
          Cr     8  24   2  p  1/2     -40.773305
          Cr     8  24   2  p  3/2     -40.139530     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499240     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468259
          Cr     8  24   3  p  3/2      -2.391367     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38164707      -345272.765    -0.997
   1   1s1/2  1/2  -1   2    -109.38157581       345272.887     0.997
                                                      0.122    -0.000

   1   2s1/2 -1/2  -1  12      -6.73575709       -23342.624    -1.000
   1   2s1/2  1/2  -1   3      -6.73567101        23342.616     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.94755204        -3545.349    -1.000
   1   2p3/2 -1/2  -2   4      -3.94751730        -1184.979    -0.330
   1   2p1/2 -1/2   1   5      -3.97982124        -6004.537     0.330
   1   2p3/2  1/2  -2   3      -3.94748263         1178.620     0.336
   1   2p1/2  1/2   1   3      -3.97985589         6010.883    -0.336
   1   2p3/2  3/2  -2   3      -3.94744803         3545.363     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.113
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63725511     -1761364.548    -0.992
   2   1s1/2  1/2  -1   2    -355.63723891      1761364.538     0.992
                                                     -0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.13904143      -154146.220    -0.999
   2   2s1/2  1/2  -1   3     -38.13883131       154147.283     0.999
                                                      1.063    -0.000

   2   2p3/2 -3/2  -2  10     -31.27293936       -25850.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.27288260        -8619.724    -0.332
   2   2p1/2 -1/2   1   5     -31.69590022       -45072.197     0.332
   2   2p3/2  1/2  -2   3     -31.27282586         8613.914     0.333
   2   2p1/2  1/2   1   3     -31.69595596        45077.823    -0.332
   2   2p3/2  3/2  -2   3     -31.27276913        25850.543     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37009761       -21227.717    -1.000
   2   3s1/2  1/2  -1   3      -3.36948915        21227.594     1.000
                                                     -0.124     0.000

   2   3p3/2 -3/2  -2  14      -1.63813120        -2967.340    -1.000
   2   3p3/2 -1/2  -2   4      -1.63792798         -999.767    -0.322
   2   3p1/2 -1/2   1   5      -1.68584577        -5178.178     0.322
   2   3p3/2  1/2  -2   3      -1.63772648          978.833     0.344
   2   3p1/2  1/2   1   3      -1.68604750         5199.136    -0.344
   2   3p3/2  3/2  -2   3      -1.63752664         2967.311     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.922
                                      (S)             0.930
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000498

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05167725     -2023743.990    -0.991
   3   1s1/2  1/2  -1   2    -392.05165078      2023744.085     0.991
                                                      0.094    -0.000

   3   2s1/2 -1/2  -1   7     -42.99695321      -180178.488    -0.998
   3   2s1/2  1/2  -1   3     -42.99634328       180181.711     0.998
                                                      3.223    -0.000

   3   2p3/2 -3/2  -2   9     -35.60225667       -30280.904    -0.998
   3   2p3/2 -1/2  -2   3     -35.60209400       -10101.666    -0.332
   3   2p1/2 -1/2   1   5     -36.12232275       -53014.641     0.331
   3   2p3/2  1/2  -2   3     -35.60193143        10085.807     0.334
   3   2p1/2  1/2   1   3     -36.12248215        53029.947    -0.333
   3   2p3/2  3/2  -2   3     -35.60176895        30281.450     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93446318       -25402.714    -1.000
   3   3s1/2  1/2  -1   3      -3.93286541        25401.855     1.000
                                                     -0.860     0.000

   3   3p3/2 -3/2  -2  14      -2.01672174        -3601.862    -1.000
   3   3p3/2 -1/2  -2   4      -2.01618839        -1227.457    -0.310
   3   3p1/2 -1/2   1   5      -2.07715804        -6299.652     0.310
   3   3p3/2  1/2  -2   4      -2.01566422         1175.652     0.356
   3   3p1/2  1/2   1   4      -2.07768345         6351.643    -0.356
   3   3p3/2  3/2  -2   3      -2.01514879         3601.670     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.444
                                      (S)             2.458
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000526

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24515143     -2312182.958    -0.990
   4   1s1/2  1/2  -1   2    -430.24521443      2312181.065     0.990
                                                     -1.893     0.000

   4   2s1/2 -1/2  -1   7     -48.06738006      -209184.372    -0.998
   4   2s1/2  1/2  -1   3     -48.07831362       209123.641     0.998
                                                    -60.731     0.000

   4   2p3/2 -3/2  -2   9     -40.12545961       -35201.254    -0.998
   4   2p3/2 -1/2  -2   4     -40.12829174       -11601.651    -0.344
   4   2p1/2 -1/2   1   5     -40.76495103       -62024.957     0.343
   4   2p3/2  1/2  -2   3     -40.13114868        11867.722     0.321
   4   2p1/2  1/2   1   3     -40.76215711        61769.297    -0.320
   4   2p3/2  3/2  -2   3     -40.13403111        35190.997     0.998
                                                      0.155     0.000

   4   3s1/2 -1/2  -1  11      -4.47620436       -29965.043    -1.000
   4   3s1/2  1/2  -1   3      -4.50208576        29990.104     1.000
                                                     25.061    -0.000

   4   3p3/2 -3/2  -2  13      -2.36922769        -4288.329    -1.000
   4   3p3/2 -1/2  -2   4      -2.37599610        -1199.249    -0.574
   4   3p1/2 -1/2   1   5      -2.46450682        -7808.342     0.574
   4   3p3/2  1/2  -2   4      -2.38401358         2019.956     0.005
   4   3p1/2  1/2   1   4      -2.45645298         6981.976    -0.005
   4   3p3/2  3/2  -2   3      -2.39442230         4294.006     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -37.390
                                      (S)           -37.563
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002862

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40706965      -345275.990    -0.997
   5   1s1/2  1/2  -1   2    -109.40700067       345276.091     0.997
                                                      0.101    -0.000

   5   2s1/2 -1/2  -1  12      -6.75539268       -23354.801    -1.000
   5   2s1/2  1/2  -1   3      -6.75531078        23354.789     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.96737247        -3548.247    -1.000
   5   2p3/2 -1/2  -2   4      -3.96733960        -1185.772    -0.330
   5   2p1/2 -1/2   1   5      -3.99967379        -6009.569     0.330
   5   2p3/2  1/2  -2   3      -3.96730680         1179.756     0.336
   5   2p1/2  1/2   1   3      -3.99970658         6015.573    -0.336
   5   2p3/2  3/2  -2   3      -3.96727406         3548.259     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65827046     -1761361.912    -0.992
   6   1s1/2  1/2  -1   2    -355.65825287      1761361.942     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.16245184      -154144.016    -0.999
   6   2s1/2  1/2  -1   3     -38.16210341       154145.826     0.999
                                                      1.810    -0.000

   6   2p3/2 -3/2  -2  10     -31.29610090       -25849.619    -0.998
   6   2p3/2 -1/2  -2   3     -31.29600728        -8621.386    -0.332
   6   2p1/2 -1/2   1   5     -31.71897520       -45069.169     0.331
   6   2p3/2  1/2  -2   3     -31.29591371         8611.806     0.333
   6   2p1/2  1/2   1   3     -31.71906707        45078.438    -0.333
   6   2p3/2  3/2  -2   3     -31.29582017        25849.927     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38831203       -21258.549    -1.000
   6   3s1/2  1/2  -1   3      -3.38728881        21258.380     1.000
                                                     -0.169     0.000

   6   3p3/2 -3/2  -2  14      -1.65476988        -2974.438    -1.000
   6   3p3/2 -1/2  -2   4      -1.65442606        -1009.610    -0.314
   6   3p1/2 -1/2   1   5      -1.70235553        -5182.781     0.314
   6   3p3/2  1/2  -2   3      -1.65408712          974.412     0.352
   6   3p1/2  1/2   1   3      -1.70269481         5218.015    -0.352
   6   3p3/2  3/2  -2   3      -1.65375284         2974.393     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.658
                                      (S)             1.670
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000737

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06939375     -2023742.396    -0.991
   7   1s1/2  1/2  -1   2    -392.06936698      2023742.529     0.991
                                                      0.133    -0.000

   7   2s1/2 -1/2  -1   7     -43.01642638      -180175.547    -0.998
   7   2s1/2  1/2  -1   3     -43.01561617       180179.869     0.998
                                                      4.322    -0.000

   7   2p3/2 -3/2  -2   9     -35.62151510       -30280.156    -0.998
   7   2p3/2 -1/2  -2   3     -35.62129976       -10104.020    -0.332
   7   2p1/2 -1/2   1   5     -36.14146368       -53011.010     0.331
   7   2p3/2  1/2  -2   3     -35.62108459        10083.032     0.334
   7   2p1/2  1/2   1   3     -36.14167459        53031.258    -0.333
   7   2p3/2  3/2  -2   3     -35.62086959        30280.887     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95147104       -25424.848    -1.000
   7   3s1/2  1/2  -1   3      -3.94935494        25423.657     1.000
                                                     -1.191     0.000

   7   3p3/2 -3/2  -2  14      -2.03265242        -3607.286    -1.000
   7   3p3/2 -1/2  -2   4      -2.03194319        -1238.322    -0.303
   7   3p1/2 -1/2   1   5      -2.09286720        -6299.687     0.302
   7   3p3/2  1/2  -2   4      -2.03125013         1169.816     0.363
   7   3p1/2  1/2   1   4      -2.09356200         6368.458    -0.363
   7   3p3/2  3/2  -2   3      -2.03057219         3607.013     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.246
                                      (S)             3.263
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000581

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25452822     -2312183.499    -0.990
   8   1s1/2  1/2  -1   2    -430.25460891      2312181.319     0.990
                                                     -2.180     0.000

   8   2s1/2 -1/2  -1   7     -48.07648023      -209186.516    -0.998
   8   2s1/2  1/2  -1   3     -48.08898761       209117.143     0.998
                                                    -69.374     0.000

   8   2p3/2 -3/2  -2   9     -40.13462584       -35201.571    -0.998
   8   2p3/2 -1/2  -2   4     -40.13786261       -11583.125    -0.346
   8   2p1/2 -1/2   1   5     -40.77493732       -62041.890     0.345
   8   2p3/2  1/2  -2   3     -40.14113183        11887.609     0.319
   8   2p1/2  1/2   1   3     -40.77174009        61749.301    -0.318
   8   2p3/2  3/2  -2   3     -40.14443449        35189.853     0.998
                                                      0.177     0.000

   8   3s1/2 -1/2  -1  11      -4.48445698       -29972.310    -1.000
   8   3s1/2  1/2  -1   3      -4.51402305        30000.857     1.000
                                                     28.546    -0.000

   8   3p3/2 -3/2  -2  13      -2.37697309        -4290.516    -1.000
   8   3p3/2 -1/2  -2   4      -2.38448271        -1188.440    -0.601
   8   3p1/2 -1/2   1   5      -2.47516586        -7824.724     0.600
   8   3p3/2  1/2  -2   4      -2.39352170         2133.384    -0.044
   8   3p1/2  1/2   1   4      -2.46608558         6873.336     0.044
   8   3p3/2  3/2  -2   3      -2.40576227         4296.975     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -42.816
                                      (S)           -43.008
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002765


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320732478
                  INT       -0.0320732478     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005954575
                  INT       -0.0005954575     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000096860
                  INT        0.0000096860     RAT   1.0000000000
 IT   2  charge   DNS       -0.0286645937
                  INT       -0.0286645937     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001736671
                  INT       -0.0001736671     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002999767
                  INT       -0.0002999767     RAT   1.0000000000
 IT   3  charge   DNS       -0.0036253239
                  INT       -0.0036253239     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026709525
                  INT       -0.0026709525     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001247439
                  INT       -0.0001247439     RAT   1.0000000000
 IT   4  charge   DNS        0.0123990337
                  INT        0.0123990337     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014873862
                  INT       -0.0014873862     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000948901
                  INT        0.0000948901     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327337757
                  INT       -0.0327337757     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003721791
                  INT       -0.0003721791     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000118712
                  INT       -0.0000118712     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482684747
                  INT       -0.0482684747     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023864943
                  INT       -0.0023864943     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001121574
                  INT       -0.0001121574     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396134633
                  INT       -0.0396134633     RAT   1.0000000000
 IT   7  spin     DNS       -0.0046161150
                  INT       -0.0046161150     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000575765
                  INT       -0.0000575765     RAT   1.0000000000
 IT   8  charge   DNS       -0.0222661109
                  INT       -0.0222661109     RAT   1.0000000000
 IT   8  spin     DNS        0.0034174342
                  INT        0.0034174342     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004458176
                  INT       -0.0004458176     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9876439351
 <SCF>:     TOTDOSEF    31.4911226716  TOTDOSEFX   31.4911226716

 <CHRDNS>:  TOTNOS       8.9876439351  DQ          -0.0123560649
 <CHRDNS>:  TOTDOS      31.4911226716  TOTDOSX     31.4911226716


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.01235606 els.
 E_F CORRECTION      0.00039237
 NEW FERMI ENERGY    0.70046698


  33 E= 0.7005 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1416   1.0478    0.0008  -0.0017  -0.00000  0.00000    -4.54 s      0.11
  p    1.6294   1.5307   -0.0503  -0.0067   0.00131  0.00000     0.03 ns     0.00
  d    1.5445   0.3250   -0.0037   0.0015  -0.00471 -0.00006    -0.02 cor    0.11
  f    0.3761   0.0598   -0.0069   0.0006  -0.00109  0.00002   -0.01
 sum   3.6916   2.9633   -0.0601  -0.0063  -0.00450 -0.00004    -4.54 v+c   -4.42
 E_band         1.28869358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1804   0.5642   -0.0032  -0.0018   0.00000  0.00000    -8.75 s      0.93
  p    2.7455   0.6686   -0.1836  -0.0002   0.00150 -0.00007    -0.08 ns    -0.01
  d   16.9507   2.5989   -0.5542  -0.0167   0.02908 -0.00122    -0.20 cor    0.92
  f    0.3896   0.0668   -0.0074   0.0005  -0.00093  0.00002   -0.01
 sum  20.2663   3.8986   -0.7484  -0.0181   0.02965 -0.00126    -9.04 v+c   -8.12
 E_band         2.21817785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6068   -0.0026  -0.0020   0.00000  0.00000    -9.94 s      2.46
  p    2.5659   0.7343   -0.1678  -0.0015   0.00175 -0.00005    -0.04 ns    -0.01
  d   18.2660   3.5906   -0.4665  -0.0420   0.04870 -0.00025     0.07 cor    2.44
  f    0.3753   0.0635   -0.0071   0.0005  -0.00093  0.00002   -0.01
 sum  21.3825   4.9952   -0.6440  -0.0450   0.04952 -0.00028    -9.92 v+c   -7.48
 E_band         2.87162382 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1749   0.6400   -0.0034   0.0021   0.00000 -0.00000    14.49 s    -37.56
  p    2.5013   0.7760   -0.1753   0.0047   0.00206 -0.00010    -0.16 ns     0.17
  d   17.4582   4.5953   -1.5847   0.2465   0.14499 -0.00264    -2.00 cor  -37.39
  f    0.3617   0.0607   -0.0058   0.0007  -0.00087  0.00003   -0.01
 sum  20.4961   6.0719   -1.7692   0.2540   0.14619 -0.00271    12.32 v+c  -25.07
 E_band         3.50604245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2365   1.0416    0.0046  -0.0018  -0.00000  0.00000    -4.97 s      0.09
  p    1.5571   1.5435   -0.0401  -0.0062   0.00086  0.00000     0.03 ns     0.00
  d    1.9512   0.3668   -0.0641   0.0022  -0.00682 -0.00016    -0.02 cor    0.09
  f    0.3549   0.0624   -0.0161   0.0007  -0.00146  0.00000   -0.01
 sum   4.0997   3.0143   -0.1157  -0.0051  -0.00742 -0.00015    -4.97 v+c   -4.88
 E_band         1.27390095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   0.5542   -0.0016  -0.0016   0.00000  0.00000    -7.76 s      1.67
  p    2.2230   0.7221   -0.1341  -0.0009   0.00127 -0.00003    -0.03 ns    -0.01
  d   12.5019   2.5946   -0.3889  -0.0263   0.01610 -0.00068    -0.07 cor    1.66
  f    0.3866   0.0685   -0.0172   0.0007  -0.00153  0.00000   -0.01
 sum  15.3361   3.9395   -0.5419  -0.0281   0.01584 -0.00070    -7.86 v+c   -6.20
 E_band         2.17539200 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.5947   -0.0010  -0.0019   0.00000  0.00000    -9.14 s      3.26
  p    2.1178   0.7808   -0.1219  -0.0019   0.00125 -0.00002    -0.00 ns    -0.02
  d   17.2516   3.5835   -0.2458  -0.0537   0.01517 -0.00007     0.15 cor    3.25
  f    0.3708   0.0654   -0.0166   0.0007  -0.00148  0.00000   -0.01
 sum  19.9665   5.0244   -0.3854  -0.0567   0.01494 -0.00009    -9.01 v+c   -5.76
 E_band         2.81728945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2314   0.6242   -0.0015   0.0029   0.00000 -0.00000    18.08 s    -43.01
  p    2.0974   0.8146   -0.1290   0.0053   0.00147 -0.00007    -0.14 ns     0.19
  d   21.3316   4.5981    0.0884   0.3467   0.15191 -0.00522    -3.46 cor  -42.82
  f    0.3563   0.0626   -0.0151   0.0008  -0.00141  0.00001   -0.01
 sum  24.0167   6.0994   -0.0572   0.3557   0.15197 -0.00529    14.47 v+c  -28.35
 E_band         3.46388781 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.4911   9.0000             0.1091           -0.00249
 E_band         4.89917552 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.963343119850242     
 <SCF>:   QEL    21.898639044501387     
 <SCF>:   QEL    22.995226950713981     
 <SCF>:   QEL    24.071899462623886     
 <SCF>:   QEL    13.014299362045554     
 <SCF>:   QEL    21.939480471856641     
 <SCF>:   QEL    23.024378490712586     
 <SCF>:   QEL    24.099447613462424     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96334  -0.03666  -0.00000    1  -0.00835   0.00585
       2   721  22  21.89864  -0.10136  -0.00000    1  -0.00835   0.00585
       3   721  23  22.99523  -0.00477   0.00000    1  -0.00835   0.00585
       4   721  24  24.07190   0.07190  -0.00000    1  -0.00835   0.00585
       5   721  13  13.01430   0.01430   0.00000    2   0.00835  -0.00585
       6   721  22  21.93948  -0.06052  -0.00000    2   0.00835  -0.00585
       7   721  23  23.02438   0.02438   0.00000    2   0.00835  -0.00585
       8   721  24  24.09945   0.09945  -0.00000    2   0.00835  -0.00585

     total energy       -3090.30072870

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751194
 *******************************************************************************

     rms-error for type  1:  V =  9.9092D-02     B =  7.7544D-04
     rms-error for type  2:  V =  2.3945D-02     B =  1.7142D-03
     rms-error for type  3:  V =  5.3974D-02     B =  3.4366D-03
     rms-error for type  4:  V =  4.3677D-02     B =  2.3459D-02
     rms-error for type  5:  V =  6.1048D-02     B =  7.2003D-04
     rms-error for type  6:  V =  5.2146D-02     B =  2.4367D-03
     rms-error for type  7:  V =  3.3141D-02     B =  4.1837D-03
     rms-error for type  8:  V =  7.9340D-02     B =  1.7054D-02
     iter.  14     average:  V =  9.9092D-02     B =  2.3459D-02

     execution time for last iteration        11.916 sec


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


 *******************************************************************************
  14 ERR 0.991E-01 0.235E-01 EF  0.70047  0.00039 D  31.491 M   0.1091  -0.0025
     ETOT      -3090.30072870    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.385891     2     2    core     -
          Al     1  13   2  s  1/2      -6.741909     2     4    core     -
          Al     1  13   2  p  1/2      -3.985803
          Al     1  13   2  p  3/2      -3.953466     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635898     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140086     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696777
          Ti     2  22   2  p  3/2     -31.273722     6    10    core     -
          Ti     2  22   3  s  1/2      -3.371493     2    12    core     -
          Ti     2  22   3  p  1/2      -1.687490
          Ti     2  22   3  p  3/2      -1.639362     6    18    core     -

          V      3  23   1  s  1/2    -392.047967     2     2    core     -
          V      3  23   2  s  1/2     -42.996058     2     4    core     -
          V      3  23   2  p  1/2     -36.121416
          V      3  23   2  p  3/2     -35.601054     6    10    core     -
          V      3  23   3  s  1/2      -3.934763     2    12    core     -
          V      3  23   3  p  1/2      -2.078420
          V      3  23   3  p  3/2      -2.016940     6    18    core     -

          Cr     4  24   1  s  1/2    -430.233464     2     2    core     -
          Cr     4  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     4  24   2  p  1/2     -40.757054
          Cr     4  24   2  p  3/2     -40.123333     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489892     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459394
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.407788     2     2    core     -
          Al     5  13   2  s  1/2      -6.758660     2     4    core     -
          Al     5  13   2  p  1/2      -4.002731
          Al     5  13   2  p  3/2      -3.970368     6    10    core     -

          Ti     6  22   1  s  1/2    -355.655501     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161993     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718428
          Ti     6  22   2  p  3/2     -31.295387     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388700     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703342
          Ti     6  22   3  p  3/2      -1.655080     6    18    core     -

          V      7  23   1  s  1/2    -392.065435     2     2    core     -
          V      7  23   2  s  1/2     -43.014957     2     4    core     -
          V      7  23   2  p  1/2     -36.140129
          V      7  23   2  p  3/2     -35.619778     6    10    core     -
          V      7  23   3  s  1/2      -3.951359     2    12    core     -
          V      7  23   3  p  1/2      -2.094107
          V      7  23   3  p  3/2      -2.032524     6    18    core     -

          Cr     8  24   1  s  1/2    -430.243061     2     2    core     -
          Cr     8  24   2  s  1/2     -48.076966     2     4    core     -
          Cr     8  24   2  p  1/2     -40.766755
          Cr     8  24   2  p  3/2     -40.133040     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499931     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468972
          Cr     8  24   3  p  3/2      -2.392110     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38592927      -345272.481    -0.997
   1   1s1/2  1/2  -1   2    -109.38585368       345272.612     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.74195425       -23342.409    -1.000
   1   2s1/2  1/2  -1   3      -6.74186308        23342.400     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.95352136        -3545.243    -1.000
   1   2p3/2 -1/2  -2   4      -3.95348451        -1185.138    -0.330
   1   2p1/2 -1/2   1   5      -3.98578491        -6004.153     0.330
   1   2p3/2  1/2  -2   3      -3.95344775         1178.395     0.336
   1   2p1/2  1/2   1   3      -3.98582165         6010.882    -0.336
   1   2p3/2  3/2  -2   3      -3.95341107         3545.258     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63590640     -1761361.707    -0.992
   2   1s1/2  1/2  -1   2    -355.63589050      1761361.694     0.992
                                                     -0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.14020578      -154142.081    -0.999
   2   2s1/2  1/2  -1   3     -38.13996630       154143.306     0.999
                                                      1.225    -0.000

   2   2p3/2 -3/2  -2  10     -31.27381877       -25849.327    -0.998
   2   2p3/2 -1/2  -2   3     -31.27375436        -8619.776    -0.332
   2   2p1/2 -1/2   1   5     -31.69674550       -45070.044     0.332
   2   2p3/2  1/2  -2   3     -31.27368997         8613.183     0.333
   2   2p1/2  1/2   1   3     -31.69680873        45076.425    -0.332
   2   2p3/2  3/2  -2   3     -31.27362560        25849.537     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37184079       -21230.557    -1.000
   2   3s1/2  1/2  -1   3      -3.37114580        21230.420     1.000
                                                     -0.137     0.000

   2   3p3/2 -3/2  -2  14      -1.63970698        -2968.080    -1.000
   2   3p3/2 -1/2  -2   4      -1.63947464        -1001.557    -0.320
   2   3p1/2 -1/2   1   5      -1.68737709        -5177.877     0.320
   2   3p3/2  1/2  -2   3      -1.63924453          977.651     0.346
   2   3p1/2  1/2   1   3      -1.68760744         5201.810    -0.346
   2   3p3/2  3/2  -2   3      -1.63901659         2968.047     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.066
                                      (S)             1.074
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000563

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04798081     -2023740.382    -0.991
   3   1s1/2  1/2  -1   2    -392.04795380      2023740.485     0.991
                                                      0.103    -0.000

   3   2s1/2 -1/2  -1   7     -42.99640934      -180172.295    -0.998
   3   2s1/2  1/2  -1   3     -42.99570688       180176.025     0.998
                                                      3.730    -0.000

   3   2p3/2 -3/2  -2   9     -35.60133375       -30279.447    -0.998
   3   2p3/2 -1/2  -2   3     -35.60114679       -10102.380    -0.332
   3   2p1/2 -1/2   1   5     -36.12132427       -53011.033     0.331
   3   2p3/2  1/2  -2   3     -35.60095996        10084.156     0.334
   3   2p1/2  1/2   1   3     -36.12150742        53028.617    -0.333
   3   2p3/2  3/2  -2   3     -35.60077325        30280.078     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93568100       -25403.099    -1.000
   3   3s1/2  1/2  -1   3      -3.93384448        25402.086     1.000
                                                     -1.013     0.000

   3   3p3/2 -3/2  -2  14      -2.01784312        -3602.102    -1.000
   3   3p3/2 -1/2  -2   4      -2.01722891        -1231.694    -0.307
   3   3p1/2 -1/2   1   5      -2.07812984        -6295.818     0.307
   3   3p3/2  1/2  -2   4      -2.01662686         1172.180     0.359
   3   3p1/2  1/2   1   4      -2.07873336         6355.553    -0.359
   3   3p3/2  3/2  -2   3      -2.01603629         3601.874     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.805
                                      (S)             2.820
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000596

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23344114     -2312174.854    -0.990
   4   1s1/2  1/2  -1   2    -430.23348771      2312173.119     0.990
                                                     -1.734     0.000

   4   2s1/2 -1/2  -1   7     -48.06208930      -209167.882    -0.998
   4   2s1/2  1/2  -1   3     -48.07229323       209111.090     0.998
                                                    -56.792     0.000

   4   2p3/2 -3/2  -2   9     -40.11933638       -35197.757    -0.998
   4   2p3/2 -1/2  -2   4     -40.12197943       -11609.208    -0.344
   4   2p1/2 -1/2   1   5     -40.75837870       -62011.172     0.343
   4   2p3/2  1/2  -2   3     -40.12464409        11857.367     0.322
   4   2p1/2  1/2   1   3     -40.75577299        61772.750    -0.320
   4   2p3/2  3/2  -2   3     -40.12733091        35188.165     0.998
                                                      0.145     0.000

   4   3s1/2 -1/2  -1  11      -4.47783904       -29957.630    -1.000
   4   3s1/2  1/2  -1   3      -4.50194618        29981.435     1.000
                                                     23.805    -0.000

   4   3p3/2 -3/2  -2  13      -2.37085768        -4287.125    -1.000
   4   3p3/2 -1/2  -2   4      -2.37725007        -1205.941    -0.561
   4   3p1/2 -1/2   1   5      -2.46474670        -7798.622     0.561
   4   3p3/2  1/2  -2   4      -2.38475859         1967.096     0.029
   4   3p1/2  1/2   1   4      -2.45720372         7032.093    -0.029
   4   3p3/2  3/2  -2   3      -2.39431254         4292.514     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -34.562
                                      (S)           -34.721
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002655

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40782414      -345275.379    -0.997
   5   1s1/2  1/2  -1   2    -109.40775097       345275.487     0.997
                                                      0.109    -0.000

   5   2s1/2 -1/2  -1  12      -6.75870324       -23353.502    -1.000
   5   2s1/2  1/2  -1   3      -6.75861644        23353.490     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97042016        -3547.887    -1.000
   5   2p3/2 -1/2  -2   4      -3.97038528        -1185.838    -0.330
   5   2p1/2 -1/2   1   5      -4.00271350        -6008.764     0.330
   5   2p3/2  1/2  -2   3      -3.97035046         1179.453     0.336
   5   2p1/2  1/2   1   3      -4.00274830         6015.137    -0.336
   5   2p3/2  3/2  -2   3      -3.97031573         3547.899     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65550969     -1761359.280    -0.992
   6   1s1/2  1/2  -1   2    -355.65549214      1761359.310     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.16218664      -154139.554    -0.999
   6   2s1/2  1/2  -1   3     -38.16179895       154141.579     0.999
                                                      2.025    -0.000

   6   2p3/2 -3/2  -2  10     -31.29554325       -25848.540    -0.998
   6   2p3/2 -1/2  -2   3     -31.29543932        -8621.561    -0.332
   6   2p1/2 -1/2   1   5     -31.71837748       -45066.815     0.331
   6   2p3/2  1/2  -2   3     -31.29533544         8610.925     0.333
   6   2p1/2  1/2   1   3     -31.71847946        45077.102    -0.333
   6   2p3/2  3/2  -2   3     -31.29523160        25848.884     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38926841       -21259.021    -1.000
   6   3s1/2  1/2  -1   3      -3.38813060        21258.826     1.000
                                                     -0.196     0.000

   6   3p3/2 -3/2  -2  14      -1.65564507        -2974.651    -1.000
   6   3p3/2 -1/2  -2   4      -1.65526230        -1011.771    -0.312
   6   3p1/2 -1/2   1   5      -1.70315951        -5181.024     0.312
   6   3p3/2  1/2  -2   3      -1.65488555          972.644     0.354
   6   3p1/2  1/2   1   3      -1.70353664         5220.193    -0.354
   6   3p3/2  3/2  -2   3      -1.65451456         2974.599     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.846
                                      (S)             1.859
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000814

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06544858     -2023739.226    -0.991
   7   1s1/2  1/2  -1   2    -392.06542112      2023739.373     0.991
                                                      0.146    -0.000

   7   2s1/2 -1/2  -1   7     -43.01541923      -180169.498    -0.998
   7   2s1/2  1/2  -1   3     -43.01449535       180174.442     0.998
                                                      4.945    -0.000

   7   2p3/2 -3/2  -2   9     -35.62014579       -30278.755    -0.998
   7   2p3/2 -1/2  -2   3     -35.61990057       -10105.031    -0.331
   7   2p1/2 -1/2   1   5     -36.14000911       -53007.257     0.331
   7   2p3/2  1/2  -2   3     -35.61965556        10081.134     0.334
   7   2p1/2  1/2   1   3     -36.14024923        53030.306    -0.333
   7   2p3/2  3/2  -2   3     -35.61941078        30279.592     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95256333       -25423.465    -1.000
   7   3s1/2  1/2  -1   3      -3.95015521        25422.075     1.000
                                                     -1.390     0.000

   7   3p3/2 -3/2  -2  14      -2.03370691        -3607.131    -1.000
   7   3p3/2 -1/2  -2   4      -2.03289775        -1243.468    -0.298
   7   3p1/2 -1/2   1   5      -2.09373232        -6294.120     0.298
   7   3p3/2  1/2  -2   4      -2.03210961         1165.540     0.367
   7   3p1/2  1/2   1   4      -2.09452250         6372.358    -0.367
   7   3p3/2  3/2  -2   3      -2.03134093         3606.812     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.682
                                      (S)             3.701
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000655

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24302726     -2312175.972    -0.990
   8   1s1/2  1/2  -1   2    -430.24309379      2312173.899     0.990
                                                     -2.073     0.000

   8   2s1/2 -1/2  -1   7     -48.07092667      -209171.408    -0.998
   8   2s1/2  1/2  -1   3     -48.08300694       209104.298     0.998
                                                    -67.110     0.000

   8   2p3/2 -3/2  -2   9     -40.12830632       -35198.349    -0.998
   8   2p3/2 -1/2  -2   4     -40.13143211       -11587.152    -0.346
   8   2p1/2 -1/2   1   5     -40.76832984       -62031.774     0.345
   8   2p3/2  1/2  -2   3     -40.13458814        11881.091     0.319
   8   2p1/2  1/2   1   3     -40.76524346        61749.341    -0.318
   8   2p3/2  3/2  -2   3     -40.13777532        35187.014     0.998
                                                      0.171     0.000

   8   3s1/2 -1/2  -1  11      -4.48568115       -29963.403    -1.000
   8   3s1/2  1/2  -1   3      -4.51418195        29991.409     1.000
                                                     28.006    -0.000

   8   3p3/2 -3/2  -2  13      -2.37824150        -4288.966    -1.000
   8   3p3/2 -1/2  -2   4      -2.38553890        -1190.931    -0.593
   8   3p1/2 -1/2   1   5      -2.47556529        -7818.748     0.593
   8   3p3/2  1/2  -2   4      -2.39428344         2099.381    -0.030
   8   3p1/2  1/2   1   4      -2.46678031         6903.977     0.030
   8   3p3/2  3/2  -2   3      -2.40598007         4295.299     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -40.994
                                      (S)           -41.177
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002652


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0322762200
                  INT       -0.0322762200     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005684269
                  INT       -0.0005684269     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085280
                  INT        0.0000085280     RAT   1.0000000000
 IT   2  charge   DNS       -0.0275796514
                  INT       -0.0275796514     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003927004
                  INT       -0.0003927004     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002765106
                  INT       -0.0002765106     RAT   1.0000000000
 IT   3  charge   DNS       -0.0033181991
                  INT       -0.0033181991     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028127069
                  INT       -0.0028127069     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000996699
                  INT       -0.0000996699     RAT   1.0000000000
 IT   4  charge   DNS        0.0120614867
                  INT        0.0120614867     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018170362
                  INT       -0.0018170362     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001064211
                  INT        0.0001064211     RAT   1.0000000000
 IT   5  charge   DNS       -0.0328186287
                  INT       -0.0328186287     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003705256
                  INT       -0.0003705256     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000129162
                  INT       -0.0000129162     RAT   1.0000000000
 IT   6  charge   DNS       -0.0484323367
                  INT       -0.0484323367     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023702913
                  INT       -0.0023702913     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001021391
                  INT       -0.0001021391     RAT   1.0000000000
 IT   7  charge   DNS       -0.0399186572
                  INT       -0.0399186572     RAT   1.0000000000
 IT   7  spin     DNS       -0.0044586084
                  INT       -0.0044586084     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000505613
                  INT       -0.0000505613     RAT   1.0000000000
 IT   8  charge   DNS       -0.0226465358
                  INT       -0.0226465358     RAT   1.0000000000
 IT   8  spin     DNS        0.0034204757
                  INT        0.0034204757     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004305399
                  INT       -0.0004305399     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0198616967
 <SCF>:     TOTDOSEF    31.1919144751  TOTDOSEFX   31.1919144751

 <CHRDNS>:  TOTNOS       9.0198616967  DQ           0.0198616967
 <CHRDNS>:  TOTDOS      31.1919144751  TOTDOSX     31.1919144751


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01986170 els.
 E_F CORRECTION     -0.00063676
 NEW FERMI ENERGY    0.69983022


  33 E= 0.6998 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1405   1.0497    0.0011  -0.0016  -0.00000  0.00000    -4.26 s      0.12
  p    1.6000   1.5339   -0.0427  -0.0064   0.00123  0.00000     0.03 ns     0.00
  d    1.5483   0.3252   -0.0006   0.0014  -0.00458 -0.00006    -0.01 cor    0.12
  f    0.3748   0.0598   -0.0058   0.0005  -0.00107  0.00002   -0.01
 sum   3.6636   2.9686   -0.0480  -0.0061  -0.00443 -0.00004    -4.25 v+c   -4.13
 E_band         1.28813133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1781   0.5637   -0.0027  -0.0017   0.00000  0.00000    -8.32 s      1.07
  p    2.6933   0.6672   -0.1699  -0.0003   0.00151 -0.00006    -0.08 ns    -0.01
  d   16.8281   2.6023   -0.5480  -0.0171   0.03252 -0.00112    -0.18 cor    1.07
  f    0.3874   0.0667   -0.0062   0.0005  -0.00093  0.00002   -0.01
 sum  20.0869   3.8999   -0.7268  -0.0186   0.03310 -0.00117    -8.59 v+c   -7.52
 E_band         2.21720887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1733   0.6061   -0.0021  -0.0019   0.00000  0.00000    -9.63 s      2.82
  p    2.5159   0.7323   -0.1537  -0.0016   0.00171 -0.00005    -0.04 ns    -0.02
  d   18.0108   3.5898   -0.4246  -0.0433   0.04712 -0.00016     0.10 cor    2.80
  f    0.3731   0.0634   -0.0060   0.0005  -0.00093  0.00002   -0.01
 sum  21.0731   4.9917   -0.5863  -0.0464   0.04791 -0.00019    -9.58 v+c   -6.77
 E_band         2.86735479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1730   0.6393   -0.0028   0.0019   0.00000 -0.00000    13.19 s    -34.72
  p    2.4524   0.7738   -0.1598   0.0041   0.00199 -0.00010    -0.15 ns     0.16
  d   17.1822   4.5956   -1.4179   0.2286   0.13394 -0.00244    -1.86 cor  -34.56
  f    0.3597   0.0606   -0.0048   0.0006  -0.00087  0.00002   -0.01
 sum  20.1673   6.0693   -1.5854   0.2353   0.13507 -0.00252    11.18 v+c  -23.38
 E_band         3.50201637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0418    0.0049  -0.0017  -0.00000  0.00000    -4.59 s      0.10
  p    1.5359   1.5426   -0.0342  -0.0059   0.00079  0.00000     0.03 ns     0.00
  d    1.9406   0.3664   -0.0608   0.0019  -0.00631 -0.00015    -0.02 cor    0.10
  f    0.3510   0.0624   -0.0147   0.0006  -0.00139  0.00000   -0.01
 sum   4.0644   3.0133   -0.1048  -0.0050  -0.00691 -0.00014    -4.59 v+c   -4.49
 E_band         1.27161506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2232   0.5537   -0.0009  -0.0015   0.00000  0.00000    -7.39 s      1.86
  p    2.1803   0.7209   -0.1218  -0.0010   0.00117 -0.00003    -0.02 ns    -0.01
  d   12.4265   2.5924   -0.3416  -0.0259   0.01553 -0.00061    -0.06 cor    1.85
  f    0.3824   0.0685   -0.0157   0.0006  -0.00145  0.00000   -0.01
 sum  15.2124   3.9355   -0.4800  -0.0278   0.01526 -0.00063    -7.48 v+c   -5.63
 E_band         2.17090201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.5943   -0.0003  -0.0018   0.00000  0.00000    -8.89 s      3.70
  p    2.0768   0.7797   -0.1099  -0.0020   0.00115 -0.00002     0.00 ns    -0.02
  d   17.1776   3.5861   -0.1896  -0.0543   0.01376  0.00001     0.18 cor    3.68
  f    0.3669   0.0654   -0.0152   0.0006  -0.00140  0.00000   -0.01
 sum  19.8462   5.0255   -0.3151  -0.0574   0.01351 -0.00000    -8.72 v+c   -5.04
 E_band         2.81510757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2301   0.6238   -0.0008   0.0028  -0.00000 -0.00000    17.42 s    -41.18
  p    2.0574   0.8133   -0.1165   0.0049   0.00136 -0.00007    -0.13 ns     0.18
  d   21.2602   4.6021    0.1531   0.3356   0.14875 -0.00501    -3.33 cor  -40.99
  f    0.3525   0.0625   -0.0138   0.0008  -0.00134  0.00001   -0.01
 sum  23.9002   6.1017    0.0220   0.3441   0.14877 -0.00507    13.96 v+c  -27.04
 E_band         3.46185777 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.1919   9.0000             0.1010           -0.00231
 E_band         4.89379345 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968611125540807     
 <SCF>:   QEL    21.899942611572108     
 <SCF>:   QEL    22.991669552659772     
 <SCF>:   QEL    24.069260050260947     
 <SCF>:   QEL    13.013257746369392     
 <SCF>:   QEL    21.935504727060369     
 <SCF>:   QEL    23.025545078662947     
 <SCF>:   QEL    24.101675080890875     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96861  -0.03139   0.00000    1  -0.00757   0.00530
       2   721  22  21.89994  -0.10006   0.00000    1  -0.00757   0.00530
       3   721  23  22.99167  -0.00833   0.00000    1  -0.00757   0.00530
       4   721  24  24.06926   0.06926  -0.00000    1  -0.00757   0.00530
       5   721  13  13.01326   0.01326  -0.00000    2   0.00757  -0.00530
       6   721  22  21.93550  -0.06450   0.00000    2   0.00757  -0.00530
       7   721  23  23.02555   0.02555  -0.00000    2   0.00757  -0.00530
       8   721  24  24.10168   0.10168  -0.00000    2   0.00757  -0.00530

     total energy       -3090.30085111

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751005
 *******************************************************************************

     rms-error for type  1:  V =  3.3557D-02     B =  4.7496D-04
     rms-error for type  2:  V =  2.5499D-02     B =  1.5739D-03
     rms-error for type  3:  V =  4.6313D-03     B =  2.9744D-03
     rms-error for type  4:  V =  1.4781D-02     B =  2.0968D-02
     rms-error for type  5:  V =  5.5721D-02     B =  5.6719D-04
     rms-error for type  6:  V =  1.3647D-02     B =  1.9070D-03
     rms-error for type  7:  V =  7.8972D-03     B =  3.4090D-03
     rms-error for type  8:  V =  4.1962D-02     B =  1.5032D-02
     iter.  15     average:  V =  5.5721D-02     B =  2.0968D-02

     execution time for last iteration        12.669 sec


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


 *******************************************************************************
  15 ERR 0.557E-01 0.210E-01 EF  0.69983 -0.00064 D  31.192 M   0.1010  -0.0023
     ETOT      -3090.30085111    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.640

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387571     2     2    core     -
          Al     1  13   2  s  1/2      -6.744876     2     4    core     -
          Al     1  13   2  p  1/2      -3.988625
          Al     1  13   2  p  3/2      -3.956289     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634182     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139911     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696411
          Ti     2  22   2  p  3/2     -31.273368     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372043     2    12    core     -
          Ti     2  22   3  p  1/2      -1.687986
          Ti     2  22   3  p  3/2      -1.639855     6    18    core     -

          V      3  23   1  s  1/2    -392.045153     2     2    core     -
          V      3  23   2  s  1/2     -42.995110     2     4    core     -
          V      3  23   2  p  1/2     -36.120224
          V      3  23   2  p  3/2     -35.599879     6    10    core     -
          V      3  23   3  s  1/2      -3.935200     2    12    core     -
          V      3  23   3  p  1/2      -2.078834
          V      3  23   3  p  3/2      -2.017357     6    18    core     -

          Cr     4  24   1  s  1/2    -430.226315     2     2    core     -
          Cr     4  24   2  s  1/2     -48.063461     2     4    core     -
          Cr     4  24   2  p  1/2     -40.752855
          Cr     4  24   2  p  3/2     -40.119171     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490146     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459665
          Cr     4  24   3  p  3/2      -2.382874     6    18    core     -

          Al     5  13   1  s  1/2    -109.407554     2     2    core     -
          Al     5  13   2  s  1/2      -6.760006     2     4    core     -
          Al     5  13   2  p  1/2      -4.003914
          Al     5  13   2  p  3/2      -3.971554     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653588     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161544     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717795
          Ti     6  22   2  p  3/2     -31.294766     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389121     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703733
          Ti     6  22   3  p  3/2      -1.655470     6    18    core     -

          V      7  23   1  s  1/2    -392.062612     2     2    core     -
          V      7  23   2  s  1/2     -43.013819     2     4    core     -
          V      7  23   2  p  1/2     -36.138767
          V      7  23   2  p  3/2     -35.618432     6    10    core     -
          V      7  23   3  s  1/2      -3.951630     2    12    core     -
          V      7  23   3  p  1/2      -2.094376
          V      7  23   3  p  3/2      -2.032798     6    18    core     -

          Cr     8  24   1  s  1/2    -430.236327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.073419     2     4    core     -
          Cr     8  24   2  p  1/2     -40.762770
          Cr     8  24   2  p  3/2     -40.129089     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500205     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469270
          Cr     8  24   3  p  3/2      -2.392427     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38761026      -345272.243    -0.997
   1   1s1/2  1/2  -1   2    -109.38753259       345272.378     0.997
                                                      0.135    -0.000

   1   2s1/2 -1/2  -1  12      -6.74492273       -23342.004    -1.000
   1   2s1/2  1/2  -1   3      -6.74482915        23341.996     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.95634600        -3545.116    -1.000
   1   2p3/2 -1/2  -2   4      -3.95630815        -1185.189    -0.330
   1   2p1/2 -1/2   1   5      -3.98860606        -6003.840     0.330
   1   2p3/2  1/2  -2   3      -3.95627038         1178.262     0.336
   1   2p1/2  1/2   1   3      -3.98864380         6010.752    -0.336
   1   2p3/2  3/2  -2   3      -3.95623271         3545.131     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    -355.63418947     -1761360.009    -0.992
   2   1s1/2  1/2  -1   2    -355.63417381      1761359.994     0.992
                                                     -0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.14003952      -154139.301    -0.999
   2   2s1/2  1/2  -1   3     -38.13978174       154140.627     0.999
                                                      1.326    -0.000

   2   2p3/2 -3/2  -2  10     -31.27347218       -25848.657    -0.998
   2   2p3/2 -1/2  -2   3     -31.27340300        -8619.800    -0.332
   2   2p1/2 -1/2   1   5     -31.69637724       -45068.660     0.331
   2   2p3/2  1/2  -2   3     -31.27333384         8612.719     0.333
   2   2p1/2  1/2   1   3     -31.69644514        45075.511    -0.332
   2   2p3/2  3/2  -2   3     -31.27326470        25848.884     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37241765       -21231.014    -1.000
   2   3s1/2  1/2  -1   3      -3.37166855        21230.868     1.000
                                                     -0.145     0.000

   2   3p3/2 -3/2  -2  14      -1.64022661        -2968.251    -1.000
   2   3p3/2 -1/2  -2   4      -1.63997602        -1002.583    -0.319
   2   3p1/2 -1/2   1   5      -1.68786403        -5177.183     0.319
   2   3p3/2  1/2  -2   3      -1.63972803          976.818     0.347
   2   3p1/2  1/2   1   3      -1.68811230         5202.977    -0.347
   2   3p3/2  3/2  -2   3      -1.63948256         2968.215     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.156
                                      (S)             1.166
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000605

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04516651     -2023738.280    -0.991
   3   1s1/2  1/2  -1   2    -392.04513935      2023738.389     0.991
                                                      0.109    -0.000

   3   2s1/2 -1/2  -1   7     -42.99549065      -180168.331    -0.998
   3   2s1/2  1/2  -1   3     -42.99472924       180172.385     0.998
                                                      4.054    -0.000

   3   2p3/2 -3/2  -2   9     -35.60018193       -30278.537    -0.998
   3   2p3/2 -1/2  -2   3     -35.59997951       -10102.842    -0.332
   3   2p1/2 -1/2   1   5     -36.12012478       -53008.770     0.331
   3   2p3/2  1/2  -2   3     -35.59977724        10083.112     0.334
   3   2p1/2  1/2   1   3     -36.12032305        53027.805    -0.333
   3   2p3/2  3/2  -2   3     -35.59957512        30279.223     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93619392       -25402.062    -1.000
   3   3s1/2  1/2  -1   3      -3.93420528        25400.950     1.000
                                                     -1.112     0.000

   3   3p3/2 -3/2  -2  14      -2.01833485        -3601.974    -1.000
   3   3p3/2 -1/2  -2   4      -2.01766893        -1234.321    -0.304
   3   3p1/2 -1/2   1   5      -2.07852164        -6292.870     0.304
   3   3p3/2  1/2  -2   4      -2.01701731         1169.897     0.361
   3   3p1/2  1/2   1   4      -2.07917488         6357.538    -0.361
   3   3p3/2  3/2  -2   3      -2.01637909         3601.722     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.034
                                      (S)             3.051
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000640

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22629630     -2312170.353    -0.990
   4   1s1/2  1/2  -1   2    -430.22633314      2312168.722     0.990
                                                     -1.631     0.000

   4   2s1/2 -1/2  -1   7     -48.05860458      -209158.122    -0.998
   4   2s1/2  1/2  -1   3     -48.06831816       209103.989     0.998
                                                    -54.133     0.000

   4   2p3/2 -3/2  -2   9     -40.11536812       -35195.713    -0.998
   4   2p3/2 -1/2  -2   4     -40.11788415       -11614.396    -0.343
   4   2p1/2 -1/2   1   5     -40.75411534       -62002.443     0.342
   4   2p3/2  1/2  -2   3     -40.12041975        11850.533     0.322
   4   2p1/2  1/2   1   3     -40.75163593        61775.586    -0.321
   4   2p3/2  3/2  -2   3     -40.12297541        35186.571     0.998
                                                      0.138     0.000

   4   3s1/2 -1/2  -1  11      -4.47868669       -29952.273    -1.000
   4   3s1/2  1/2  -1   3      -4.50160538        29975.200     1.000
                                                     22.927    -0.000

   4   3p3/2 -3/2  -2  13      -2.37172968        -4286.202    -1.000
   4   3p3/2 -1/2  -2   4      -2.37786382        -1210.968    -0.552
   4   3p1/2 -1/2   1   5      -2.46469271        -7791.324     0.552
   4   3p3/2  1/2  -2   4      -2.38502662         1932.520     0.045
   4   3p1/2  1/2   1   4      -2.45749675         7064.596    -0.045
   4   3p3/2  3/2  -2   3      -2.39402008         4291.390     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -32.687
                                      (S)           -32.837
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002517

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40759124      -345274.998    -0.997
   5   1s1/2  1/2  -1   2    -109.40751616       345275.111     0.997
                                                      0.113    -0.000

   5   2s1/2 -1/2  -1  12      -6.76005053       -23352.580    -1.000
   5   2s1/2  1/2  -1   3      -6.75996150        23352.569     1.000
                                                     -0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97160784        -3547.639    -1.000
   5   2p3/2 -1/2  -2   4      -3.97157203        -1185.841    -0.330
   5   2p1/2 -1/2   1   5      -4.00389666        -6008.255     0.330
   5   2p3/2  1/2  -2   3      -3.97153629         1179.287     0.336
   5   2p1/2  1/2   1   3      -4.00393238         6014.797    -0.336
   5   2p3/2  3/2  -2   3      -3.97150063         3547.652     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.101
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65359668     -1761357.759    -0.992
   6   1s1/2  1/2  -1   2    -355.65357931      1761357.789     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.16174948      -154136.813    -0.999
   6   2s1/2  1/2  -1   3     -38.16133912       154138.963     0.999
                                                      2.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29493080       -25847.886    -0.998
   6   2p3/2 -1/2  -2   3     -31.29482092        -8621.651    -0.332
   6   2p1/2 -1/2   1   5     -31.71774141       -45065.406     0.331
   6   2p3/2  1/2  -2   3     -31.29471110         8610.408     0.333
   6   2p1/2  1/2   1   3     -31.71784920        45076.280    -0.333
   6   2p3/2  3/2  -2   3     -31.29460133        25848.252     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38972281       -21258.772    -1.000
   6   3s1/2  1/2  -1   3      -3.38851865        21258.561     1.000
                                                     -0.211     0.000

   6   3p3/2 -3/2  -2  14      -1.65606847        -2974.665    -1.000
   6   3p3/2 -1/2  -2   4      -1.65566309        -1012.992    -0.311
   6   3p1/2 -1/2   1   5      -1.70353991        -5179.812     0.311
   6   3p3/2  1/2  -2   4      -1.65526446          971.590     0.355
   6   3p1/2  1/2   1   4      -1.70393896         5221.260    -0.355
   6   3p3/2  3/2  -2   3      -1.65487226         2974.609     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.955
                                      (S)             1.969
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000860

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06262625     -2023737.427    -0.991
   7   1s1/2  1/2  -1   2    -392.06259862      2023737.582     0.991
                                                      0.155    -0.000

   7   2s1/2 -1/2  -1   7     -43.01431566      -180165.806    -0.998
   7   2s1/2  1/2  -1   3     -43.01332163       180171.137     0.998
                                                      5.331    -0.000

   7   2p3/2 -3/2  -2   9     -35.61882671       -30277.914    -0.998
   7   2p3/2 -1/2  -2   3     -35.61856306       -10105.662    -0.331
   7   2p1/2 -1/2   1   5     -36.13863796       -53004.984     0.330
   7   2p3/2  1/2  -2   3     -35.61829968        10079.972     0.334
   7   2p1/2  1/2   1   3     -36.13889608        53029.760    -0.333
   7   2p3/2  3/2  -2   3     -35.61803655        30278.816     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95292435       -25421.859    -1.000
   7   3s1/2  1/2  -1   3      -3.95033604        25420.344     1.000
                                                     -1.515     0.000

   7   3p3/2 -3/2  -2  14      -2.03406861        -3606.869    -1.000
   7   3p3/2 -1/2  -2   4      -2.03319752        -1246.619    -0.296
   7   3p1/2 -1/2   1   5      -2.09397465        -6290.367     0.296
   7   3p3/2  1/2  -2   4      -2.03235076         1162.878     0.369
   7   3p1/2  1/2   1   4      -2.09482363         6374.447    -0.369
   7   3p3/2  3/2  -2   3      -2.03152641         3606.521     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.950
                                      (S)             3.970
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000700

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23629778     -2312171.844    -0.990
   8   1s1/2  1/2  -1   2    -430.23635600      2312169.840     0.990
                                                     -2.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06752386      -209162.731    -0.998
   8   2s1/2  1/2  -1   3     -48.07931545       209097.162     0.998
                                                    -65.569     0.000

   8   2p3/2 -3/2  -2   9     -40.12446919       -35196.516    -0.998
   8   2p3/2 -1/2  -2   4     -40.12752007       -11589.986    -0.345
   8   2p1/2 -1/2   1   5     -40.76430539       -62025.541     0.344
   8   2p3/2  1/2  -2   3     -40.13059977        11876.813     0.320
   8   2p1/2  1/2   1   3     -40.76129376        61749.957    -0.319
   8   2p3/2  3/2  -2   3     -40.13370912        35185.441     0.998
                                                      0.168     0.000

   8   3s1/2 -1/2  -1  11      -4.48631217       -29957.768    -1.000
   8   3s1/2  1/2  -1   3      -4.51409805        29985.373     1.000
                                                     27.606    -0.000

   8   3p3/2 -3/2  -2  13      -2.37891100        -4287.968    -1.000
   8   3p3/2 -1/2  -2   4      -2.38606400        -1192.795    -0.588
   8   3p1/2 -1/2   1   5      -2.47565525        -7814.628     0.588
   8   3p3/2  1/2  -2   4      -2.39460920         2076.858    -0.020
   8   3p1/2  1/2   1   4      -2.46707021         6924.333     0.021
   8   3p3/2  3/2  -2   3      -2.40594541         4294.208     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -39.790
                                      (S)           -39.967
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002578


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0322166804
                  INT       -0.0322166804     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005360915
                  INT       -0.0005360915     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000081730
                  INT        0.0000081730     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280135513
                  INT       -0.0280135513     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003995181
                  INT       -0.0003995181     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002653374
                  INT       -0.0002653374     RAT   1.0000000000
 IT   3  charge   DNS       -0.0034551745
                  INT       -0.0034551745     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027704127
                  INT       -0.0027704127     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000944954
                  INT       -0.0000944954     RAT   1.0000000000
 IT   4  charge   DNS        0.0122858646
                  INT        0.0122858646     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017121226
                  INT       -0.0017121226     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000990243
                  INT        0.0000990243     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327837100
                  INT       -0.0327837100     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003510610
                  INT       -0.0003510610     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000120604
                  INT       -0.0000120604     RAT   1.0000000000
 IT   6  charge   DNS       -0.0484218384
                  INT       -0.0484218384     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022533812
                  INT       -0.0022533812     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000971460
                  INT       -0.0000971460     RAT   1.0000000000
 IT   7  charge   DNS       -0.0398154819
                  INT       -0.0398154819     RAT   1.0000000000
 IT   7  spin     DNS       -0.0042628554
                  INT       -0.0042628554     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000459004
                  INT       -0.0000459004     RAT   1.0000000000
 IT   8  charge   DNS       -0.0223869496
                  INT       -0.0223869496     RAT   1.0000000000
 IT   8  spin     DNS        0.0035284704
                  INT        0.0035284704     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004172348
                  INT       -0.0004172348     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0089719110
 <SCF>:     TOTDOSEF    31.3205040192  TOTDOSEFX   31.3205040192

 <CHRDNS>:  TOTNOS       9.0089719110  DQ           0.0089719110
 <CHRDNS>:  TOTDOS      31.3205040192  TOTDOSX     31.3205040192


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00897191 els.
 E_F CORRECTION     -0.00028645
 NEW FERMI ENERGY    0.69954377


  33 E= 0.6995 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1411   1.0505    0.0011  -0.0015  -0.00000  0.00000    -4.07 s      0.13
  p    1.6130   1.5352   -0.0396  -0.0062   0.00119  0.00000     0.03 ns     0.00
  d    1.5489   0.3253   -0.0006   0.0013  -0.00441 -0.00006    -0.01 cor    0.13
  f    0.3754   0.0598   -0.0055   0.0005  -0.00104  0.00002   -0.01
 sum   3.6784   2.9707   -0.0446  -0.0059  -0.00426 -0.00004    -4.06 v+c   -3.94
 E_band         1.28786625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1796   0.5635   -0.0024  -0.0016   0.00000  0.00000    -8.04 s      1.17
  p    2.7156   0.6664   -0.1606  -0.0004   0.00144 -0.00006    -0.07 ns    -0.01
  d   16.8961   2.6015   -0.5276  -0.0173   0.03092 -0.00106    -0.17 cor    1.16
  f    0.3880   0.0667   -0.0059   0.0005  -0.00090  0.00002   -0.01
 sum  20.1793   3.8980   -0.6965  -0.0189   0.03146 -0.00111    -8.29 v+c   -7.13
 E_band         2.21528903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1747   0.6059   -0.0019  -0.0019   0.00000  0.00000    -9.42 s      3.05
  p    2.5388   0.7316   -0.1452  -0.0017   0.00164 -0.00005    -0.04 ns    -0.02
  d   18.1257   3.5902   -0.3985  -0.0441   0.04443 -0.00010     0.12 cor    3.03
  f    0.3737   0.0634   -0.0057   0.0005  -0.00090  0.00002   -0.01
 sum  21.2129   4.9911   -0.5512  -0.0472   0.04518 -0.00013    -9.35 v+c   -6.31
 E_band         2.86595086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1744   0.6391   -0.0026   0.0018   0.00000 -0.00000    12.34 s    -32.84
  p    2.4758   0.7730   -0.1512   0.0038   0.00191 -0.00009    -0.14 ns     0.15
  d   17.2781   4.5966   -1.3544   0.2166   0.12851 -0.00232    -1.76 cor  -32.69
  f    0.3602   0.0606   -0.0046   0.0006  -0.00084  0.00002   -0.01
 sum  20.2884   6.0692   -1.5127   0.2227   0.12958 -0.00239    10.44 v+c  -22.25
 E_band         3.50078812 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2373   1.0416    0.0047  -0.0016  -0.00000  0.00000    -4.33 s      0.10
  p    1.5493   1.5415   -0.0317  -0.0056   0.00076  0.00000     0.03 ns     0.00
  d    1.9427   0.3661   -0.0577   0.0018  -0.00599 -0.00014    -0.02 cor    0.10
  f    0.3524   0.0624   -0.0140   0.0006  -0.00132  0.00000   -0.01
 sum   4.0816   3.0115   -0.0987  -0.0049  -0.00655 -0.00013    -4.33 v+c   -4.23
 E_band         1.27030521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.5535   -0.0008  -0.0015   0.00000  0.00000    -7.15 s      1.97
  p    2.1978   0.7204   -0.1147  -0.0011   0.00112 -0.00003    -0.02 ns    -0.01
  d   12.4613   2.5921   -0.3216  -0.0255   0.01467 -0.00056    -0.05 cor    1.95
  f    0.3839   0.0685   -0.0150   0.0006  -0.00138  0.00000   -0.01
 sum  15.2673   3.9344   -0.4521  -0.0275   0.01441 -0.00059    -7.22 v+c   -5.27
 E_band         2.16929354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5941   -0.0002  -0.0018   0.00000  0.00000    -8.71 s      3.97
  p    2.0942   0.7793   -0.1034  -0.0020   0.00110 -0.00002     0.00 ns    -0.02
  d   17.2161   3.5856   -0.1789  -0.0544   0.01277  0.00007     0.19 cor    3.95
  f    0.3684   0.0654   -0.0145   0.0005  -0.00133  0.00000   -0.01
 sum  19.9045   5.0243   -0.2970  -0.0577   0.01254  0.00005    -8.52 v+c   -4.57
 E_band         2.81310129 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2311   0.6236   -0.0006   0.0028  -0.00000 -0.00000    17.00 s    -39.97
  p    2.0749   0.8128   -0.1100   0.0047   0.00130 -0.00007    -0.13 ns     0.18
  d   21.2827   4.6046    0.1398   0.3281   0.14522 -0.00486    -3.24 cor  -39.79
  f    0.3539   0.0625   -0.0131   0.0007  -0.00127  0.00000   -0.01
 sum  23.9427   6.1036    0.0161   0.3362   0.14525 -0.00492    13.63 v+c  -26.16
 E_band         3.46143345 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3205   9.0000             0.0958           -0.00218
 E_band         4.89141848 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.970731269366393     
 <SCF>:   QEL    21.898035738620273     
 <SCF>:   QEL    22.991106392862797     
 <SCF>:   QEL    24.069193586989250     
 <SCF>:   QEL    13.011473480423751     
 <SCF>:   QEL    21.934431636359232     
 <SCF>:   QEL    23.024332375999393     
 <SCF>:   QEL    24.103579416155807     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97073  -0.02927  -0.00000    1  -0.00708   0.00496
       2   721  22  21.89804  -0.10196  -0.00000    1  -0.00708   0.00496
       3   721  23  22.99111  -0.00889   0.00000    1  -0.00708   0.00496
       4   721  24  24.06919   0.06919  -0.00000    1  -0.00708   0.00496
       5   721  13  13.01147   0.01147   0.00000    2   0.00708  -0.00496
       6   721  22  21.93443  -0.06557   0.00000    2   0.00708  -0.00496
       7   721  23  23.02433   0.02433   0.00000    2   0.00708  -0.00496
       8   721  24  24.10358   0.10358  -0.00000    2   0.00708  -0.00496

     total energy       -3090.30087920

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750926
 *******************************************************************************

     rms-error for type  1:  V =  1.8052D-02     B =  3.0661D-04
     rms-error for type  2:  V =  5.1666D-03     B =  1.4517D-03
     rms-error for type  3:  V =  1.2249D-02     B =  2.6635D-03
     rms-error for type  4:  V =  1.5505D-02     B =  1.9396D-02
     rms-error for type  5:  V =  3.5810D-02     B =  5.1879D-04
     rms-error for type  6:  V =  7.0841D-03     B =  1.5721D-03
     rms-error for type  7:  V =  1.4458D-02     B =  2.9029D-03
     rms-error for type  8:  V =  1.4240D-02     B =  1.3771D-02
     iter.  16     average:  V =  3.5810D-02     B =  1.9396D-02

     execution time for last iteration        12.665 sec


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


 *******************************************************************************
  16 ERR 0.358E-01 0.194E-01 EF  0.69954 -0.00029 D  31.321 M   0.0958  -0.0022
     ETOT      -3090.30087920    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.640

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388365     2     2    core     -
          Al     1  13   2  s  1/2      -6.746464     2     4    core     -
          Al     1  13   2  p  1/2      -3.990123
          Al     1  13   2  p  3/2      -3.957789     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633611     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696602
          Ti     2  22   2  p  3/2     -31.273566     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372678     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688579
          Ti     2  22   3  p  3/2      -1.640445     6    18    core     -

          V      3  23   1  s  1/2    -392.043909     2     2    core     -
          V      3  23   2  s  1/2     -42.994895     2     4    core     -
          V      3  23   2  p  1/2     -36.119875
          V      3  23   2  p  3/2     -35.599539     6    10    core     -
          V      3  23   3  s  1/2      -3.935664     2    12    core     -
          V      3  23   3  p  1/2      -2.079277
          V      3  23   3  p  3/2      -2.017799     6    18    core     -

          Cr     4  24   1  s  1/2    -430.222711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.061740     2     4    core     -
          Cr     4  24   2  p  1/2     -40.750878
          Cr     4  24   2  p  3/2     -40.117214     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490530     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460045
          Cr     4  24   3  p  3/2      -2.383264     6    18    core     -

          Al     5  13   1  s  1/2    -109.407891     2     2    core     -
          Al     5  13   2  s  1/2      -6.761188     2     4    core     -
          Al     5  13   2  p  1/2      -4.005004
          Al     5  13   2  p  3/2      -3.972645     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653009     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161774     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717924
          Ti     6  22   2  p  3/2     -31.294901     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704271
          Ti     6  22   3  p  3/2      -1.656007     6    18    core     -

          V      7  23   1  s  1/2    -392.061599     2     2    core     -
          V      7  23   2  s  1/2     -43.013714     2     4    core     -
          V      7  23   2  p  1/2     -36.138543
          V      7  23   2  p  3/2     -35.618216     6    10    core     -
          V      7  23   3  s  1/2      -3.952116     2    12    core     -
          V      7  23   3  p  1/2      -2.094841
          V      7  23   3  p  3/2      -2.033263     6    18    core     -

          Cr     8  24   1  s  1/2    -430.233037     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071873     2     4    core     -
          Cr     8  24   2  p  1/2     -40.760986
          Cr     8  24   2  p  3/2     -40.127323     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500604     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469665
          Cr     8  24   3  p  3/2      -2.392830     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38840411      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.38832551       345272.245     0.997
                                                      0.137    -0.000

   1   2s1/2 -1/2  -1  12      -6.74651127       -23341.713    -1.000
   1   2s1/2  1/2  -1   3      -6.74641662        23341.705     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.95784608        -3545.029    -1.000
   1   2p3/2 -1/2  -2   4      -3.95780777        -1185.202    -0.330
   1   2p1/2 -1/2   1   5      -3.99010422        -6003.647     0.330
   1   2p3/2  1/2  -2   3      -3.95776955         1178.191     0.336
   1   2p1/2  1/2   1   3      -3.99014242         6010.643    -0.336
   1   2p3/2  3/2  -2   3      -3.95773142         3545.044     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    -355.63361877     -1761359.061    -0.992
   2   1s1/2  1/2  -1   2    -355.63360322      1761359.046     0.992
                                                     -0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.14034310      -154137.773    -0.999
   2   2s1/2  1/2  -1   3     -38.14007374       154139.163     0.999
                                                      1.390    -0.000

   2   2p3/2 -3/2  -2  10     -31.27367432       -25848.285    -0.998
   2   2p3/2 -1/2  -2   3     -31.27360210        -8619.833    -0.332
   2   2p1/2 -1/2   1   5     -31.69656656       -45067.871     0.331
   2   2p3/2  1/2  -2   3     -31.27352992         8612.442     0.333
   2   2p1/2  1/2   1   3     -31.69663744        45075.022    -0.332
   2   2p3/2  3/2  -2   3     -31.27345775        25848.522     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37306943       -21231.550    -1.000
   2   3s1/2  1/2  -1   3      -3.37228599        21231.399     1.000
                                                     -0.151     0.000

   2   3p3/2 -3/2  -2  14      -1.64083416        -2968.415    -1.000
   2   3p3/2 -1/2  -2   4      -1.64057196        -1003.255    -0.319
   2   3p1/2 -1/2   1   5      -1.68845179        -5176.836     0.319
   2   3p3/2  1/2  -2   3      -1.64031261          976.309     0.347
   2   3p1/2  1/2   1   3      -1.68871142         5203.812    -0.347
   2   3p3/2  3/2  -2   3      -1.64005602         2968.377     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.215
                                      (S)             1.224
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000632

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04392242     -2023737.134    -0.991
   3   1s1/2  1/2  -1   2    -392.04389521      2023737.247     0.991
                                                      0.113    -0.000

   3   2s1/2 -1/2  -1   7     -42.99529487      -180166.186    -0.998
   3   2s1/2  1/2  -1   3     -42.99449485       180170.453     0.998
                                                      4.267    -0.000

   3   2p3/2 -3/2  -2   9     -35.59985739       -30278.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.59964484       -10103.176    -0.332
   3   2p1/2 -1/2   1   5     -36.11977091       -53007.458     0.331
   3   2p3/2  1/2  -2   3     -35.59943247        10082.461     0.334
   3   2p1/2  1/2   1   3     -36.11997907        53027.442    -0.333
   3   2p3/2  3/2  -2   3     -35.59922026        30278.761     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93670806       -25401.812    -1.000
   3   3s1/2  1/2  -1   3      -3.93461967        25400.634     1.000
                                                     -1.178     0.000

   3   3p3/2 -3/2  -2  14      -2.01882616        -3601.977    -1.000
   3   3p3/2 -1/2  -2   4      -2.01812626        -1236.083    -0.303
   3   3p1/2 -1/2   1   5      -2.07894907        -6291.079     0.303
   3   3p3/2  1/2  -2   4      -2.01744213         1168.439     0.362
   3   3p1/2  1/2   1   4      -2.07963491         6358.982    -0.362
   3   3p3/2  3/2  -2   3      -2.01677276         3601.710     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.184
                                      (S)             3.202
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000669

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22269543     -2312167.856    -0.990
   4   1s1/2  1/2  -1   2    -430.22272618      2312166.295     0.990
                                                     -1.560     0.000

   4   2s1/2 -1/2  -1   7     -48.05705700      -209152.601    -0.998
   4   2s1/2  1/2  -1   3     -48.06642369       209100.356     0.998
                                                    -52.245     0.000

   4   2p3/2 -3/2  -2   9     -40.11354717       -35194.560    -0.998
   4   2p3/2 -1/2  -2   4     -40.11597338       -11618.166    -0.343
   4   2p1/2 -1/2   1   5     -40.75209173       -61996.776     0.342
   4   2p3/2  1/2  -2   3     -40.11841779        11845.807     0.322
   4   2p1/2  1/2   1   3     -40.74970156        61778.090    -0.321
   4   2p3/2  3/2  -2   3     -40.12088082        35185.738     0.998
                                                      0.133     0.000

   4   3s1/2 -1/2  -1  11      -4.47948849       -29949.837    -1.000
   4   3s1/2  1/2  -1   3      -4.50157102        29972.113     1.000
                                                     22.276    -0.000

   4   3p3/2 -3/2  -2  13      -2.37252829        -4285.814    -1.000
   4   3p3/2 -1/2  -2   4      -2.37847778        -1214.873    -0.545
   4   3p1/2 -1/2   1   5      -2.46484841        -7786.357     0.545
   4   3p3/2  1/2  -2   4      -2.38539531         1908.715     0.056
   4   3p1/2  1/2   1   4      -2.45789868         7087.487    -0.056
   4   3p3/2  3/2  -2   3      -2.39400029         4290.854     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -31.385
                                      (S)           -31.529
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002419

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40792934      -345274.851    -0.997
   5   1s1/2  1/2  -1   2    -109.40785352       345274.965     0.997
                                                      0.115    -0.000

   5   2s1/2 -1/2  -1  12      -6.76123327       -23352.178    -1.000
   5   2s1/2  1/2  -1   3      -6.76114336        23352.167     1.000
                                                     -0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97269927        -3547.526    -1.000
   5   2p3/2 -1/2  -2   4      -3.97266308        -1185.839    -0.330
   5   2p1/2 -1/2   1   5      -4.00498607        -6008.027     0.330
   5   2p3/2  1/2  -2   3      -3.97262696         1179.215     0.336
   5   2p1/2  1/2   1   3      -4.00502217         6014.638    -0.336
   5   2p3/2  3/2  -2   3      -3.97259092         3547.540     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65301788     -1761356.926    -0.992
   6   1s1/2  1/2  -1   2    -355.65300064      1761356.957     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.16198540      -154135.378    -0.999
   6   2s1/2  1/2  -1   3     -38.16156193       154137.601     0.999
                                                      2.223    -0.000

   6   2p3/2 -3/2  -2  10     -31.29507077       -25847.536    -0.998
   6   2p3/2 -1/2  -2   3     -31.29495745        -8621.713    -0.332
   6   2p1/2 -1/2   1   5     -31.71786818       -45064.638     0.331
   6   2p3/2  1/2  -2   3     -31.29484419         8610.118     0.333
   6   2p1/2  1/2   1   3     -31.71797934        45075.850    -0.333
   6   2p3/2  3/2  -2   3     -31.29473099        25847.914     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39031566       -21259.140    -1.000
   6   3s1/2  1/2  -1   3      -3.38907293        21258.920     1.000
                                                     -0.220     0.000

   6   3p3/2 -3/2  -2  14      -1.65662396        -2974.791    -1.000
   6   3p3/2 -1/2  -2   4      -1.65620539        -1013.745    -0.310
   6   3p1/2 -1/2   1   5      -1.70407238        -5179.306     0.310
   6   3p3/2  1/2  -2   4      -1.65579403          971.018     0.356
   6   3p1/2  1/2   1   4      -1.70448418         5222.081    -0.356
   6   3p3/2  3/2  -2   3      -1.65538950         2974.732     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      2.019
                                      (S)             2.033
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000887

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06161262     -2023736.461    -0.991
   7   1s1/2  1/2  -1   2    -392.06158499      2023736.621     0.991
                                                      0.160    -0.000

   7   2s1/2 -1/2  -1   7     -43.01423352      -180163.905    -0.998
   7   2s1/2  1/2  -1   3     -43.01319547       180169.479     0.998
                                                      5.574    -0.000

   7   2p3/2 -3/2  -2   9     -35.61862885       -30277.471    -0.998
   7   2p3/2 -1/2  -2   3     -35.61835366       -10106.085    -0.331
   7   2p1/2 -1/2   1   5     -36.13840905       -53003.704     0.330
   7   2p3/2  1/2  -2   3     -35.61807875        10079.272     0.334
   7   2p1/2  1/2   1   3     -36.13867845        53029.562    -0.333
   7   2p3/2  3/2  -2   3     -35.61780412        30278.414     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95346658       -25421.640    -1.000
   7   3s1/2  1/2  -1   3      -3.95076499        25420.045     1.000
                                                     -1.595     0.000

   7   3p3/2 -3/2  -2  14      -2.03458966        -3606.876    -1.000
   7   3p3/2 -1/2  -2   4      -2.03367951        -1248.670    -0.294
   7   3p1/2 -1/2   1   5      -2.09442377        -6288.290     0.294
   7   3p3/2  1/2  -2   4      -2.03279592         1161.274     0.371
   7   3p1/2  1/2   1   4      -2.09530970         6376.043    -0.371
   7   3p3/2  3/2  -2   3      -2.03193667         3606.509     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.118
                                      (S)             4.139
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000728

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23301091     -2312169.561    -0.990
   8   1s1/2  1/2  -1   2    -430.23306397      2312167.605     0.990
                                                     -1.956     0.000

   8   2s1/2 -1/2  -1   7     -48.06608157      -209157.950    -0.998
   8   2s1/2  1/2  -1   3     -48.07766595       209093.492     0.998
                                                    -64.457     0.000

   8   2p3/2 -3/2  -2   9     -40.12278583       -35195.503    -0.998
   8   2p3/2 -1/2  -2   4     -40.12578302       -11592.120    -0.345
   8   2p1/2 -1/2   1   5     -40.76249382       -62021.598     0.344
   8   2p3/2  1/2  -2   3     -40.12880802        11873.851     0.320
   8   2p1/2  1/2   1   3     -40.75953573        61750.918    -0.319
   8   2p3/2  3/2  -2   3     -40.13186163        35184.616     0.998
                                                      0.165     0.000

   8   3s1/2 -1/2  -1  11      -4.48696476       -29955.390    -1.000
   8   3s1/2  1/2  -1   3      -4.51424295        29982.677     1.000
                                                     27.287    -0.000

   8   3p3/2 -3/2  -2  13      -2.37956266        -4287.586    -1.000
   8   3p3/2 -1/2  -2   4      -2.38661239        -1194.304    -0.584
   8   3p1/2 -1/2   1   5      -2.47590301        -7812.185     0.584
   8   3p3/2  1/2  -2   4      -2.39501542         2061.116    -0.013
   8   3p1/2  1/2   1   4      -2.46746063         6939.214     0.014
   8   3p3/2  3/2  -2   3      -2.40609803         4293.753     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -38.953
                                      (S)           -39.126
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002526


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0322116055
                  INT       -0.0322116055     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005178673
                  INT       -0.0005178673     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000078478
                  INT        0.0000078478     RAT   1.0000000000
 IT   2  charge   DNS       -0.0279517581
                  INT       -0.0279517581     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004368069
                  INT       -0.0004368069     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002565487
                  INT       -0.0002565487     RAT   1.0000000000
 IT   3  charge   DNS       -0.0034377532
                  INT       -0.0034377532     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027713226
                  INT       -0.0027713226     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000882282
                  INT       -0.0000882282     RAT   1.0000000000
 IT   4  charge   DNS        0.0123288355
                  INT        0.0123288355     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017258820
                  INT       -0.0017258820     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000975074
                  INT        0.0000975074     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327754549
                  INT       -0.0327754549     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003420812
                  INT       -0.0003420812     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000118438
                  INT       -0.0000118438     RAT   1.0000000000
 IT   6  charge   DNS       -0.0484182108
                  INT       -0.0484182108     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022013642
                  INT       -0.0022013642     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000932339
                  INT       -0.0000932339     RAT   1.0000000000
 IT   7  charge   DNS       -0.0398031083
                  INT       -0.0398031083     RAT   1.0000000000
 IT   7  spin     DNS       -0.0041502119
                  INT       -0.0041502119     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000428768
                  INT       -0.0000428768     RAT   1.0000000000
 IT   8  charge   DNS       -0.0223667897
                  INT       -0.0223667897     RAT   1.0000000000
 IT   8  spin     DNS        0.0035720557
                  INT        0.0035720557     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004097438
                  INT       -0.0004097438     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0101751176
 <SCF>:     TOTDOSEF    31.3245280818  TOTDOSEFX   31.3245280818

 <CHRDNS>:  TOTNOS       9.0101751176  DQ           0.0101751176
 <CHRDNS>:  TOTDOS      31.3245280818  TOTDOSX     31.3245280818


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01017512 els.
 E_F CORRECTION     -0.00032483
 NEW FERMI ENERGY    0.69921894


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0507    0.0011  -0.0015  -0.00000  0.00000    -3.94 s      0.13
  p    1.6147   1.5352   -0.0371  -0.0060   0.00116  0.00000     0.03 ns     0.00
  d    1.5488   0.3252   -0.0001   0.0012  -0.00431 -0.00006    -0.01 cor    0.13
  f    0.3753   0.0598   -0.0052   0.0005  -0.00102  0.00002   -0.01
 sum   3.6801   2.9708   -0.0413  -0.0057  -0.00417 -0.00004    -3.93 v+c   -3.80
 E_band         1.28704693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1798   0.5634   -0.0023  -0.0016   0.00000  0.00000    -7.84 s      1.22
  p    2.7167   0.6659   -0.1542  -0.0005   0.00141 -0.00006    -0.07 ns    -0.01
  d   16.9009   2.6026   -0.5180  -0.0174   0.03082 -0.00102    -0.16 cor    1.21
  f    0.3879   0.0666   -0.0055   0.0005  -0.00088  0.00002   -0.01
 sum  20.1854   3.8985   -0.6800  -0.0191   0.03135 -0.00106    -8.07 v+c   -6.86
 E_band         2.21459592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1749   0.6058   -0.0017  -0.0019   0.00000  0.00000    -9.27 s      3.20
  p    2.5406   0.7310   -0.1392  -0.0018   0.00161 -0.00005    -0.03 ns    -0.02
  d   18.1249   3.5905   -0.3810  -0.0446   0.04301 -0.00007     0.13 cor    3.18
  f    0.3736   0.0634   -0.0054   0.0005  -0.00088  0.00002   -0.01
 sum  21.2141   4.9906   -0.5273  -0.0478   0.04373 -0.00009    -9.18 v+c   -6.00
 E_band         2.86437652 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1746   0.6389   -0.0024   0.0017   0.00000 -0.00000    11.76 s    -31.53
  p    2.4781   0.7723   -0.1449   0.0036   0.00186 -0.00009    -0.14 ns     0.14
  d   17.2672   4.5973   -1.2989   0.2081   0.12421 -0.00223    -1.69 cor  -31.38
  f    0.3601   0.0605   -0.0043   0.0006  -0.00083  0.00002   -0.01
 sum  20.2800   6.0690   -1.4505   0.2139   0.12525 -0.00229     9.92 v+c  -21.46
 E_band         3.49922143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2374   1.0415    0.0047  -0.0015  -0.00000  0.00000    -4.15 s      0.10
  p    1.5513   1.5408   -0.0297  -0.0055   0.00073  0.00001     0.03 ns     0.00
  d    1.9419   0.3658   -0.0558   0.0016  -0.00577 -0.00014    -0.02 cor    0.10
  f    0.3522   0.0623   -0.0134   0.0005  -0.00128  0.00000   -0.01
 sum   4.0829   3.0105   -0.0943  -0.0048  -0.00631 -0.00013    -4.15 v+c   -4.05
 E_band         1.26917593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5533   -0.0006  -0.0014   0.00000  0.00000    -6.97 s      2.03
  p    2.1985   0.7200   -0.1096  -0.0011   0.00108 -0.00002    -0.02 ns    -0.01
  d   12.4659   2.5928   -0.3048  -0.0252   0.01418 -0.00053    -0.04 cor    2.02
  f    0.3838   0.0684   -0.0144   0.0005  -0.00134  0.00000   -0.01
 sum  15.2727   3.9346   -0.4294  -0.0273   0.01392 -0.00055    -7.04 v+c   -5.02
 E_band         2.16836800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2261   0.5940   -0.0001  -0.0017   0.00000  0.00000    -8.57 s      4.14
  p    2.0953   0.7788   -0.0986  -0.0021   0.00106 -0.00002     0.00 ns    -0.02
  d   17.2211   3.5867   -0.1644  -0.0545   0.01207  0.00010     0.20 cor    4.12
  f    0.3683   0.0653   -0.0139   0.0005  -0.00129  0.00000   -0.01
 sum  19.9106   5.0248   -0.2770  -0.0578   0.01184  0.00009    -8.37 v+c   -4.25
 E_band         2.81207292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6234   -0.0005   0.0027  -0.00000 -0.00000    16.71 s    -39.13
  p    2.0765   0.8121   -0.1051   0.0046   0.00126 -0.00007    -0.12 ns     0.17
  d   21.2843   4.6055    0.1454   0.3228   0.14307 -0.00477    -3.18 cor  -38.95
  f    0.3538   0.0625   -0.0126   0.0007  -0.00123  0.00000   -0.01
 sum  23.9459   6.1035    0.0272   0.3307   0.14309 -0.00483    13.40 v+c  -25.56
 E_band         3.45992640 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3245   9.0000             0.0922           -0.00210
 E_band         4.88913933 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.970846329206543     
 <SCF>:   QEL    21.898515827099743     
 <SCF>:   QEL    22.990572844541244     
 <SCF>:   QEL    24.068952007394028     
 <SCF>:   QEL    13.010486332391331     
 <SCF>:   QEL    21.934580481119049     
 <SCF>:   QEL    23.024811164132341     
 <SCF>:   QEL    24.103517705622110     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97085  -0.02915  -0.00000    1  -0.00716   0.00501
       2   721  22  21.89852  -0.10148   0.00000    1  -0.00716   0.00501
       3   721  23  22.99057  -0.00943  -0.00000    1  -0.00716   0.00501
       4   721  24  24.06895   0.06895  -0.00000    1  -0.00716   0.00501
       5   721  13  13.01049   0.01049   0.00000    2   0.00716  -0.00501
       6   721  22  21.93458  -0.06542   0.00000    2   0.00716  -0.00501
       7   721  23  23.02481   0.02481   0.00000    2   0.00716  -0.00501
       8   721  24  24.10352   0.10352   0.00000    2   0.00716  -0.00501

     total energy       -3090.30089360

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750835
 *******************************************************************************

     rms-error for type  1:  V =  1.6341D-02     B =  2.1606D-04
     rms-error for type  2:  V =  5.3493D-03     B =  1.3617D-03
     rms-error for type  3:  V =  1.6435D-02     B =  2.4446D-03
     rms-error for type  4:  V =  1.5876D-02     B =  1.8349D-02
     rms-error for type  5:  V =  2.3371D-02     B =  5.0505D-04
     rms-error for type  6:  V =  9.2820D-03     B =  1.3575D-03
     rms-error for type  7:  V =  8.4039D-03     B =  2.5654D-03
     rms-error for type  8:  V =  1.3816D-02     B =  1.2927D-02
     iter.  17     average:  V =  2.3371D-02     B =  1.8349D-02

     execution time for last iteration        12.672 sec


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


 *******************************************************************************
  17 ERR 0.234E-01 0.183E-01 EF  0.69922 -0.00032 D  31.325 M   0.0922  -0.0021
     ETOT      -3090.30089360    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388781     2     2    core     -
          Al     1  13   2  s  1/2      -6.747980     2     4    core     -
          Al     1  13   2  p  1/2      -3.991521
          Al     1  13   2  p  3/2      -3.959188     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631645     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139413     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695657
          Ti     2  22   2  p  3/2     -31.272631     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372798     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688695
          Ti     2  22   3  p  3/2      -1.640563     6    18    core     -

          V      3  23   1  s  1/2    -392.041128     2     2    core     -
          V      3  23   2  s  1/2     -42.993474     2     4    core     -
          V      3  23   2  p  1/2     -36.118270
          V      3  23   2  p  3/2     -35.597947     6    10    core     -
          V      3  23   3  s  1/2      -3.935664     2    12    core     -
          V      3  23   3  p  1/2      -2.079296
          V      3  23   3  p  3/2      -2.017826     6    18    core     -

          Cr     4  24   1  s  1/2    -430.217360     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058626     2     4    core     -
          Cr     4  24   2  p  1/2     -40.747451
          Cr     4  24   2  p  3/2     -40.113811     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490464     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460018
          Cr     4  24   3  p  3/2      -2.383254     6    18    core     -

          Al     5  13   1  s  1/2    -109.407520     2     2    core     -
          Al     5  13   2  s  1/2      -6.761988     2     4    core     -
          Al     5  13   2  p  1/2      -4.005682
          Al     5  13   2  p  3/2      -3.973325     6    10    core     -

          Ti     6  22   1  s  1/2    -355.651122     2     2    core     -
          Ti     6  22   2  s  1/2     -38.160949     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716961
          Ti     6  22   2  p  3/2     -31.293947     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389731     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704307
          Ti     6  22   3  p  3/2      -1.656045     6    18    core     -

          V      7  23   1  s  1/2    -392.059156     2     2    core     -
          V      7  23   2  s  1/2     -43.012450     2     4    core     -
          V      7  23   2  p  1/2     -36.137118
          V      7  23   2  p  3/2     -35.616802     6    10    core     -
          V      7  23   3  s  1/2      -3.952085     2    12    core     -
          V      7  23   3  p  1/2      -2.094828
          V      7  23   3  p  3/2      -2.033257     6    18    core     -

          Cr     8  24   1  s  1/2    -430.228232     2     2    core     -
          Cr     8  24   2  s  1/2     -48.069104     2     4    core     -
          Cr     8  24   2  p  1/2     -40.757932
          Cr     8  24   2  p  3/2     -40.124291     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500590     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469682
          Cr     8  24   3  p  3/2      -2.392862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38882079      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38874154       345272.021     0.997
                                                      0.139    -0.000

   1   2s1/2 -1/2  -1  12      -6.74802728       -23341.132    -1.000
   1   2s1/2  1/2  -1   3      -6.74793192        23341.124     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.95924630        -3544.871    -1.000
   1   2p3/2 -1/2  -2   4      -3.95920767        -1185.179    -0.330
   1   2p1/2 -1/2   1   5      -3.99150206        -6003.346     0.330
   1   2p3/2  1/2  -2   3      -3.95916913         1178.110     0.336
   1   2p1/2  1/2   1   3      -3.99154058         6010.400    -0.336
   1   2p3/2  3/2  -2   3      -3.95913068         3544.886     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.131
                                      (S)             0.131
  *********************************************************


          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    -355.63165290     -1761357.835    -0.992
   2   1s1/2  1/2  -1   2    -355.63163761      1761357.821     0.992
                                                     -0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.13955532      -154135.443    -0.999
   2   2s1/2  1/2  -1   3     -38.13927106       154136.917     0.999
                                                      1.473    -0.000

   2   2p3/2 -3/2  -2  10     -31.27274483       -25847.745    -0.998
   2   2p3/2 -1/2  -2   3     -31.27266873        -8619.854    -0.332
   2   2p1/2 -1/2   1   5     -31.69561959       -45066.756     0.331
   2   2p3/2  1/2  -2   3     -31.27259265         8612.066     0.333
   2   2p1/2  1/2   1   3     -31.69569427        45074.290    -0.332
   2   2p3/2  3/2  -2   3     -31.27251660        25847.996     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37321230       -21230.704    -1.000
   2   3s1/2  1/2  -1   3      -3.37238457        21230.547     1.000
                                                     -0.158     0.000

   2   3p3/2 -3/2  -2  14      -1.64097416        -2968.287    -1.000
   2   3p3/2 -1/2  -2   4      -1.64069698        -1004.010    -0.318
   2   3p1/2 -1/2   1   5      -1.68856055        -5175.803     0.318
   2   3p3/2  1/2  -2   3      -1.64042297          975.541     0.348
   2   3p1/2  1/2   1   3      -1.68883485         5204.304    -0.348
   2   3p3/2  3/2  -2   3      -1.64015204         2968.247     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.290
                                      (S)             1.301
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000668

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04114184     -2023735.690    -0.991
   3   1s1/2  1/2  -1   2    -392.04111477      2023735.809     0.991
                                                      0.119    -0.000

   3   2s1/2 -1/2  -1   7     -42.99389976      -180163.020    -0.998
   3   2s1/2  1/2  -1   3     -42.99304902       180167.568     0.998
                                                      4.548    -0.000

   3   2p3/2 -3/2  -2   9     -35.59828559       -30277.335    -0.998
   3   2p3/2 -1/2  -2   3     -35.59805976       -10103.599    -0.332
   3   2p1/2 -1/2   1   5     -36.11815976       -53005.654     0.331
   3   2p3/2  1/2  -2   3     -35.59783412        10081.590     0.334
   3   2p1/2  1/2   1   3     -36.11838091        53026.883    -0.333
   3   2p3/2  3/2  -2   3     -35.59760867        30278.105     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93677413       -25399.652    -1.000
   3   3s1/2  1/2  -1   3      -3.93455477        25398.385     1.000
                                                     -1.267     0.000

   3   3p3/2 -3/2  -2  14      -2.01891710        -3601.582    -1.000
   3   3p3/2 -1/2  -2   4      -2.01817249        -1238.272    -0.301
   3   3p1/2 -1/2   1   5      -2.07894933        -6288.029     0.301
   3   3p3/2  1/2  -2   4      -2.01744572         1166.402     0.364
   3   3p1/2  1/2   1   4      -2.07967794         6360.178    -0.364
   3   3p3/2  3/2  -2   3      -2.01673558         3601.294     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.381
                                      (S)             3.400
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000708

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21734875     -2312164.992    -0.990
   4   1s1/2  1/2  -1   2    -430.21737216      2312163.526     0.990
                                                     -1.466     0.000

   4   2s1/2 -1/2  -1   7     -48.05418017      -209145.515    -0.998
   4   2s1/2  1/2  -1   3     -48.06307324       209095.857     0.998
                                                    -49.658     0.000

   4   2p3/2 -3/2  -2   9     -40.11033099       -35193.113    -0.998
   4   2p3/2 -1/2  -2   4     -40.11263461       -11623.357    -0.342
   4   2p1/2 -1/2   1   5     -40.74860185       -61989.261     0.341
   4   2p3/2  1/2  -2   3     -40.11495463        11839.412     0.323
   4   2p1/2  1/2   1   3     -40.74633338        61781.718    -0.322
   4   2p3/2  3/2  -2   3     -40.11729142        35184.727     0.998
                                                      0.127     0.000

   4   3s1/2 -1/2  -1  11      -4.47999331       -29945.048    -1.000
   4   3s1/2  1/2  -1   3      -4.50093528        29966.415     1.000
                                                     21.368    -0.000

   4   3p3/2 -3/2  -2  13      -2.37307648        -4284.949    -1.000
   4   3p3/2 -1/2  -2   4      -2.37876974        -1220.495    -0.536
   4   3p1/2 -1/2   1   5      -2.46451832        -7778.593     0.536
   4   3p3/2  1/2  -2   4      -2.38534980         1876.728     0.071
   4   3p1/2  1/2   1   4      -2.45790740         7117.535    -0.071
   4   3p3/2  3/2  -2   3      -2.39343260         4289.782     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -29.620
                                      (S)           -29.756
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002289

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40755848      -345274.605    -0.997
   5   1s1/2  1/2  -1   2    -109.40748230       345274.721     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76203289       -23351.434    -1.000
   5   2s1/2  1/2  -1   3      -6.76194253        23351.424     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97337942        -3547.331    -1.000
   5   2p3/2 -1/2  -2   4      -3.97334301        -1185.793    -0.330
   5   2p1/2 -1/2   1   5      -4.00566369        -6007.673     0.330
   5   2p3/2  1/2  -2   3      -3.97330668         1179.130     0.336
   5   2p1/2  1/2   1   3      -4.00570000         6014.323    -0.336
   5   2p3/2  3/2  -2   3      -3.97327043         3547.344     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65113026     -1761355.877    -0.992
   6   1s1/2  1/2  -1   2    -355.65111336      1761355.909     0.992
                                                      0.032    -0.000

   6   2s1/2 -1/2  -1   8     -38.16116811      -154133.257    -0.999
   6   2s1/2  1/2  -1   3     -38.16072916       154135.567     0.999
                                                      2.310    -0.000

   6   2p3/2 -3/2  -2  10     -31.29412302       -25847.042    -0.998
   6   2p3/2 -1/2  -2   3     -31.29400566        -8621.758    -0.332
   6   2p1/2 -1/2   1   5     -31.71690351       -45063.596     0.331
   6   2p3/2  1/2  -2   3     -31.29388836         8609.749     0.334
   6   2p1/2  1/2   1   3     -31.71701862        45075.206    -0.333
   6   2p3/2  3/2  -2   3     -31.29377113        25847.435     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39037493       -21258.224    -1.000
   6   3s1/2  1/2  -1   3      -3.38908659        21257.993     1.000
                                                     -0.231     0.000

   6   3p3/2 -3/2  -2  14      -1.65668496        -2974.643    -1.000
   6   3p3/2 -1/2  -2   4      -1.65625080        -1014.537    -0.309
   6   3p1/2 -1/2   1   5      -1.70410120        -5178.197     0.309
   6   3p3/2  1/2  -2   4      -1.65582438          970.245     0.356
   6   3p1/2  1/2   1   4      -1.70452807         5222.539    -0.356
   6   3p3/2  3/2  -2   3      -1.65540531         2974.582     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.095
                                      (S)             2.110
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000920

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05917009     -2023735.276    -0.991
   7   1s1/2  1/2  -1   2    -392.05914271      2023735.442     0.991
                                                      0.167    -0.000

   7   2s1/2 -1/2  -1   7     -43.01299717      -180161.151    -0.998
   7   2s1/2  1/2  -1   3     -43.01190304       180167.037     0.998
                                                      5.886    -0.000

   7   2p3/2 -3/2  -2   9     -35.61723683       -30276.856    -0.998
   7   2p3/2 -1/2  -2   3     -35.61694695       -10106.607    -0.331
   7   2p1/2 -1/2   1   5     -36.13697667       -53001.991     0.330
   7   2p3/2  1/2  -2   3     -35.61665739        10078.365     0.334
   7   2p1/2  1/2   1   3     -36.13726041        53029.225    -0.333
   7   2p3/2  3/2  -2   3     -35.61636814        30277.852     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95350757       -25419.695    -1.000
   7   3s1/2  1/2  -1   3      -3.95066187        25417.995     1.000
                                                     -1.699     0.000

   7   3p3/2 -3/2  -2  14      -2.03465352        -3606.519    -1.000
   7   3p3/2 -1/2  -2   4      -2.03369360        -1251.169    -0.292
   7   3p1/2 -1/2   1   5      -2.09438998        -6285.006     0.292
   7   3p3/2  1/2  -2   4      -2.03276319         1159.126     0.373
   7   3p1/2  1/2   1   4      -2.09532287         6377.430    -0.372
   7   3p3/2  3/2  -2   3      -2.03185973         3606.128     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.331
                                      (S)             4.353
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000764

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22820903     -2312166.988    -0.990
   8   1s1/2  1/2  -1   2    -430.22825594      2312165.095     0.990
                                                     -1.893     0.000

   8   2s1/2 -1/2  -1   7     -48.06345362      -209151.944    -0.998
   8   2s1/2  1/2  -1   3     -48.07475607       209089.007     0.998
                                                    -62.936     0.000

   8   2p3/2 -3/2  -2   9     -40.11986504       -35194.258    -0.998
   8   2p3/2 -1/2  -2   4     -40.12278928       -11595.065    -0.345
   8   2p1/2 -1/2   1   5     -40.75940165       -62016.471     0.344
   8   2p3/2  1/2  -2   3     -40.12573998        11869.874     0.320
   8   2p1/2  1/2   1   3     -40.75651628        61752.453    -0.319
   8   2p3/2  3/2  -2   3     -40.12871789        35183.628     0.998
                                                      0.161     0.000

   8   3s1/2 -1/2  -1  11      -4.48729571       -29950.924    -1.000
   8   3s1/2  1/2  -1   3      -4.51388436        29977.760     1.000
                                                     26.836    -0.000

   8   3p3/2 -3/2  -2  13      -2.37993432        -4286.778    -1.000
   8   3p3/2 -1/2  -2   4      -2.38684228        -1196.391    -0.579
   8   3p1/2 -1/2   1   5      -2.47572267        -7808.235     0.579
   8   3p3/2  1/2  -2   4      -2.39505099         2039.841    -0.004
   8   3p1/2  1/2   1   4      -2.46747528         6958.729     0.004
   8   3p3/2  3/2  -2   3      -2.40579218         4292.842     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -37.825
                                      (S)           -37.993
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002457


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321676695
                  INT       -0.0321676695     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004910708
                  INT       -0.0004910708     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074840
                  INT        0.0000074840     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282104899
                  INT       -0.0282104899     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004516252
                  INT       -0.0004516252     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002456199
                  INT       -0.0002456199     RAT   1.0000000000
 IT   3  charge   DNS       -0.0035139913
                  INT       -0.0035139913     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027416316
                  INT       -0.0027416316     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000823895
                  INT       -0.0000823895     RAT   1.0000000000
 IT   4  charge   DNS        0.0125083330
                  INT        0.0125083330     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016692623
                  INT       -0.0016692623     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000914745
                  INT        0.0000914745     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327512426
                  INT       -0.0327512426     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003266055
                  INT       -0.0003266055     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000111870
                  INT       -0.0000111870     RAT   1.0000000000
 IT   6  charge   DNS       -0.0483893064
                  INT       -0.0483893064     RAT   1.0000000000
 IT   6  spin     DNS       -0.0021047533
                  INT       -0.0021047533     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000881538
                  INT       -0.0000881538     RAT   1.0000000000
 IT   7  charge   DNS       -0.0397157575
                  INT       -0.0397157575     RAT   1.0000000000
 IT   7  spin     DNS       -0.0039750113
                  INT       -0.0039750113     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000386590
                  INT       -0.0000386590     RAT   1.0000000000
 IT   8  charge   DNS       -0.0222086169
                  INT       -0.0222086169     RAT   1.0000000000
 IT   8  spin     DNS        0.0036430140
                  INT        0.0036430140     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003980044
                  INT       -0.0003980044     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0028030416
 <SCF>:     TOTDOSEF    31.3943960609  TOTDOSEFX   31.3943960609

 <CHRDNS>:  TOTNOS       9.0028030416  DQ           0.0028030416
 <CHRDNS>:  TOTDOS      31.3943960609  TOTDOSX     31.3943960609


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00280304 els.
 E_F CORRECTION     -0.00008928
 NEW FERMI ENERGY    0.69912966


  33 E= 0.6991 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1416   1.0510    0.0012  -0.0014  -0.00000  0.00000    -3.76 s      0.13
  p    1.6226   1.5356   -0.0342  -0.0058   0.00113  0.00000     0.03 ns     0.00
  d    1.5485   0.3252    0.0001   0.0011  -0.00415 -0.00006    -0.01 cor    0.13
  f    0.3756   0.0598   -0.0049   0.0005  -0.00099  0.00001   -0.01
 sum   3.6882   2.9716   -0.0378  -0.0056  -0.00401 -0.00004    -3.75 v+c   -3.62
 E_band         1.28700281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1807   0.5633   -0.0020  -0.0015   0.00000  0.00000    -7.57 s      1.30
  p    2.7306   0.6657   -0.1459  -0.0006   0.00135 -0.00006    -0.07 ns    -0.01
  d   16.9435   2.6026   -0.5010  -0.0175   0.02962 -0.00097    -0.15 cor    1.29
  f    0.3883   0.0666   -0.0052   0.0004  -0.00085  0.00002   -0.01
 sum  20.2431   3.8982   -0.6541  -0.0192   0.03012 -0.00101    -7.79 v+c   -6.50
 E_band         2.21415678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   0.6058   -0.0015  -0.0018   0.00000  0.00000    -9.07 s      3.40
  p    2.5544   0.7309   -0.1315  -0.0018   0.00154 -0.00004    -0.03 ns    -0.02
  d   18.1958   3.5907   -0.3582  -0.0452   0.04061 -0.00002     0.15 cor    3.38
  f    0.3740   0.0634   -0.0050   0.0004  -0.00085  0.00002   -0.01
 sum  21.2998   4.9907   -0.4962  -0.0484   0.04129 -0.00004    -8.96 v+c   -5.58
 E_band         2.86403847 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6389   -0.0022   0.0016   0.00000 -0.00000    10.97 s    -29.76
  p    2.4919   0.7721   -0.1369   0.0032   0.00179 -0.00008    -0.13 ns     0.14
  d   17.3218   4.5980   -1.2342   0.1965   0.11857 -0.00211    -1.60 cor  -29.62
  f    0.3605   0.0605   -0.0040   0.0005  -0.00080  0.00002   -0.01
 sum  20.3495   6.0695   -1.3773   0.2018   0.11956 -0.00217     9.24 v+c  -20.38
 E_band         3.49914670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2376   1.0414    0.0046  -0.0014  -0.00000  0.00000    -3.91 s      0.11
  p    1.5589   1.5401   -0.0273  -0.0052   0.00070  0.00001     0.03 ns     0.00
  d    1.9436   0.3656   -0.0531   0.0015  -0.00546 -0.00013    -0.02 cor    0.11
  f    0.3531   0.0623   -0.0128   0.0005  -0.00121  0.00000   -0.01
 sum   4.0931   3.0093   -0.0886  -0.0047  -0.00597 -0.00012    -3.91 v+c   -3.80
 E_band         1.26864225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.5533   -0.0004  -0.0014   0.00000  0.00000    -6.73 s      2.11
  p    2.2092   0.7198   -0.1031  -0.0012   0.00103 -0.00002    -0.01 ns    -0.02
  d   12.4826   2.5922   -0.2848  -0.0247   0.01335 -0.00049    -0.04 cor    2.09
  f    0.3848   0.0684   -0.0137   0.0005  -0.00127  0.00000   -0.01
 sum  15.3015   3.9338   -0.4019  -0.0268   0.01311 -0.00051    -6.78 v+c   -4.69
 E_band         2.16759485 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2265   0.5940    0.0001  -0.0017   0.00000  0.00000    -8.39 s      4.35
  p    2.1055   0.7787   -0.0926  -0.0021   0.00101 -0.00001     0.01 ns    -0.02
  d   17.2359   3.5862   -0.1512  -0.0544   0.01107  0.00015     0.22 cor    4.33
  f    0.3692   0.0654   -0.0133   0.0005  -0.00123  0.00000   -0.01
 sum  19.9372   5.0243   -0.2569  -0.0578   0.01086  0.00014    -8.17 v+c   -3.84
 E_band         2.81128021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6234   -0.0003   0.0026  -0.00000 -0.00000    16.32 s    -37.99
  p    2.0868   0.8120   -0.0991   0.0043   0.00120 -0.00006    -0.12 ns     0.17
  d   21.2861   4.6062    0.1395   0.3154   0.13932 -0.00464    -3.10 cor  -37.83
  f    0.3547   0.0625   -0.0120   0.0006  -0.00117  0.00000   -0.01
 sum  23.9594   6.1041    0.0282   0.3230   0.13936 -0.00469    13.10 v+c  -24.73
 E_band         3.45976833 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3944   9.0000             0.0872           -0.00199
 E_band         4.88836644 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971570421047126     
 <SCF>:   QEL    21.898213809081817     
 <SCF>:   QEL    22.990702258560674     
 <SCF>:   QEL    24.069482238102822     
 <SCF>:   QEL    13.009331931311584     
 <SCF>:   QEL    21.933789407228652     
 <SCF>:   QEL    23.024291844685276     
 <SCF>:   QEL    24.104123198195719     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97157  -0.02843   0.00000    1  -0.00673   0.00472
       2   721  22  21.89821  -0.10179  -0.00000    1  -0.00673   0.00472
       3   721  23  22.99070  -0.00930  -0.00000    1  -0.00673   0.00472
       4   721  24  24.06948   0.06948   0.00000    1  -0.00673   0.00472
       5   721  13  13.00933   0.00933  -0.00000    2   0.00673  -0.00472
       6   721  22  21.93379  -0.06621   0.00000    2   0.00673  -0.00472
       7   721  23  23.02429   0.02429  -0.00000    2   0.00673  -0.00472
       8   721  24  24.10412   0.10412  -0.00000    2   0.00673  -0.00472

     total energy       -3090.30091341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750825
 *******************************************************************************

     rms-error for type  1:  V =  1.5480D-02     B =  1.6128D-04
     rms-error for type  2:  V =  4.1835D-03     B =  1.2356D-03
     rms-error for type  3:  V =  1.7353D-02     B =  2.1579D-03
     rms-error for type  4:  V =  1.2469D-02     B =  1.7005D-02
     rms-error for type  5:  V =  1.2708D-02     B =  5.0962D-04
     rms-error for type  6:  V =  4.7814D-03     B =  1.0840D-03
     rms-error for type  7:  V =  8.0574D-03     B =  2.1193D-03
     rms-error for type  8:  V =  5.8108D-03     B =  1.1876D-02
     iter.  18     average:  V =  1.7353D-02     B =  1.7005D-02

     execution time for last iteration        12.673 sec


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


 *******************************************************************************
  18 ERR 0.174E-01 0.170E-01 EF  0.69913 -0.00009 D  31.394 M   0.0872  -0.0020
     ETOT      -3090.30091341    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388773     2     2    core     -
          Al     1  13   2  s  1/2      -6.748736     2     4    core     -
          Al     1  13   2  p  1/2      -3.992197
          Al     1  13   2  p  3/2      -3.959866     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138615     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694760
          Ti     2  22   2  p  3/2     -31.271740     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372745     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688653
          Ti     2  22   3  p  3/2      -1.640524     6    18    core     -

          V      3  23   1  s  1/2    -392.039115     2     2    core     -
          V      3  23   2  s  1/2     -42.992299     2     4    core     -
          V      3  23   2  p  1/2     -36.116978
          V      3  23   2  p  3/2     -35.596664     6    10    core     -
          V      3  23   3  s  1/2      -3.935537     2    12    core     -
          V      3  23   3  p  1/2      -2.079195
          V      3  23   3  p  3/2      -2.017732     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214037     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056564     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745208
          Cr     4  24   2  p  3/2     -40.111582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490336     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459921
          Cr     4  24   3  p  3/2      -2.383170     6    18    core     -

          Al     5  13   1  s  1/2    -109.407458     2     2    core     -
          Al     5  13   2  s  1/2      -6.762650     2     4    core     -
          Al     5  13   2  p  1/2      -4.006266
          Al     5  13   2  p  3/2      -3.973910     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649741     2     2    core     -
          Ti     6  22   2  s  1/2     -38.160231     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716156
          Ti     6  22   2  p  3/2     -31.293148     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389649     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704234
          Ti     6  22   3  p  3/2      -1.655974     6    18    core     -

          V      7  23   1  s  1/2    -392.057496     2     2    core     -
          V      7  23   2  s  1/2     -43.011498     2     4    core     -
          V      7  23   2  p  1/2     -36.136068
          V      7  23   2  p  3/2     -35.615759     6    10    core     -
          V      7  23   3  s  1/2      -3.951978     2    12    core     -
          V      7  23   3  p  1/2      -2.094740
          V      7  23   3  p  3/2      -2.033174     6    18    core     -

          Cr     8  24   1  s  1/2    -430.225350     2     2    core     -
          Cr     8  24   2  s  1/2     -48.067351     2     4    core     -
          Cr     8  24   2  p  1/2     -40.756017
          Cr     8  24   2  p  3/2     -40.122389     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500522     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469636
          Cr     8  24   3  p  3/2      -2.392827     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38881265      -345271.733    -0.997
   1   1s1/2  1/2  -1   2    -109.38873361       345271.872     0.997
                                                      0.139    -0.000

   1   2s1/2 -1/2  -1  12      -6.74878395       -23340.649    -1.000
   1   2s1/2  1/2  -1   3      -6.74868889        23340.641     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.95992369        -3544.744    -1.000
   1   2p3/2 -1/2  -2   4      -3.95988515        -1185.128    -0.330
   1   2p1/2 -1/2   1   5      -3.99217828        -6003.138     0.330
   1   2p3/2  1/2  -2   3      -3.95984671         1178.076     0.336
   1   2p1/2  1/2   1   3      -3.99221670         6010.175    -0.336
   1   2p3/2  3/2  -2   3      -3.95980836         3544.760     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.132
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63010210     -1761357.084    -0.992
   2   1s1/2  1/2  -1   2    -355.63008703      1761357.070     0.992
                                                     -0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.13876209      -154133.853    -0.999
   2   2s1/2  1/2  -1   3     -38.13846730       154135.386     0.999
                                                      1.532    -0.000

   2   2p3/2 -3/2  -2  10     -31.27185822       -25847.384    -0.998
   2   2p3/2 -1/2  -2   3     -31.27177936        -8619.877    -0.332
   2   2p1/2 -1/2   1   5     -31.69472102       -45066.003     0.331
   2   2p3/2  1/2  -2   3     -31.27170053         8611.806     0.333
   2   2p1/2  1/2   1   3     -31.69479840        45073.809    -0.332
   2   2p3/2  3/2  -2   3     -31.27162172        25847.645     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37317430       -21229.657    -1.000
   2   3s1/2  1/2  -1   3      -3.37231501        21229.494     1.000
                                                     -0.163     0.000

   2   3p3/2 -3/2  -2  14      -1.64095110        -2968.096    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066322        -1004.517    -0.317
   2   3p1/2 -1/2   1   5      -1.68851358        -5174.896     0.317
   2   3p3/2  1/2  -2   3      -1.64037878          974.962     0.349
   2   3p1/2  1/2   1   3      -1.68879834         5204.484    -0.349
   2   3p3/2  3/2  -2   3      -1.64009763         2968.055     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.345
                                      (S)             1.356
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000695

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03912798     -2023734.849    -0.991
   3   1s1/2  1/2  -1   2    -392.03910116      2023734.973     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.99274358      -180160.946    -0.998
   3   2s1/2  1/2  -1   3     -42.99185491       180165.705     0.998
                                                      4.760    -0.000

   3   2p3/2 -3/2  -2   9     -35.59701694       -30276.883    -0.998
   3   2p3/2 -1/2  -2   3     -35.59678119       -10103.939    -0.332
   3   2p1/2 -1/2   1   5     -36.11686317       -53004.434     0.331
   3   2p3/2  1/2  -2   3     -35.59654564        10080.964     0.334
   3   2p1/2  1/2   1   3     -36.11709401        53026.593    -0.333
   3   2p3/2  3/2  -2   3     -35.59631030        30277.689     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93669599       -25397.743    -1.000
   3   3s1/2  1/2  -1   3      -3.93437857        25396.408     1.000
                                                     -1.335     0.000

   3   3p3/2 -3/2  -2  14      -2.01887030        -3601.215    -1.000
   3   3p3/2 -1/2  -2   4      -2.01809215        -1239.895    -0.300
   3   3p1/2 -1/2   1   5      -2.07883353        -6285.618     0.299
   3   3p3/2  1/2  -2   4      -2.01733348         1164.863     0.366
   3   3p1/2  1/2   1   4      -2.07959414         6360.945    -0.365
   3   3p3/2  3/2  -2   3      -2.01659291         3600.912     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.529
                                      (S)             3.548
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000737

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21402805     -2312163.415    -0.990
   4   1s1/2  1/2  -1   2    -430.21404649      2312162.024     0.990
                                                     -1.391     0.000

   4   2s1/2 -1/2  -1   7     -48.05231360      -209141.041    -0.998
   4   2s1/2  1/2  -1   3     -48.06081430       209093.537     0.998
                                                    -47.504     0.000

   4   2p3/2 -3/2  -2   9     -40.10825638       -35192.219    -0.998
   4   2p3/2 -1/2  -2   4     -40.11045851       -11627.761    -0.342
   4   2p1/2 -1/2   1   5     -40.74630699       -61983.569     0.341
   4   2p3/2  1/2  -2   3     -40.11267563        11834.231     0.323
   4   2p1/2  1/2   1   3     -40.74413919        61785.242    -0.322
   4   2p3/2  3/2  -2   3     -40.11490807        35184.198     0.998
                                                      0.121     0.000

   4   3s1/2 -1/2  -1  11      -4.48033530       -29941.821    -1.000
   4   3s1/2  1/2  -1   3      -4.50033697        29962.400     1.000
                                                     20.579    -0.000

   4   3p3/2 -3/2  -2  13      -2.37345216        -4284.360    -1.000
   4   3p3/2 -1/2  -2   4      -2.37893060        -1225.519    -0.528
   4   3p1/2 -1/2   1   5      -2.46417682        -7772.055     0.528
   4   3p3/2  1/2  -2   4      -2.38523026         1850.933     0.084
   4   3p1/2  1/2   1   4      -2.45784745         7141.994    -0.084
   4   3p3/2  3/2  -2   3      -2.39288938         4289.014     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -28.187
                                      (S)           -28.316
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002182

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40749579      -345274.493    -0.997
   5   1s1/2  1/2  -1   2    -109.40742011       345274.609     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76269518       -23350.978    -1.000
   5   2s1/2  1/2  -1   3      -6.76260539        23350.969     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97396463        -3547.212    -1.000
   5   2p3/2 -1/2  -2   4      -3.97392842        -1185.735    -0.330
   5   2p1/2 -1/2   1   5      -4.00624802        -6007.488     0.330
   5   2p3/2  1/2  -2   3      -3.97389230         1179.109     0.336
   5   2p1/2  1/2   1   3      -4.00628413         6014.100    -0.336
   5   2p3/2  3/2  -2   3      -3.97385625         3547.226     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.107
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64974916     -1761355.256    -0.992
   6   1s1/2  1/2  -1   2    -355.64973260      1761355.288     0.992
                                                      0.032    -0.000

   6   2s1/2 -1/2  -1   8     -38.16045526      -154131.878    -0.999
   6   2s1/2  1/2  -1   3     -38.16000738       154134.239     0.999
                                                      2.361    -0.000

   6   2p3/2 -3/2  -2  10     -31.29332706       -25846.726    -0.998
   6   2p3/2 -1/2  -2   3     -31.29320738        -8621.772    -0.332
   6   2p1/2 -1/2   1   5     -31.71609725       -45062.940     0.331
   6   2p3/2  1/2  -2   3     -31.29308777         8609.527     0.334
   6   2p1/2  1/2   1   3     -31.71621463        45074.780    -0.333
   6   2p3/2  3/2  -2   3     -31.29296822        25847.127     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39030678       -21257.349    -1.000
   6   3s1/2  1/2  -1   3      -3.38899186        21257.111     1.000
                                                     -0.238     0.000

   6   3p3/2 -3/2  -2  14      -1.65662733        -2974.487    -1.000
   6   3p3/2 -1/2  -2   4      -1.65618406        -1014.977    -0.309
   6   3p1/2 -1/2   1   5      -1.70402363        -5177.428     0.309
   6   3p3/2  1/2  -2   4      -1.65574886          969.771     0.357
   6   3p1/2  1/2   1   4      -1.70445929         5222.685    -0.357
   6   3p3/2  3/2  -2   3      -1.65532130         2974.424     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.140
                                      (S)             2.156
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000941

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05750996     -2023734.607    -0.991
   7   1s1/2  1/2  -1   2    -392.05748299      2023734.779     0.991
                                                      0.171    -0.000

   7   2s1/2 -1/2  -1   7     -43.01206501      -180159.420    -0.998
   7   2s1/2  1/2  -1   3     -43.01093195       180165.524     0.998
                                                      6.104    -0.000

   7   2p3/2 -3/2  -2   9     -35.61620843       -30276.475    -0.998
   7   2p3/2 -1/2  -2   3     -35.61590838       -10106.984    -0.331
   7   2p1/2 -1/2   1   5     -36.13592119       -53000.883     0.330
   7   2p3/2  1/2  -2   3     -35.61560867        10077.751     0.334
   7   2p1/2  1/2   1   3     -36.13621486        53029.069    -0.333
   7   2p3/2  3/2  -2   3     -35.61530930        30277.508     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95345114       -25418.189    -1.000
   7   3s1/2  1/2  -1   3      -3.95050528        25416.414     1.000
                                                     -1.774     0.000

   7   3p3/2 -3/2  -2  14      -2.03461936        -3606.235    -1.000
   7   3p3/2 -1/2  -2   4      -2.03362479        -1252.902    -0.290
   7   3p1/2 -1/2   1   5      -2.09428747        -6282.654     0.290
   7   3p3/2  1/2  -2   4      -2.03266188         1157.631     0.374
   7   3p1/2  1/2   1   4      -2.09525297         6378.323    -0.374
   7   3p3/2  3/2  -2   3      -2.03172779         3605.827     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.478
                                      (S)             4.501
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000790

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22532883     -2312165.595    -0.990
   8   1s1/2  1/2  -1   2    -430.22537168      2312163.751     0.990
                                                     -1.844     0.000

   8   2s1/2 -1/2  -1   7     -48.06181825      -209148.301    -0.998
   8   2s1/2  1/2  -1   3     -48.07288492       209086.646     0.998
                                                    -61.655     0.000

   8   2p3/2 -3/2  -2   9     -40.11805623       -35193.517    -0.998
   8   2p3/2 -1/2  -2   4     -40.12091956       -11597.625    -0.345
   8   2p1/2 -1/2   1   5     -40.75745582       -62012.712     0.344
   8   2p3/2  1/2  -2   3     -40.12380827        11866.658     0.321
   8   2p1/2  1/2   1   3     -40.75463112        61754.249    -0.320
   8   2p3/2  3/2  -2   3     -40.12672305        35183.104     0.998
                                                      0.158     0.000

   8   3s1/2 -1/2  -1  11      -4.48751367       -29948.087    -1.000
   8   3s1/2  1/2  -1   3      -4.51353077        29974.511     1.000
                                                     26.425    -0.000

   8   3p3/2 -3/2  -2  13      -2.38017950        -4286.266    -1.000
   8   3p3/2 -1/2  -2   4      -2.38696895        -1198.275    -0.575
   8   3p1/2 -1/2   1   5      -2.47551518        -7805.127     0.575
   8   3p3/2  1/2  -2   4      -2.39501583         2022.440     0.003
   8   3p1/2  1/2   1   4      -2.46743023         6974.999    -0.003
   8   3p3/2  3/2  -2   3      -2.40547684         4292.236     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -36.911
                                      (S)           -37.075
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002401


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321515649
                  INT       -0.0321515649     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004713933
                  INT       -0.0004713933     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000071523
                  INT        0.0000071523     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282910312
                  INT       -0.0282910312     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004737105
                  INT       -0.0004737105     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002363774
                  INT       -0.0002363774     RAT   1.0000000000
 IT   3  charge   DNS       -0.0035304598
                  INT       -0.0035304598     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027287061
                  INT       -0.0027287061     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000765667
                  INT       -0.0000765667     RAT   1.0000000000
 IT   4  charge   DNS        0.0126062469
                  INT        0.0126062469     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016599102
                  INT       -0.0016599102     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000879430
                  INT        0.0000879430     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327430250
                  INT       -0.0327430250     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003161469
                  INT       -0.0003161469     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000108074
                  INT       -0.0000108074     RAT   1.0000000000
 IT   6  charge   DNS       -0.0483688646
                  INT       -0.0483688646     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020369707
                  INT       -0.0020369707     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000838343
                  INT       -0.0000838343     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396784874
                  INT       -0.0396784874     RAT   1.0000000000
 IT   7  spin     DNS       -0.0038390922
                  INT       -0.0038390922     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000354422
                  INT       -0.0000354422     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221447752
                  INT       -0.0221447752     RAT   1.0000000000
 IT   8  spin     DNS        0.0036843209
                  INT        0.0036843209     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003888309
                  INT       -0.0003888309     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003391455
 <SCF>:     TOTDOSEF    31.4086427842  TOTDOSEFX   31.4086427842

 <CHRDNS>:  TOTNOS       9.0003391455  DQ           0.0003391455
 <CHRDNS>:  TOTDOS      31.4086427842  TOTDOSX     31.4086427842


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00033915 els.
 E_F CORRECTION     -0.00001080
 NEW FERMI ENERGY    0.69911886


  33 E= 0.6991 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1417   1.0512    0.0012  -0.0013  -0.00000  0.00000    -3.62 s      0.13
  p    1.6250   1.5357   -0.0318  -0.0056   0.00110  0.00000     0.03 ns     0.00
  d    1.5480   0.3251    0.0005   0.0011  -0.00402 -0.00006    -0.01 cor    0.13
  f    0.3756   0.0598   -0.0046   0.0005  -0.00096  0.00001   -0.01
 sum   3.6902   2.9718   -0.0347  -0.0054  -0.00388 -0.00004    -3.61 v+c   -3.48
 E_band         1.28704043 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1809   0.5633   -0.0018  -0.0015   0.00000  0.00000    -7.35 s      1.36
  p    2.7350   0.6657   -0.1394  -0.0007   0.00131 -0.00006    -0.06 ns    -0.01
  d   16.9582   2.6026   -0.4892  -0.0176   0.02901 -0.00092    -0.14 cor    1.35
  f    0.3884   0.0666   -0.0048   0.0004  -0.00083  0.00002   -0.01
 sum  20.2625   3.8982   -0.6353  -0.0193   0.02949 -0.00096    -7.56 v+c   -6.21
 E_band         2.21411035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   0.6058   -0.0013  -0.0018   0.00000  0.00000    -8.90 s      3.55
  p    2.5584   0.7310   -0.1253  -0.0019   0.00149 -0.00004    -0.03 ns    -0.02
  d   18.2175   3.5907   -0.3406  -0.0455   0.03883  0.00002     0.16 cor    3.53
  f    0.3740   0.0634   -0.0047   0.0004  -0.00083  0.00002   -0.01
 sum  21.3258   4.9909   -0.4719  -0.0488   0.03949 -0.00000    -8.77 v+c   -5.25
 E_band         2.86400365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6389   -0.0020   0.0015   0.00000 -0.00000    10.33 s    -28.32
  p    2.4960   0.7722   -0.1304   0.0030   0.00173 -0.00008    -0.12 ns     0.13
  d   17.3321   4.5983   -1.1768   0.1868   0.11367 -0.00200    -1.52 cor  -28.19
  f    0.3605   0.0605   -0.0038   0.0005  -0.00078  0.00002   -0.01
 sum  20.3641   6.0699   -1.3130   0.1918   0.11461 -0.00207     8.69 v+c  -19.50
 E_band         3.49937265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2376   1.0414    0.0045  -0.0014  -0.00000  0.00000    -3.70 s      0.11
  p    1.5609   1.5400   -0.0253  -0.0050   0.00067  0.00001     0.02 ns     0.00
  d    1.9444   0.3656   -0.0510   0.0014  -0.00521 -0.00013    -0.01 cor    0.11
  f    0.3533   0.0623   -0.0122   0.0004  -0.00116  0.00000   -0.01
 sum   4.0962   3.0092   -0.0840  -0.0046  -0.00570 -0.00012    -3.70 v+c   -3.59
 E_band         1.26859063 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2251   0.5532   -0.0002  -0.0013   0.00000  0.00000    -6.52 s      2.16
  p    2.2123   0.7198   -0.0978  -0.0012   0.00099 -0.00002    -0.01 ns    -0.02
  d   12.4845   2.5917   -0.2672  -0.0243   0.01270 -0.00046    -0.03 cor    2.14
  f    0.3851   0.0684   -0.0131   0.0004  -0.00122 -0.00000   -0.01
 sum  15.3069   3.9332   -0.3783  -0.0264   0.01247 -0.00048    -6.57 v+c   -4.43
 E_band         2.16723131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2266   0.5940    0.0003  -0.0017  -0.00000  0.00000    -8.22 s      4.50
  p    2.1084   0.7788   -0.0877  -0.0022   0.00096 -0.00001     0.01 ns    -0.02
  d   17.2346   3.5858   -0.1377  -0.0541   0.01026  0.00018     0.23 cor    4.48
  f    0.3695   0.0654   -0.0127   0.0004  -0.00118  0.00000   -0.01
 sum  19.9391   5.0240   -0.2378  -0.0576   0.01004  0.00017    -7.99 v+c   -3.51
 E_band         2.81097196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6991 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   0.6234   -0.0001   0.0026  -0.00000 -0.00000    16.01 s    -37.07
  p    2.0898   0.8121   -0.0941   0.0042   0.00115 -0.00006    -0.11 ns     0.16
  d   21.2772   4.6065    0.1406   0.3093   0.13627 -0.00453    -3.03 cor  -36.91
  f    0.3550   0.0625   -0.0115   0.0006  -0.00112  0.00000   -0.01
 sum  23.9538   6.1044    0.0349   0.3166   0.13630 -0.00459    12.86 v+c  -24.05
 E_band         3.45987580 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.4086   9.0000             0.0832           -0.00190
 E_band         4.88822210 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971784844264722     
 <SCF>:   QEL    21.898217338075874     
 <SCF>:   QEL    22.990856533981358     
 <SCF>:   QEL    24.069930079188207     
 <SCF>:   QEL    13.009203114560968     
 <SCF>:   QEL    21.933241664855057     
 <SCF>:   QEL    23.023986218505399     
 <SCF>:   QEL    24.104424124084826     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97178  -0.02822  -0.00000    1  -0.00650   0.00455
       2   721  22  21.89822  -0.10178  -0.00000    1  -0.00650   0.00455
       3   721  23  22.99086  -0.00914   0.00000    1  -0.00650   0.00455
       4   721  24  24.06993   0.06993  -0.00000    1  -0.00650   0.00455
       5   721  13  13.00920   0.00920  -0.00000    2   0.00650  -0.00455
       6   721  22  21.93324  -0.06676  -0.00000    2   0.00650  -0.00455
       7   721  23  23.02399   0.02399  -0.00000    2   0.00650  -0.00455
       8   721  24  24.10442   0.10442   0.00000    2   0.00650  -0.00455

     total energy       -3090.30092934

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750837
 *******************************************************************************

     rms-error for type  1:  V =  1.3279D-02     B =  1.8156D-04
     rms-error for type  2:  V =  5.3111D-03     B =  1.1248D-03
     rms-error for type  3:  V =  1.6073D-02     B =  1.9294D-03
     rms-error for type  4:  V =  8.7379D-03     B =  1.5985D-02
     rms-error for type  5:  V =  1.0706D-02     B =  5.1667D-04
     rms-error for type  6:  V =  2.7098D-03     B =  8.8438D-04
     rms-error for type  7:  V =  7.9458D-03     B =  1.7736D-03
     rms-error for type  8:  V =  8.2433D-03     B =  1.1095D-02
     iter.  19     average:  V =  1.6073D-02     B =  1.5985D-02

     execution time for last iteration        11.919 sec


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


 *******************************************************************************
  19 ERR 0.161E-01 0.160E-01 EF  0.69912 -0.00001 D  31.409 M   0.0832  -0.0019
     ETOT      -3090.30092934    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388658     2     2    core     -
          Al     1  13   2  s  1/2      -6.749848     2     4    core     -
          Al     1  13   2  p  1/2      -3.993179
          Al     1  13   2  p  3/2      -3.960849     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627741     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137403     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693397
          Ti     2  22   2  p  3/2     -31.270387     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372710     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688638
          Ti     2  22   3  p  3/2      -1.640515     6    18    core     -

          V      3  23   1  s  1/2    -392.036189     2     2    core     -
          V      3  23   2  s  1/2     -42.990607     2     4    core     -
          V      3  23   2  p  1/2     -36.115113
          V      3  23   2  p  3/2     -35.594811     6    10    core     -
          V      3  23   3  s  1/2      -3.935423     2    12    core     -
          V      3  23   3  p  1/2      -2.079119
          V      3  23   3  p  3/2      -2.017666     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209333     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053647     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742034
          Cr     4  24   2  p  3/2     -40.108428     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490250     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459878
          Cr     4  24   3  p  3/2      -2.383145     6    18    core     -

          Al     5  13   1  s  1/2    -109.407750     2     2    core     -
          Al     5  13   2  s  1/2      -6.764019     2     4    core     -
          Al     5  13   2  p  1/2      -4.007513
          Al     5  13   2  p  3/2      -3.975159     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647833     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159316     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715109
          Ti     6  22   2  p  3/2     -31.292109     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389668     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704258
          Ti     6  22   3  p  3/2      -1.656002     6    18    core     -

          V      7  23   1  s  1/2    -392.055227     2     2    core     -
          V      7  23   2  s  1/2     -43.010259     2     4    core     -
          V      7  23   2  p  1/2     -36.134683
          V      7  23   2  p  3/2     -35.614385     6    10    core     -
          V      7  23   3  s  1/2      -3.951943     2    12    core     -
          V      7  23   3  p  1/2      -2.094725
          V      7  23   3  p  3/2      -2.033166     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221341     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064936     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753373
          Cr     8  24   2  p  3/2     -40.119763     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500525     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469665
          Cr     8  24   3  p  3/2      -2.392870     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38869696      -345271.521    -0.997
   1   1s1/2  1/2  -1   2    -109.38861901       345271.660     0.997
                                                      0.139    -0.000

   1   2s1/2 -1/2  -1  12      -6.74989503       -23339.843    -1.000
   1   2s1/2  1/2  -1   3      -6.74980134        23339.836     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96090639        -3544.535    -1.000
   1   2p3/2 -1/2  -2   4      -3.96086836        -1185.011    -0.330
   1   2p1/2 -1/2   1   5      -3.99315975        -6002.827     0.330
   1   2p3/2  1/2  -2   3      -3.96083043         1178.052     0.336
   1   2p1/2  1/2   1   3      -3.99319766         6009.771    -0.336
   1   2p3/2  3/2  -2   3      -3.96079258         3544.550     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62774881     -1761355.974    -0.992
   2   1s1/2  1/2  -1   2    -355.62773408      1761355.964     0.992
                                                     -0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.13755894      -154131.413    -0.999
   2   2s1/2  1/2  -1   3     -38.13724656       154133.044     0.999
                                                      1.631    -0.000

   2   2p3/2 -3/2  -2  10     -31.27051202       -25846.831    -0.998
   2   2p3/2 -1/2  -2   3     -31.27042854        -8619.932    -0.332
   2   2p1/2 -1/2   1   5     -31.69335572       -45064.833     0.331
   2   2p3/2  1/2  -2   3     -31.27034509         8611.389     0.333
   2   2p1/2  1/2   1   3     -31.69343762        45073.095    -0.332
   2   2p3/2  3/2  -2   3     -31.27026167        25847.109     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37316572       -21227.939    -1.000
   2   3s1/2  1/2  -1   3      -3.37225350        21227.769     1.000
                                                     -0.171     0.000

   2   3p3/2 -3/2  -2  14      -1.64096802        -2967.782    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066218        -1005.371    -0.316
   2   3p1/2 -1/2   1   5      -1.68849052        -5173.383     0.316
   2   3p3/2  1/2  -2   3      -1.64036020          973.994     0.350
   2   3p1/2  1/2   1   3      -1.68879282         5204.796    -0.350
   2   3p3/2  3/2  -2   3      -1.64006195         2967.739     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.439
                                      (S)             1.450
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000741

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03620236     -2023733.655    -0.991
   3   1s1/2  1/2  -1   2    -392.03617610      2023733.787     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.99108444      -180157.852    -0.998
   3   2s1/2  1/2  -1   3     -42.99012993       180162.979     0.998
                                                      5.127    -0.000

   3   2p3/2 -3/2  -2   9     -35.59518993       -30276.210    -0.998
   3   2p3/2 -1/2  -2   3     -35.59493696       -10104.566    -0.331
   3   2p1/2 -1/2   1   5     -36.11498978       -53002.511     0.330
   3   2p3/2  1/2  -2   3     -35.59468423        10079.916     0.334
   3   2p1/2  1/2   1   3     -36.11523744        53026.282    -0.333
   3   2p3/2  3/2  -2   3     -35.59443174        30277.078     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93666689       -25394.844    -1.000
   3   3s1/2  1/2  -1   3      -3.93417903        25393.389     1.000
                                                     -1.454     0.000

   3   3p3/2 -3/2  -2  14      -2.01888797        -3600.662    -1.000
   3   3p3/2 -1/2  -2   4      -2.01805138        -1242.762    -0.297
   3   3p1/2 -1/2   1   5      -2.07873295        -6281.555     0.297
   3   3p3/2  1/2  -2   4      -2.01723729         1162.233     0.368
   3   3p1/2  1/2   1   4      -2.07954916         6362.406    -0.368
   3   3p3/2  3/2  -2   3      -2.01644398         3600.331     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      3.785
                                      (S)             3.805
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000787

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20932811     -2312161.188    -0.990
   4   1s1/2  1/2  -1   2    -430.20933832      2312159.934     0.990
                                                     -1.254     0.000

   4   2s1/2 -1/2  -1   7     -48.04976190      -209134.175    -0.998
   4   2s1/2  1/2  -1   3     -48.05753317       209090.682     0.998
                                                    -43.492     0.000

   4   2p3/2 -3/2  -2   9     -40.10538952       -35190.864    -0.998
   4   2p3/2 -1/2  -2   4     -40.10740295       -11636.063    -0.341
   4   2p1/2 -1/2   1   5     -40.74303722       -61973.510     0.340
   4   2p3/2  1/2  -2   3     -40.10942890        11824.726     0.324
   4   2p1/2  1/2   1   3     -40.74105643        61792.300    -0.323
   4   2p3/2  3/2  -2   3     -40.11146763        35183.520     0.998
                                                      0.111     0.000

   4   3s1/2 -1/2  -1  11      -4.48112046       -29937.294    -1.000
   4   3s1/2  1/2  -1   3      -4.49937922        29956.369     1.000
                                                     19.075    -0.000

   4   3p3/2 -3/2  -2  13      -2.37427802        -4283.552    -1.000
   4   3p3/2 -1/2  -2   4      -2.37934916        -1235.801    -0.514
   4   3p1/2 -1/2   1   5      -2.46368870        -7759.545     0.514
   4   3p3/2  1/2  -2   4      -2.38512371         1804.485     0.107
   4   3p1/2  1/2   1   4      -2.45788665         7186.552    -0.107
   4   3p3/2  3/2  -2   3      -2.39201314         4287.866     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -25.554
                                      (S)           -25.671
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001984

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40778669      -345274.391    -0.997
   5   1s1/2  1/2  -1   2    -109.40771272       345274.507     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76406325       -23350.352    -1.000
   5   2s1/2  1/2  -1   3      -6.76397538        23350.345     1.000
                                                     -0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97521231        -3547.047    -1.000
   5   2p3/2 -1/2  -2   4      -3.97517683        -1185.613    -0.330
   5   2p1/2 -1/2   1   5      -4.00749535        -6007.272     0.330
   5   2p3/2  1/2  -2   3      -3.97514142         1179.120     0.336
   5   2p1/2  1/2   1   3      -4.00753073         6013.752    -0.336
   5   2p3/2  3/2  -2   3      -3.97510610         3547.061     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64784127     -1761354.356    -0.992
   6   1s1/2  1/2  -1   2    -355.64782537      1761354.390     0.992
                                                      0.034    -0.000

   6   2s1/2 -1/2  -1   8     -38.15954667      -154129.830    -0.999
   6   2s1/2  1/2  -1   3     -38.15908628       154132.264     0.999
                                                      2.434    -0.000

   6   2p3/2 -3/2  -2  10     -31.29229353       -25846.253    -0.998
   6   2p3/2 -1/2  -2   3     -31.29217061        -8621.783    -0.332
   6   2p1/2 -1/2   1   5     -31.71504877       -45061.973     0.331
   6   2p3/2  1/2  -2   3     -31.29204776         8609.206     0.334
   6   2p1/2  1/2   1   3     -31.71516932        45074.130    -0.333
   6   2p3/2  3/2  -2   3     -31.29192499        25846.667     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39034382       -21256.145    -1.000
   6   3s1/2  1/2  -1   3      -3.38899128        21255.898     1.000
                                                     -0.247     0.000

   6   3p3/2 -3/2  -2  14      -1.65667392        -2974.284    -1.000
   6   3p3/2 -1/2  -2   4      -1.65621772        -1015.608    -0.308
   6   3p1/2 -1/2   1   5      -1.70404226        -5176.366     0.308
   6   3p3/2  1/2  -2   4      -1.65577008          969.107     0.358
   6   3p1/2  1/2   1   4      -1.70449038         5222.920    -0.357
   6   3p3/2  3/2  -2   3      -1.65533051         2974.219     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.206
                                      (S)             2.222
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000972

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05523957     -2023733.675    -0.991
   7   1s1/2  1/2  -1   2    -392.05521352      2023733.854     0.991
                                                      0.179    -0.000

   7   2s1/2 -1/2  -1   7     -43.01085731      -180156.903    -0.998
   7   2s1/2  1/2  -1   3     -43.00966032       180163.368     0.998
                                                      6.464    -0.000

   7   2p3/2 -3/2  -2   9     -35.61485915       -30275.918    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454243       -10107.623    -0.331
   7   2p1/2 -1/2   1   5     -36.13452881       -52999.185     0.330
   7   2p3/2  1/2  -2   3     -35.61422608        10076.769     0.334
   7   2p1/2  1/2   1   3     -36.13483876        53028.931    -0.333
   7   2p3/2  3/2  -2   3     -35.61391011        30277.012     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95349779       -25416.129    -1.000
   7   3s1/2  1/2  -1   3      -3.95038730        25414.229     1.000
                                                     -1.900     0.000

   7   3p3/2 -3/2  -2  14      -2.03469205        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03364038        -1255.795    -0.288
   7   3p1/2 -1/2   1   5      -2.09424956        -6278.926     0.288
   7   3p3/2  1/2  -2   4      -2.03262409         1155.220     0.376
   7   3p1/2  1/2   1   4      -2.09526863         6379.928    -0.376
   7   3p3/2  3/2  -2   3      -2.03163982         3605.421     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.719
                                      (S)             4.743
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000831

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22132272     -2312163.638    -0.990
   8   1s1/2  1/2  -1   2    -430.22135891      2312161.883     0.990
                                                     -1.754     0.000

   8   2s1/2 -1/2  -1   7     -48.05962335      -209142.848    -0.998
   8   2s1/2  1/2  -1   3     -48.07024867       209083.599     0.998
                                                    -59.249     0.000

   8   2p3/2 -3/2  -2   9     -40.11560390       -35192.417    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835330       -11602.514    -0.344
   8   2p1/2 -1/2   1   5     -40.75475306       -62006.175     0.343
   8   2p3/2  1/2  -2   3     -40.12112608        11860.746     0.321
   8   2p1/2  1/2   1   3     -40.75204179        61758.099    -0.320
   8   2p3/2  3/2  -2   3     -40.12392287        35182.411     0.998
                                                      0.151     0.000

   8   3s1/2 -1/2  -1  11      -4.48804929       -29944.230    -1.000
   8   3s1/2  1/2  -1   3      -4.51300204        29969.846     1.000
                                                     25.617    -0.000

   8   3p3/2 -3/2  -2  13      -2.38074371        -4285.592    -1.000
   8   3p3/2 -1/2  -2   4      -2.38730967        -1202.138    -0.567
   8   3p1/2 -1/2   1   5      -2.47524540        -7799.556     0.567
   8   3p3/2  1/2  -2   4      -2.39505299         1990.543     0.018
   8   3p1/2  1/2   1   4      -2.46746520         7005.369    -0.018
   8   3p3/2  3/2  -2   3      -2.40499836         4291.379     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -35.231
                                      (S)           -35.387
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002298


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321551354
                  INT       -0.0321551354     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004378286
                  INT       -0.0004378286     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000064916
                  INT        0.0000064916     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282025843
                  INT       -0.0282025843     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005321932
                  INT       -0.0005321932     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002188352
                  INT       -0.0002188352     RAT   1.0000000000
 IT   3  charge   DNS       -0.0034625894
                  INT       -0.0034625894     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027233973
                  INT       -0.0027233973     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000640453
                  INT       -0.0000640453     RAT   1.0000000000
 IT   4  charge   DNS        0.0126975396
                  INT        0.0126975396     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017005870
                  INT       -0.0017005870     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000838934
                  INT        0.0000838934     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327431024
                  INT       -0.0327431024     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002999190
                  INT       -0.0002999190     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000103547
                  INT       -0.0000103547     RAT   1.0000000000
 IT   6  charge   DNS       -0.0483424875
                  INT       -0.0483424875     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019299172
                  INT       -0.0019299172     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000756216
                  INT       -0.0000756216     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396761965
                  INT       -0.0396761965     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036001425
                  INT       -0.0036001425     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000298350
                  INT       -0.0000298350     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221559895
                  INT       -0.0221559895     RAT   1.0000000000
 IT   8  spin     DNS        0.0037415913
                  INT        0.0037415913     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003729977
                  INT       -0.0003729977     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0025337643
 <SCF>:     TOTDOSEF    31.3686602833  TOTDOSEFX   31.3686602833

 <CHRDNS>:  TOTNOS       9.0025337643  DQ           0.0025337643
 <CHRDNS>:  TOTDOS      31.3686602833  TOTDOSX     31.3686602833


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00253376 els.
 E_F CORRECTION     -0.00008077
 NEW FERMI ENERGY    0.69903808


  33 E= 0.6990 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1416   1.0512    0.0013  -0.0012  -0.00000  0.00000    -3.35 s      0.13
  p    1.6232   1.5356   -0.0272  -0.0053   0.00104  0.00000     0.03 ns     0.00
  d    1.5471   0.3251    0.0015   0.0010  -0.00380 -0.00005    -0.01 cor    0.13
  f    0.3752   0.0597   -0.0040   0.0004  -0.00091  0.00001   -0.01
 sum   3.6871   2.9716   -0.0284  -0.0051  -0.00368 -0.00004    -3.34 v+c   -3.21
 E_band         1.28681028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1807   0.5633   -0.0015  -0.0014   0.00000  0.00000    -6.95 s      1.45
  p    2.7320   0.6657   -0.1275  -0.0008   0.00125 -0.00005    -0.06 ns    -0.01
  d   16.9539   2.6025   -0.4708  -0.0176   0.02853 -0.00085    -0.12 cor    1.44
  f    0.3881   0.0666   -0.0042   0.0004  -0.00080  0.00002   -0.01
 sum  20.2546   3.8982   -0.6040  -0.0194   0.02897 -0.00088    -7.13 v+c   -5.69
 E_band         2.21378854 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   0.6059   -0.0010  -0.0017   0.00000  0.00000    -8.58 s      3.81
  p    2.5547   0.7311   -0.1138  -0.0020   0.00141 -0.00004    -0.02 ns    -0.02
  d   18.1946   3.5908   -0.3090  -0.0462   0.03585  0.00009     0.18 cor    3.78
  f    0.3738   0.0634   -0.0041   0.0004  -0.00080  0.00002   -0.01
 sum  21.2987   4.9913   -0.4279  -0.0494   0.03647  0.00007    -8.43 v+c   -4.64
 E_band         2.86378177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6390   -0.0016   0.0013   0.00000 -0.00000     9.17 s    -25.67
  p    2.4924   0.7722   -0.1183   0.0025   0.00163 -0.00007    -0.11 ns     0.12
  d   17.2909   4.5990   -1.0639   0.1690   0.10426 -0.00182    -1.38 cor  -25.55
  f    0.3602   0.0605   -0.0032   0.0005  -0.00075  0.00002   -0.01
 sum  20.3189   6.0707   -1.1870   0.1733   0.10514 -0.00188     7.68 v+c  -17.87
 E_band         3.49947398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2374   1.0415    0.0045  -0.0012  -0.00000  0.00000    -3.33 s      0.11
  p    1.5589   1.5400   -0.0213  -0.0047   0.00061  0.00001     0.02 ns     0.00
  d    1.9442   0.3655   -0.0473   0.0011  -0.00474 -0.00012    -0.01 cor    0.11
  f    0.3530   0.0623   -0.0112   0.0004  -0.00107  0.00000   -0.01
 sum   4.0935   3.0094   -0.0754  -0.0044  -0.00520 -0.00011    -3.32 v+c   -3.21
 E_band         1.26845129 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2248   0.5532    0.0001  -0.0013  -0.00000  0.00000    -6.14 s      2.22
  p    2.2091   0.7198   -0.0881  -0.0013   0.00090 -0.00002    -0.01 ns    -0.02
  d   12.4725   2.5915   -0.2327  -0.0234   0.01156 -0.00040    -0.02 cor    2.21
  f    0.3847   0.0685   -0.0120   0.0004  -0.00112 -0.00000   -0.01
 sum  15.2911   3.9329   -0.3327  -0.0256   0.01134 -0.00042    -6.18 v+c   -3.97
 E_band         2.16678030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2263   0.5940    0.0006  -0.0016  -0.00000  0.00000    -7.90 s      4.74
  p    2.1049   0.7789   -0.0785  -0.0022   0.00088 -0.00001     0.01 ns    -0.02
  d   17.2152   3.5856   -0.1083  -0.0535   0.00875  0.00024     0.24 cor    4.72
  f    0.3692   0.0654   -0.0116   0.0003  -0.00109 -0.00000   -0.00
 sum  19.9157   5.0238   -0.1978  -0.0570   0.00854  0.00023    -7.65 v+c   -2.94
 E_band         2.81045481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6990 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2316   0.6233    0.0002   0.0025  -0.00000 -0.00000    15.45 s    -35.39
  p    2.0867   0.8119   -0.0848   0.0039   0.00106 -0.00006    -0.11 ns     0.16
  d   21.2513   4.6064    0.1526   0.2980   0.13087 -0.00434    -2.91 cor  -35.23
  f    0.3547   0.0625   -0.0105   0.0005  -0.00103  0.00000   -0.00
 sum  23.9243   6.1042    0.0575   0.3048   0.13089 -0.00439    12.43 v+c  -22.80
 E_band         3.45942225 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3687   9.0000             0.0760           -0.00174
 E_band         4.88763216 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971609372330143     
 <SCF>:   QEL    21.898154277855653     
 <SCF>:   QEL    22.991279041748459     
 <SCF>:   QEL    24.070689656961605     
 <SCF>:   QEL    13.009400506097347     
 <SCF>:   QEL    21.932904252454666     
 <SCF>:   QEL    23.023827574003711     
 <SCF>:   QEL    24.104159077740817     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97161  -0.02839  -0.00000    1  -0.00628   0.00440
       2   721  22  21.89815  -0.10185  -0.00000    1  -0.00628   0.00440
       3   721  23  22.99128  -0.00872   0.00000    1  -0.00628   0.00440
       4   721  24  24.07069   0.07069   0.00000    1  -0.00628   0.00440
       5   721  13  13.00940   0.00940   0.00000    2   0.00628  -0.00440
       6   721  22  21.93290  -0.06710  -0.00000    2   0.00628  -0.00440
       7   721  23  23.02383   0.02383  -0.00000    2   0.00628  -0.00440
       8   721  24  24.10416   0.10416  -0.00000    2   0.00628  -0.00440

     total energy       -3090.30095524

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750837
 *******************************************************************************

     rms-error for type  1:  V =  7.1623D-03     B =  2.9006D-04
     rms-error for type  2:  V =  5.8350D-03     B =  9.1321D-04
     rms-error for type  3:  V =  9.6639D-03     B =  1.5124D-03
     rms-error for type  4:  V =  2.8391D-03     B =  1.4176D-02
     rms-error for type  5:  V =  9.5891D-03     B =  5.3951D-04
     rms-error for type  6:  V =  2.5256D-03     B =  5.7421D-04
     rms-error for type  7:  V =  5.6920D-03     B =  1.1622D-03
     rms-error for type  8:  V =  5.8223D-03     B =  9.7149D-03
     iter.  20     average:  V =  9.6639D-03     B =  1.4176D-02

     execution time for last iteration        11.921 sec


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


 *******************************************************************************
  20 ERR 0.966E-02 0.142E-01 EF  0.69904 -0.00008 D  31.369 M   0.0760  -0.0017
     ETOT      -3090.30095524    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389072     2     2    core     -
          Al     1  13   2  s  1/2      -6.752171     2     4    core     -
          Al     1  13   2  p  1/2      -3.995294
          Al     1  13   2  p  3/2      -3.962968     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624571     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136071     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691825
          Ti     2  22   2  p  3/2     -31.268831     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372984     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688915
          Ti     2  22   3  p  3/2      -1.640797     6    18    core     -

          V      3  23   1  s  1/2    -392.032021     2     2    core     -
          V      3  23   2  s  1/2     -42.988465     2     4    core     -
          V      3  23   2  p  1/2     -36.112692
          V      3  23   2  p  3/2     -35.592409     6    10    core     -
          V      3  23   3  s  1/2      -3.935535     2    12    core     -
          V      3  23   3  p  1/2      -2.079266
          V      3  23   3  p  3/2      -2.017824     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201762     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049215     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737157
          Cr     4  24   2  p  3/2     -40.103586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490351     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460029
          Cr     4  24   3  p  3/2      -2.383322     6    18    core     -

          Al     5  13   1  s  1/2    -109.408238     2     2    core     -
          Al     5  13   2  s  1/2      -6.766294     2     4    core     -
          Al     5  13   2  p  1/2      -4.009587
          Al     5  13   2  p  3/2      -3.977236     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645165     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158285     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713863
          Ti     6  22   2  p  3/2     -31.290877     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389975     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704556
          Ti     6  22   3  p  3/2      -1.656303     6    18    core     -

          V      7  23   1  s  1/2    -392.051890     2     2    core     -
          V      7  23   2  s  1/2     -43.008653     2     4    core     -
          V      7  23   2  p  1/2     -36.132838
          V      7  23   2  p  3/2     -35.612556     6    10    core     -
          V      7  23   3  s  1/2      -3.952131     2    12    core     -
          V      7  23   3  p  1/2      -2.094930
          V      7  23   3  p  3/2      -2.033379     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214722     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061162     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749198
          Cr     8  24   2  p  3/2     -40.115618     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500744     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469913
          Cr     8  24   3  p  3/2      -2.393140     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38910984      -345271.218    -0.997
   1   1s1/2  1/2  -1   2    -109.38903326       345271.356     0.997
                                                      0.138    -0.000

   1   2s1/2 -1/2  -1  12      -6.75221699       -23338.726    -1.000
   1   2s1/2  1/2  -1   3      -6.75212504        23338.721     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96302362        -3544.239    -1.000
   1   2p3/2 -1/2  -2   4      -3.96298623        -1184.854    -0.330
   1   2p1/2 -1/2   1   5      -3.99527502        -6002.378     0.330
   1   2p3/2  1/2  -2   3      -3.96294892         1178.011     0.336
   1   2p1/2  1/2   1   3      -3.99531230         6009.206    -0.336
   1   2p3/2  3/2  -2   3      -3.96291171         3544.254     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (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    -355.62457795     -1761354.145    -0.992
   2   1s1/2  1/2  -1   2    -355.62456374      1761354.139     0.992
                                                     -0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13624069      -154127.653    -0.999
   2   2s1/2  1/2  -1   3     -38.13590031       154129.440     0.999
                                                      1.788    -0.000

   2   2p3/2 -3/2  -2  10     -31.26896680       -25845.965    -0.998
   2   2p3/2 -1/2  -2   3     -31.26887597        -8620.024    -0.332
   2   2p1/2 -1/2   1   5     -31.69178032       -45062.993     0.331
   2   2p3/2  1/2  -2   3     -31.26878518         8610.730     0.333
   2   2p1/2  1/2   1   3     -31.69186942        45071.979    -0.332
   2   2p3/2  3/2  -2   3     -31.26869442        25846.270     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37348256       -21226.132    -1.000
   2   3s1/2  1/2  -1   3      -3.37248623        21225.949     1.000
                                                     -0.183     0.000

   2   3p3/2 -3/2  -2  14      -1.64129227        -2967.488    -1.000
   2   3p3/2 -1/2  -2   4      -1.64095782        -1006.804    -0.315
   2   3p1/2 -1/2   1   5      -1.68875469        -5171.323     0.315
   2   3p3/2  1/2  -2   3      -1.64062799          972.530     0.351
   2   3p1/2  1/2   1   3      -1.68908488         5205.635    -0.351
   2   3p3/2  3/2  -2   3      -1.64030258         2967.441     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.587
                                      (S)             1.599
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000814

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03203376     -2023731.630    -0.991
   3   1s1/2  1/2  -1   2    -392.03200828      2023731.776     0.991
                                                      0.146    -0.000

   3   2s1/2 -1/2  -1   7     -42.98899425      -180152.992    -0.998
   3   2s1/2  1/2  -1   3     -42.98793556       180158.701     0.998
                                                      5.709    -0.000

   3   2p3/2 -3/2  -2   9     -35.59282906       -30275.135    -0.998
   3   2p3/2 -1/2  -2   3     -35.59254883       -10105.557    -0.331
   3   2p1/2 -1/2   1   5     -36.11255529       -52999.449     0.330
   3   2p3/2  1/2  -2   3     -35.59226890        10078.254     0.334
   3   2p1/2  1/2   1   3     -36.11282957        53025.773    -0.333
   3   2p3/2  3/2  -2   3     -35.59198927        30276.102     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93691414       -25391.241    -1.000
   3   3s1/2  1/2  -1   3      -3.93415659        25389.599     1.000
                                                     -1.642     0.000

   3   3p3/2 -3/2  -2  14      -2.01917820        -3600.004    -1.000
   3   3p3/2 -1/2  -2   4      -2.01824870        -1247.417    -0.293
   3   3p1/2 -1/2   1   5      -2.07884026        -6275.454     0.293
   3   3p3/2  1/2  -2   4      -2.01734694         1158.186     0.372
   3   3p1/2  1/2   1   4      -2.07974442         6365.050    -0.371
   3   3p3/2  3/2  -2   3      -2.01647057         3599.628     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.190
                                      (S)             4.213
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000866

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20176330     -2312157.197    -0.990
   4   1s1/2  1/2  -1   2    -430.20175996      2312156.160     0.990
                                                     -1.037     0.000

   4   2s1/2 -1/2  -1   7     -48.04590411      -209122.756    -0.998
   4   2s1/2  1/2  -1   3     -48.05252563       209085.582     0.998
                                                    -37.174     0.000

   4   2p3/2 -3/2  -2   9     -40.10099901       -35188.584    -0.998
   4   2p3/2 -1/2  -2   4     -40.10271446       -11649.151    -0.340
   4   2p1/2 -1/2   1   5     -40.73800898       -61957.349     0.339
   4   2p3/2  1/2  -2   3     -40.10443900        11809.741     0.325
   4   2p1/2  1/2   1   3     -40.73632305        61803.130    -0.324
   4   2p3/2  3/2  -2   3     -40.10617277        35182.308     0.998
                                                      0.095     0.000

   4   3s1/2 -1/2  -1  11      -4.48259598       -29930.640    -1.000
   4   3s1/2  1/2  -1   3      -4.49810643        29947.357     1.000
                                                     16.717    -0.000

   4   3p3/2 -3/2  -2  13      -2.37579701        -4282.399    -1.000
   4   3p3/2 -1/2  -2   4      -2.38020007        -1254.521    -0.490
   4   3p1/2 -1/2   1   5      -2.46316354        -7737.560     0.490
   4   3p3/2  1/2  -2   4      -2.38513246         1734.693     0.143
   4   3p1/2  1/2   1   4      -2.45820710         7253.611    -0.143
   4   3p3/2  3/2  -2   3      -2.39084797         4286.177     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -21.396
                                      (S)           -21.493
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001661

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40827348      -345274.197    -0.997
   5   1s1/2  1/2  -1   2    -109.40820179       345274.312     0.997
                                                      0.115    -0.000

   5   2s1/2 -1/2  -1  12      -6.76633665       -23349.345    -1.000
   5   2s1/2  1/2  -1   3      -6.76625137        23349.341     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97728737        -3546.780    -1.000
   5   2p3/2 -1/2  -2   4      -3.97725286        -1185.435    -0.330
   5   2p1/2 -1/2   1   5      -4.00956940        -6006.903     0.330
   5   2p3/2  1/2  -2   3      -3.97721841         1179.118     0.336
   5   2p1/2  1/2   1   3      -4.00960383         6013.206    -0.336
   5   2p3/2  3/2  -2   3      -3.97718404         3546.794     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64517266     -1761352.833    -0.992
   6   1s1/2  1/2  -1   2    -355.64515773      1761352.870     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15852562      -154126.571    -0.999
   6   2s1/2  1/2  -1   3     -38.15804455       154129.125     0.999
                                                      2.555    -0.000

   6   2p3/2 -3/2  -2  10     -31.29106917       -25845.490    -0.998
   6   2p3/2 -1/2  -2   3     -31.29094089        -8621.807    -0.332
   6   2p1/2 -1/2   1   5     -31.71380000       -45060.405     0.331
   6   2p3/2  1/2  -2   3     -31.29081269         8608.682     0.334
   6   2p1/2  1/2   1   3     -31.71392579        45073.089    -0.333
   6   2p3/2  3/2  -2   3     -31.29068456        25845.925     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39068199       -21254.811    -1.000
   6   3s1/2  1/2  -1   3      -3.38926745        21254.549     1.000
                                                     -0.262     0.000

   6   3p3/2 -3/2  -2  14      -1.65700567        -2974.089    -1.000
   6   3p3/2 -1/2  -2   4      -1.65652815        -1016.697    -0.307
   6   3p1/2 -1/2   1   5      -1.70433035        -5174.855     0.307
   6   3p3/2  1/2  -2   4      -1.65606000          968.063     0.359
   6   3p1/2  1/2   1   4      -1.70479900         5223.545    -0.359
   6   3p3/2  3/2  -2   3      -1.65560067         2974.021     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.313
                                      (S)             2.330
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05190202     -2023732.051    -0.991
   7   1s1/2  1/2  -1   2    -392.05187730      2023732.243     0.991
                                                      0.192    -0.000

   7   2s1/2 -1/2  -1   7     -43.00930181      -180152.834    -0.998
   7   2s1/2  1/2  -1   3     -43.00800325       180159.869     0.998
                                                      7.036    -0.000

   7   2p3/2 -3/2  -2   9     -35.61307003       -30275.005    -0.998
   7   2p3/2 -1/2  -2   3     -35.61272679       -10108.632    -0.331
   7   2p1/2 -1/2   1   5     -36.13267061       -52996.436     0.330
   7   2p3/2  1/2  -2   3     -35.61238399        10075.198     0.334
   7   2p1/2  1/2   1   3     -36.13300645        53028.664    -0.333
   7   2p3/2  3/2  -2   3     -35.61204164        30276.196     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95381673       -25413.439    -1.000
   7   3s1/2  1/2  -1   3      -3.95044463        25411.341     1.000
                                                     -2.099     0.000

   7   3p3/2 -3/2  -2  14      -2.03503311        -3605.388    -1.000
   7   3p3/2 -1/2  -2   4      -2.03389029        -1260.481    -0.284
   7   3p1/2 -1/2   1   5      -2.09441751        -6273.181     0.284
   7   3p3/2  1/2  -2   4      -2.03278918         1151.470     0.380
   7   3p1/2  1/2   1   4      -2.09552168         6382.664    -0.380
   7   3p3/2  3/2  -2   3      -2.03172552         3604.905     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.102
                                      (S)             5.129
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000897

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21470968     -2312160.077    -0.990
   8   1s1/2  1/2  -1   2    -430.21473487      2312158.465     0.990
                                                     -1.611     0.000

   8   2s1/2 -1/2  -1   7     -48.05619740      -209133.567    -0.998
   8   2s1/2  1/2  -1   3     -48.06612719       209078.106     0.998
                                                    -55.461     0.000

   8   2p3/2 -3/2  -2   9     -40.11173347       -35190.525    -0.998
   8   2p3/2 -1/2  -2   4     -40.11430306       -11610.186    -0.343
   8   2p1/2 -1/2   1   5     -40.75048478       -61995.575     0.342
   8   2p3/2  1/2  -2   3     -40.11689308        11851.392     0.322
   8   2p1/2  1/2   1   3     -40.74795235        61763.875    -0.321
   8   2p3/2  3/2  -2   3     -40.11950403        35181.160     0.998
                                                      0.142     0.000

   8   3s1/2 -1/2  -1  11      -4.48910763       -29938.257    -1.000
   8   3s1/2  1/2  -1   3      -4.51238142        29962.611     1.000
                                                     24.355    -0.000

   8   3p3/2 -3/2  -2  13      -2.38183599        -4284.569    -1.000
   8   3p3/2 -1/2  -2   4      -2.38804085        -1209.000    -0.554
   8   3p1/2 -1/2   1   5      -2.47503110        -7790.082     0.554
   8   3p3/2  1/2  -2   4      -2.39529858         1941.316     0.040
   8   3p1/2  1/2   1   4      -2.46773836         7052.267    -0.040
   8   3p3/2  3/2  -2   3      -2.40444558         4290.069     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -32.575
                                      (S)           -32.718
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002130


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321741386
                  INT       -0.0321741386     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003842775
                  INT       -0.0003842775     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054362
                  INT        0.0000054362     RAT   1.0000000000
 IT   2  charge   DNS       -0.0279865756
                  INT       -0.0279865756     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006346570
                  INT       -0.0006346570     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001905337
                  INT       -0.0001905337     RAT   1.0000000000
 IT   3  charge   DNS       -0.0033429443
                  INT       -0.0033429443     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027207657
                  INT       -0.0027207657     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000437835
                  INT       -0.0000437835     RAT   1.0000000000
 IT   4  charge   DNS        0.0127788378
                  INT        0.0127788378     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017668310
                  INT       -0.0017668310     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000774517
                  INT        0.0000774517     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327466762
                  INT       -0.0327466762     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002746901
                  INT       -0.0002746901     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000096617
                  INT       -0.0000096617     RAT   1.0000000000
 IT   6  charge   DNS       -0.0483237412
                  INT       -0.0483237412     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017620846
                  INT       -0.0017620846     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000627475
                  INT       -0.0000627475     RAT   1.0000000000
 IT   7  charge   DNS       -0.0397074413
                  INT       -0.0397074413     RAT   1.0000000000
 IT   7  spin     DNS       -0.0032222569
                  INT       -0.0032222569     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000212043
                  INT       -0.0000212043     RAT   1.0000000000
 IT   8  charge   DNS       -0.0222015329
                  INT       -0.0222015329     RAT   1.0000000000
 IT   8  spin     DNS        0.0038421615
                  INT        0.0038421615     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003483903
                  INT       -0.0003483903     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0082267636
 <SCF>:     TOTDOSEF    31.2966276422  TOTDOSEFX   31.2966276422

 <CHRDNS>:  TOTNOS       9.0082267636  DQ           0.0082267636
 <CHRDNS>:  TOTDOS      31.2966276422  TOTDOSX     31.2966276422


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00822676 els.
 E_F CORRECTION     -0.00026286
 NEW FERMI ENERGY    0.69877522


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1414   1.0515    0.0014  -0.0011  -0.00000  0.00000    -2.93 s      0.13
  p    1.6192   1.5356   -0.0198  -0.0047   0.00094  0.00000     0.02 ns     0.00
  d    1.5463   0.3249    0.0033   0.0008  -0.00346 -0.00005    -0.01 cor    0.13
  f    0.3747   0.0597   -0.0029   0.0004  -0.00085  0.00001   -0.01
 sum   3.6815   2.9717   -0.0180  -0.0046  -0.00336 -0.00004    -2.92 v+c   -2.79
 E_band         1.28616570 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1803   0.5633   -0.0009  -0.0013   0.00000  0.00000    -6.31 s      1.60
  p    2.7243   0.6654   -0.1086  -0.0010   0.00115 -0.00005    -0.05 ns    -0.01
  d   16.9391   2.6029   -0.4424  -0.0176   0.02794 -0.00072    -0.10 cor    1.59
  f    0.3875   0.0666   -0.0031   0.0004  -0.00074  0.00001   -0.00
 sum  20.2311   3.8981   -0.5550  -0.0195   0.02834 -0.00075    -6.46 v+c   -4.87
 E_band         2.21294094 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6059   -0.0005  -0.0016   0.00000  0.00000    -8.08 s      4.21
  p    2.5465   0.7310   -0.0955  -0.0021   0.00128 -0.00003    -0.02 ns    -0.02
  d   18.1430   3.5913   -0.2583  -0.0472   0.03118  0.00020     0.21 cor    4.19
  f    0.3733   0.0634   -0.0030   0.0003  -0.00074  0.00001   -0.00
 sum  21.2379   4.9916   -0.3574  -0.0505   0.03172  0.00018    -7.88 v+c   -3.69
 E_band         2.86275389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1749   0.6389   -0.0010   0.0010   0.00000 -0.00000     7.33 s    -21.49
  p    2.4848   0.7718   -0.0991   0.0018   0.00147 -0.00006    -0.09 ns     0.10
  d   17.2141   4.6001   -0.8835   0.1410   0.08943 -0.00153    -1.15 cor  -21.40
  f    0.3597   0.0605   -0.0023   0.0004  -0.00070  0.00001   -0.01
 sum  20.2336   6.0713   -0.9859   0.1442   0.09020 -0.00158     6.08 v+c  -15.31
 E_band         3.49871038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2373   1.0416    0.0044  -0.0010  -0.00000  0.00000    -2.74 s      0.11
  p    1.5555   1.5397   -0.0151  -0.0041   0.00052  0.00001     0.02 ns     0.00
  d    1.9426   0.3654   -0.0415   0.0007  -0.00400 -0.00010    -0.01 cor    0.11
  f    0.3522   0.0623   -0.0096   0.0003  -0.00093 -0.00000   -0.00
 sum   4.0877   3.0090   -0.0618  -0.0041  -0.00441 -0.00010    -2.73 v+c   -2.62
 E_band         1.26766302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0007  -0.0011  -0.00000  0.00000    -5.54 s      2.33
  p    2.2019   0.7195   -0.0727  -0.0015   0.00076 -0.00001    -0.00 ns    -0.02
  d   12.4536   2.5915   -0.1776  -0.0220   0.00976 -0.00030    -0.00 cor    2.31
  f    0.3839   0.0685   -0.0102   0.0002  -0.00097 -0.00000   -0.00
 sum  15.2638   3.9325   -0.2597  -0.0244   0.00955 -0.00032    -5.55 v+c   -3.24
 E_band         2.16568869 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5939    0.0011  -0.0015  -0.00000  0.00000    -7.40 s      5.13
  p    2.0978   0.7786   -0.0640  -0.0023   0.00074 -0.00001     0.02 ns    -0.03
  d   17.1873   3.5856   -0.0610  -0.0526   0.00637  0.00033     0.26 cor    5.10
  f    0.3685   0.0654   -0.0099   0.0002  -0.00094 -0.00000   -0.00
 sum  19.8795   5.0236   -0.1337  -0.0561   0.00617  0.00032    -7.12 v+c   -2.02
 E_band         2.80910412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6231    0.0008   0.0024  -0.00000 -0.00000    14.56 s    -32.72
  p    2.0803   0.8114   -0.0699   0.0034   0.00090 -0.00005    -0.09 ns     0.14
  d   21.2165   4.6072    0.1733   0.2802   0.12264 -0.00404    -2.72 cor  -32.57
  f    0.3539   0.0625   -0.0089   0.0004  -0.00090  0.00000   -0.00
 sum  23.8820   6.1041    0.0952   0.2864   0.12265 -0.00409    11.74 v+c  -20.83
 E_band         3.45827822 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.2966   9.0000             0.0647           -0.00148
 E_band         4.88570221 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971713852396288     
 <SCF>:   QEL    21.898129985445227     
 <SCF>:   QEL    22.991578255125994     
 <SCF>:   QEL    24.071344954373981     
 <SCF>:   QEL    13.009019968150650     
 <SCF>:   QEL    21.932479173667303     
 <SCF>:   QEL    23.023566533263541     
 <SCF>:   QEL    24.104143694329768     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97171  -0.02829  -0.00000    1  -0.00600   0.00420
       2   721  22  21.89813  -0.10187  -0.00000    1  -0.00600   0.00420
       3   721  23  22.99158  -0.00842  -0.00000    1  -0.00600   0.00420
       4   721  24  24.07134   0.07134  -0.00000    1  -0.00600   0.00420
       5   721  13  13.00902   0.00902  -0.00000    2   0.00600  -0.00420
       6   721  22  21.93248  -0.06752  -0.00000    2   0.00600  -0.00420
       7   721  23  23.02357   0.02357  -0.00000    2   0.00600  -0.00420
       8   721  24  24.10414   0.10414  -0.00000    2   0.00600  -0.00420

     total energy       -3090.30099107

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750789
 *******************************************************************************

     rms-error for type  1:  V =  1.3854D-03     B =  5.3184D-04
     rms-error for type  2:  V =  5.9224D-03     B =  6.2428D-04
     rms-error for type  3:  V =  4.3086D-03     B =  8.6457D-04
     rms-error for type  4:  V =  7.0318D-03     B =  1.1310D-02
     rms-error for type  5:  V =  3.0346D-03     B =  6.3865D-04
     rms-error for type  6:  V =  2.4699D-03     B =  5.0692D-04
     rms-error for type  7:  V =  2.8042D-03     B =  3.5048D-04
     rms-error for type  8:  V =  5.9079D-03     B =  7.5227D-03
     iter.  21     average:  V =  7.0318D-03     B =  1.1310D-02

     execution time for last iteration        12.685 sec


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


 *******************************************************************************
  21 ERR 0.703E-02 0.113E-01 EF  0.69878 -0.00026 D  31.297 M   0.0647  -0.0015
     ETOT      -3090.30099107    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389092     2     2    core     -
          Al     1  13   2  s  1/2      -6.752054     2     4    core     -
          Al     1  13   2  p  1/2      -3.995189
          Al     1  13   2  p  3/2      -3.962863     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624859     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136185     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691961
          Ti     2  22   2  p  3/2     -31.268965     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372978     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688909
          Ti     2  22   3  p  3/2      -1.640791     6    18    core     -

          V      3  23   1  s  1/2    -392.032478     2     2    core     -
          V      3  23   2  s  1/2     -42.988704     2     4    core     -
          V      3  23   2  p  1/2     -36.112960
          V      3  23   2  p  3/2     -35.592675     6    10    core     -
          V      3  23   3  s  1/2      -3.935555     2    12    core     -
          V      3  23   3  p  1/2      -2.079282
          V      3  23   3  p  3/2      -2.017839     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202646     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049725     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737718
          Cr     4  24   2  p  3/2     -40.104143     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490392     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460062
          Cr     4  24   3  p  3/2      -2.383353     6    18    core     -

          Al     5  13   1  s  1/2    -109.408288     2     2    core     -
          Al     5  13   2  s  1/2      -6.766209     2     4    core     -
          Al     5  13   2  p  1/2      -4.009514
          Al     5  13   2  p  3/2      -3.977163     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645442     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158410     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714007
          Ti     6  22   2  p  3/2     -31.291020     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389991     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704572
          Ti     6  22   3  p  3/2      -1.656319     6    18    core     -

          V      7  23   1  s  1/2    -392.052278     2     2    core     -
          V      7  23   2  s  1/2     -43.008860     2     4    core     -
          V      7  23   2  p  1/2     -36.133070
          V      7  23   2  p  3/2     -35.612786     6    10    core     -
          V      7  23   3  s  1/2      -3.952160     2    12    core     -
          V      7  23   3  p  1/2      -2.094956
          V      7  23   3  p  3/2      -2.033404     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215481     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061589     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749670
          Cr     8  24   2  p  3/2     -40.116088     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500773     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469936
          Cr     8  24   3  p  3/2      -2.393161     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38912987      -345271.276    -0.997
   1   1s1/2  1/2  -1   2    -109.38905414       345271.413     0.997
                                                      0.137    -0.000

   1   2s1/2 -1/2  -1  12      -6.75209934       -23338.801    -1.000
   1   2s1/2  1/2  -1   3      -6.75200841        23338.796     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96291826        -3544.260    -1.000
   1   2p3/2 -1/2  -2   4      -3.96288128        -1184.822    -0.330
   1   2p1/2 -1/2   1   5      -3.99517070        -6002.452     0.330
   1   2p3/2  1/2  -2   3      -3.96284439         1178.055     0.336
   1   2p1/2  1/2   1   3      -3.99520757         6009.204    -0.336
   1   2p3/2  3/2  -2   3      -3.96280758         3544.275     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.132
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62486581     -1761354.346    -0.992
   2   1s1/2  1/2  -1   2    -355.62485161      1761354.342     0.992
                                                     -0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13635429      -154127.990    -0.999
   2   2s1/2  1/2  -1   3     -38.13601521       154129.771     0.999
                                                      1.781    -0.000

   2   2p3/2 -3/2  -2  10     -31.26910067       -25846.043    -0.998
   2   2p3/2 -1/2  -2   3     -31.26901018        -8620.033    -0.332
   2   2p1/2 -1/2   1   5     -31.69191628       -45063.144     0.331
   2   2p3/2  1/2  -2   3     -31.26891971         8610.772     0.333
   2   2p1/2  1/2   1   3     -31.69200505        45072.098    -0.332
   2   2p3/2  3/2  -2   3     -31.26882929        25846.347     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37347412       -21226.223    -1.000
   2   3s1/2  1/2  -1   3      -3.37248137        21226.040     1.000
                                                     -0.183     0.000

   2   3p3/2 -3/2  -2  14      -1.64128445        -2967.502    -1.000
   2   3p3/2 -1/2  -2   4      -1.64095120        -1006.744    -0.315
   2   3p1/2 -1/2   1   5      -1.68874943        -5171.413     0.315
   2   3p3/2  1/2  -2   3      -1.64062254          972.592     0.351
   2   3p1/2  1/2   1   3      -1.68907844         5205.602    -0.351
   2   3p3/2  3/2  -2   3      -1.64029829         2967.455     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.582
                                      (S)             1.594
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000812

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03249046     -2023731.884    -0.991
   3   1s1/2  1/2  -1   2    -392.03246515      2023732.031     0.991
                                                      0.146    -0.000

   3   2s1/2 -1/2  -1   7     -42.98923293      -180153.480    -0.998
   3   2s1/2  1/2  -1   3     -42.98817568       180159.182     0.998
                                                      5.702    -0.000

   3   2p3/2 -3/2  -2   9     -35.59309458       -30275.244    -0.998
   3   2p3/2 -1/2  -2   3     -35.59281475       -10105.574    -0.331
   3   2p1/2 -1/2   1   5     -36.11282365       -52999.655     0.330
   3   2p3/2  1/2  -2   3     -35.59253521        10078.308     0.334
   3   2p1/2  1/2   1   3     -36.11309755        53025.942    -0.333
   3   2p3/2  3/2  -2   3     -35.59225596        30276.209     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93693214       -25391.579    -1.000
   3   3s1/2  1/2  -1   3      -3.93417809        25389.937     1.000
                                                     -1.641     0.000

   3   3p3/2 -3/2  -2  14      -2.01919128        -3600.068    -1.000
   3   3p3/2 -1/2  -2   4      -2.01826301        -1247.373    -0.293
   3   3p1/2 -1/2   1   5      -2.07885673        -6275.632     0.293
   3   3p3/2  1/2  -2   4      -2.01736240         1158.257     0.371
   3   3p1/2  1/2   1   4      -2.07975973         6365.113    -0.371
   3   3p3/2  3/2  -2   3      -2.01648713         3599.693     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.184
                                      (S)             4.207
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000865

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20264728     -2312157.676    -0.990
   4   1s1/2  1/2  -1   2    -430.20264450      2312156.646     0.990
                                                     -1.030     0.000

   4   2s1/2 -1/2  -1   7     -48.04643884      -209123.565    -0.998
   4   2s1/2  1/2  -1   3     -48.05301060       209086.676     0.998
                                                    -36.889     0.000

   4   2p3/2 -3/2  -2   9     -40.10157590       -35188.762    -0.998
   4   2p3/2 -1/2  -2   4     -40.10327860       -11649.805    -0.340
   4   2p1/2 -1/2   1   5     -40.73856415       -61957.140     0.339
   4   2p3/2  1/2  -2   3     -40.10499025        11809.194     0.326
   4   2p1/2  1/2   1   3     -40.73689081        61804.072    -0.324
   4   2p3/2  3/2  -2   3     -40.10671101        35182.535     0.998
                                                      0.094     0.000

   4   3s1/2 -1/2  -1  11      -4.48269425       -29931.524    -1.000
   4   3s1/2  1/2  -1   3      -4.49809053        29948.097     1.000
                                                     16.573    -0.000

   4   3p3/2 -3/2  -2  13      -2.37588266        -4282.571    -1.000
   4   3p3/2 -1/2  -2   4      -2.38025762        -1255.426    -0.489
   4   3p1/2 -1/2   1   5      -2.46316982        -7736.965     0.489
   4   3p3/2  1/2  -2   4      -2.38515509         1731.985     0.145
   4   3p1/2  1/2   1   4      -2.45824851         7256.662    -0.145
   4   3p3/2  3/2  -2   3      -2.39082337         4286.317     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -21.250
                                      (S)           -21.347
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001650

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40832383      -345274.252    -0.997
   5   1s1/2  1/2  -1   2    -109.40825309       345274.365     0.997
                                                      0.114    -0.000

   5   2s1/2 -1/2  -1  12      -6.76625135       -23349.424    -1.000
   5   2s1/2  1/2  -1   3      -6.76616717        23349.420     1.000
                                                     -0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97721416        -3546.802    -1.000
   5   2p3/2 -1/2  -2   4      -3.97718008        -1185.402    -0.330
   5   2p1/2 -1/2   1   5      -4.00949729        -6006.980     0.330
   5   2p3/2  1/2  -2   3      -3.97714607         1179.165     0.336
   5   2p1/2  1/2   1   3      -4.00953128         6013.204    -0.336
   5   2p3/2  3/2  -2   3      -3.97711214         3546.816     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64544953     -1761353.004    -0.992
   6   1s1/2  1/2  -1   2    -355.64543469      1761353.041     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15864866      -154126.873    -0.999
   6   2s1/2  1/2  -1   3     -38.15817177       154129.406     0.999
                                                      2.533    -0.000

   6   2p3/2 -3/2  -2  10     -31.29121037       -25845.560    -0.998
   6   2p3/2 -1/2  -2   3     -31.29108320        -8621.773    -0.332
   6   2p1/2 -1/2   1   5     -31.71394465       -45060.577     0.331
   6   2p3/2  1/2  -2   3     -31.29095610         8608.761     0.334
   6   2p1/2  1/2   1   3     -31.71406935        45073.153    -0.333
   6   2p3/2  3/2  -2   3     -31.29082907        25845.991     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39069205       -21254.911    -1.000
   6   3s1/2  1/2  -1   3      -3.38928952        21254.652     1.000
                                                     -0.259     0.000

   6   3p3/2 -3/2  -2  14      -1.65701546        -2974.106    -1.000
   6   3p3/2 -1/2  -2   4      -1.65654205        -1016.481    -0.307
   6   3p1/2 -1/2   1   5      -1.70434820        -5175.109     0.307
   6   3p3/2  1/2  -2   4      -1.65607784          968.257     0.359
   6   3p1/2  1/2   1   4      -1.70481290         5223.388    -0.358
   6   3p3/2  3/2  -2   3      -1.65562232         2974.039     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.295
                                      (S)             2.311
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001015

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05229060     -2023732.258    -0.991
   7   1s1/2  1/2  -1   2    -392.05226613      2023732.449     0.991
                                                      0.191    -0.000

   7   2s1/2 -1/2  -1   7     -43.00950645      -180153.249    -0.998
   7   2s1/2  1/2  -1   3     -43.00821449       180160.250     0.998
                                                      7.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61329759       -30275.097    -0.998
   7   2p3/2 -1/2  -2   3     -35.61295611       -10108.576    -0.331
   7   2p1/2 -1/2   1   5     -36.13290336       -52996.674     0.330
   7   2p3/2  1/2  -2   3     -35.61261507        10075.313     0.334
   7   2p1/2  1/2   1   3     -36.13323747        53028.736    -0.333
   7   2p3/2  3/2  -2   3     -35.61227446        30276.282     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95383743       -25413.714    -1.000
   7   3s1/2  1/2  -1   3      -3.95048222        25411.625     1.000
                                                     -2.090     0.000

   7   3p3/2 -3/2  -2  14      -2.03504983        -3605.440    -1.000
   7   3p3/2 -1/2  -2   4      -2.03391295        -1260.182    -0.284
   7   3p1/2 -1/2   1   5      -2.09444585        -6273.593     0.284
   7   3p3/2  1/2  -2   4      -2.03281735         1151.719     0.379
   7   3p1/2  1/2   1   4      -2.09554449         6382.526    -0.379
   7   3p3/2  3/2  -2   3      -2.03175884         3604.960     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.076
                                      (S)             5.103
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000893

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21546822     -2312160.504    -0.990
   8   1s1/2  1/2  -1   2    -430.21549398      2312158.896     0.990
                                                     -1.608     0.000

   8   2s1/2 -1/2  -1   7     -48.05664098      -209134.303    -0.998
   8   2s1/2  1/2  -1   3     -48.06653797       209079.031     0.998
                                                    -55.273     0.000

   8   2p3/2 -3/2  -2   9     -40.11221540       -35190.687    -0.998
   8   2p3/2 -1/2  -2   4     -40.11477666       -11610.625    -0.343
   8   2p1/2 -1/2   1   5     -40.75095328       -61995.520     0.342
   8   2p3/2  1/2  -2   3     -40.11735820        11851.042     0.322
   8   2p1/2  1/2   1   3     -40.74842912        61764.577    -0.321
   8   2p3/2  3/2  -2   3     -40.11996054        35181.354     0.998
                                                      0.141     0.000

   8   3s1/2 -1/2  -1  11      -4.48917357       -29938.966    -1.000
   8   3s1/2  1/2  -1   3      -4.51237318        29963.221     1.000
                                                     24.255    -0.000

   8   3p3/2 -3/2  -2  13      -2.38189278        -4284.705    -1.000
   8   3p3/2 -1/2  -2   4      -2.38808177        -1209.374    -0.554
   8   3p1/2 -1/2   1   5      -2.47503453        -7789.959     0.554
   8   3p3/2  1/2  -2   4      -2.39531824         1939.259     0.041
   8   3p1/2  1/2   1   4      -2.46776318         7054.598    -0.041
   8   3p3/2  3/2  -2   3      -2.40443089         4290.183     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -32.482
                                      (S)           -32.625
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002125


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321269004
                  INT       -0.0321269004     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003808309
                  INT       -0.0003808309     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055026
                  INT        0.0000055026     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282686541
                  INT       -0.0282686541     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006059510
                  INT       -0.0006059510     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001910452
                  INT       -0.0001910452     RAT   1.0000000000
 IT   3  charge   DNS       -0.0034503165
                  INT       -0.0034503165     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026963022
                  INT       -0.0026963022     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000453243
                  INT       -0.0000453243     RAT   1.0000000000
 IT   4  charge   DNS        0.0128940333
                  INT        0.0128940333     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017188698
                  INT       -0.0017188698     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000745708
                  INT        0.0000745708     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327250621
                  INT       -0.0327250621     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002706515
                  INT       -0.0002706515     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000093607
                  INT       -0.0000093607     RAT   1.0000000000
 IT   6  charge   DNS       -0.0483017006
                  INT       -0.0483017006     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017396972
                  INT       -0.0017396972     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000626374
                  INT       -0.0000626374     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396179325
                  INT       -0.0396179325     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031970042
                  INT       -0.0031970042     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000210951
                  INT       -0.0000210951     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220611744
                  INT       -0.0220611744     RAT   1.0000000000
 IT   8  spin     DNS        0.0038594231
                  INT        0.0038594231     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003472130
                  INT       -0.0003472130     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000790897
 <SCF>:     TOTDOSEF    31.3864503211  TOTDOSEFX   31.3864503211

 <CHRDNS>:  TOTNOS       9.0000790897  DQ           0.0000790897
 <CHRDNS>:  TOTDOS      31.3864503211  TOTDOSX     31.3864503211


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00007909 els.
 E_F CORRECTION     -0.00000252
 NEW FERMI ENERGY    0.69877270


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1417   1.0515    0.0014  -0.0011  -0.00000  0.00000    -2.92 s      0.13
  p    1.6277   1.5356   -0.0200  -0.0047   0.00094  0.00000     0.02 ns     0.00
  d    1.5461   0.3249    0.0030   0.0008  -0.00343 -0.00005    -0.01 cor    0.13
  f    0.3751   0.0597   -0.0030   0.0004  -0.00084  0.00001   -0.01
 sum   3.6906   2.9717   -0.0186  -0.0046  -0.00333 -0.00004    -2.91 v+c   -2.78
 E_band         1.28616515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1811   0.5633   -0.0010  -0.0013   0.00000  0.00000    -6.28 s      1.59
  p    2.7387   0.6654   -0.1082  -0.0010   0.00113 -0.00005    -0.05 ns    -0.01
  d   16.9768   2.6027   -0.4396  -0.0175   0.02724 -0.00072    -0.10 cor    1.58
  f    0.3881   0.0666   -0.0031   0.0004  -0.00074  0.00001   -0.00
 sum  20.2847   3.8979   -0.5518  -0.0194   0.02763 -0.00075    -6.43 v+c   -4.85
 E_band         2.21280135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1759   0.6059   -0.0006  -0.0016   0.00000  0.00000    -8.05 s      4.21
  p    2.5612   0.7310   -0.0953  -0.0021   0.00127 -0.00003    -0.02 ns    -0.02
  d   18.2194   3.5912   -0.2594  -0.0471   0.03084  0.00020     0.21 cor    4.18
  f    0.3738   0.0634   -0.0031   0.0003  -0.00074  0.00001   -0.00
 sum  21.3303   4.9914   -0.3583  -0.0504   0.03137  0.00018    -7.86 v+c   -3.67
 E_band         2.86265350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1757   0.6389   -0.0010   0.0010   0.00000 -0.00000     7.27 s    -21.35
  p    2.4996   0.7718   -0.0990   0.0018   0.00146 -0.00006    -0.09 ns     0.10
  d   17.2903   4.6001   -0.8866   0.1399   0.08927 -0.00152    -1.14 cor  -21.25
  f    0.3602   0.0605   -0.0023   0.0004  -0.00069  0.00001   -0.01
 sum  20.3258   6.0713   -0.9889   0.1431   0.09004 -0.00157     6.03 v+c  -15.22
 E_band         3.49869988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2375   1.0416    0.0043  -0.0010  -0.00000  0.00000    -2.71 s      0.11
  p    1.5628   1.5397   -0.0152  -0.0041   0.00052  0.00001     0.02 ns     0.00
  d    1.9450   0.3653   -0.0412   0.0007  -0.00398 -0.00010    -0.01 cor    0.11
  f    0.3532   0.0623   -0.0096   0.0002  -0.00092 -0.00000   -0.00
 sum   4.0985   3.0090   -0.0617  -0.0041  -0.00438 -0.00010    -2.70 v+c   -2.59
 E_band         1.26766939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.5531    0.0007  -0.0011  -0.00000  0.00000    -5.51 s      2.31
  p    2.2137   0.7195   -0.0725  -0.0014   0.00076 -0.00001    -0.00 ns    -0.02
  d   12.4772   2.5916   -0.1781  -0.0219   0.00961 -0.00030    -0.00 cor    2.29
  f    0.3850   0.0684   -0.0102   0.0002  -0.00097 -0.00000   -0.00
 sum  15.3009   3.9326   -0.2601  -0.0242   0.00941 -0.00032    -5.52 v+c   -3.22
 E_band         2.16577328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2265   0.5939    0.0011  -0.0015  -0.00000  0.00000    -7.36 s      5.10
  p    2.1095   0.7786   -0.0639  -0.0023   0.00074 -0.00001     0.02 ns    -0.03
  d   17.2149   3.5858   -0.0637  -0.0523   0.00627  0.00033     0.26 cor    5.08
  f    0.3695   0.0654   -0.0099   0.0002  -0.00093 -0.00000   -0.00
 sum  19.9204   5.0237   -0.1365  -0.0558   0.00608  0.00032    -7.09 v+c   -2.01
 E_band         2.80922553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6231    0.0007   0.0024  -0.00000 -0.00000    14.54 s    -32.63
  p    2.0919   0.8113   -0.0699   0.0034   0.00090 -0.00005    -0.09 ns     0.14
  d   21.2395   4.6071    0.1635   0.2795   0.12205 -0.00403    -2.72 cor  -32.48
  f    0.3549   0.0625   -0.0089   0.0004  -0.00089  0.00000   -0.00
 sum  23.9181   6.1041    0.0854   0.2856   0.12207 -0.00408    11.72 v+c  -20.76
 E_band         3.45827589 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3865   9.0000             0.0644           -0.00148
 E_band         4.88572790 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971692512758846     
 <SCF>:   QEL    21.897927315438302     
 <SCF>:   QEL    22.991410503967124     
 <SCF>:   QEL    24.071262016077448     
 <SCF>:   QEL    13.009039619474043     
 <SCF>:   QEL    21.932625134452969     
 <SCF>:   QEL    23.023747355365735     
 <SCF>:   QEL    24.104065600329466     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00609   0.00427
       2   721  22  21.89793  -0.10207  -0.00000    1  -0.00609   0.00427
       3   721  23  22.99141  -0.00859  -0.00000    1  -0.00609   0.00427
       4   721  24  24.07126   0.07126   0.00000    1  -0.00609   0.00427
       5   721  13  13.00904   0.00904   0.00000    2   0.00609  -0.00427
       6   721  22  21.93263  -0.06737   0.00000    2   0.00609  -0.00427
       7   721  23  23.02375   0.02375  -0.00000    2   0.00609  -0.00427
       8   721  24  24.10407   0.10407   0.00000    2   0.00609  -0.00427

     total energy       -3090.30098520

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750787
 *******************************************************************************

     rms-error for type  1:  V =  1.9016D-03     B =  5.1861D-04
     rms-error for type  2:  V =  7.0981D-03     B =  5.9310D-04
     rms-error for type  3:  V =  5.4512D-03     B =  8.4435D-04
     rms-error for type  4:  V =  6.5749D-03     B =  1.1275D-02
     rms-error for type  5:  V =  2.8521D-03     B =  6.1939D-04
     rms-error for type  6:  V =  1.7093D-03     B =  4.9232D-04
     rms-error for type  7:  V =  1.8141D-03     B =  3.3473D-04
     rms-error for type  8:  V =  3.7842D-03     B =  7.5142D-03
     iter.  22     average:  V =  7.0981D-03     B =  1.1275D-02

     execution time for last iteration        11.931 sec


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


 *******************************************************************************
  22 ERR 0.710E-02 0.113E-01 EF  0.69877 -0.00000 D  31.386 M   0.0644  -0.0015
     ETOT      -3090.30098520    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389123     2     2    core     -
          Al     1  13   2  s  1/2      -6.752127     2     4    core     -
          Al     1  13   2  p  1/2      -3.995256
          Al     1  13   2  p  3/2      -3.962930     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624843     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136172     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691946
          Ti     2  22   2  p  3/2     -31.268950     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372999     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688932
          Ti     2  22   3  p  3/2      -1.640814     6    18    core     -

          V      3  23   1  s  1/2    -392.032517     2     2    core     -
          V      3  23   2  s  1/2     -42.988724     2     4    core     -
          V      3  23   2  p  1/2     -36.112981
          V      3  23   2  p  3/2     -35.592696     6    10    core     -
          V      3  23   3  s  1/2      -3.935580     2    12    core     -
          V      3  23   3  p  1/2      -2.079307
          V      3  23   3  p  3/2      -2.017864     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049780     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737782
          Cr     4  24   2  p  3/2     -40.104206     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490426     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460094
          Cr     4  24   3  p  3/2      -2.383384     6    18    core     -

          Al     5  13   1  s  1/2    -109.408371     2     2    core     -
          Al     5  13   2  s  1/2      -6.766322     2     4    core     -
          Al     5  13   2  p  1/2      -4.009621
          Al     5  13   2  p  3/2      -3.977270     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645443     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158415     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714010
          Ti     6  22   2  p  3/2     -31.291023     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390019     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704600
          Ti     6  22   3  p  3/2      -1.656347     6    18    core     -

          V      7  23   1  s  1/2    -392.052315     2     2    core     -
          V      7  23   2  s  1/2     -43.008884     2     4    core     -
          V      7  23   2  p  1/2     -36.133094
          V      7  23   2  p  3/2     -35.612810     6    10    core     -
          V      7  23   3  s  1/2      -3.952186     2    12    core     -
          V      7  23   3  p  1/2      -2.094982
          V      7  23   3  p  3/2      -2.033430     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215583     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061635     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749723
          Cr     8  24   2  p  3/2     -40.116140     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500809     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469970
          Cr     8  24   3  p  3/2      -2.393195     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38916029      -345271.301    -0.997
   1   1s1/2  1/2  -1   2    -109.38908546       345271.436     0.997
                                                      0.135    -0.000

   1   2s1/2 -1/2  -1  12      -6.75217218       -23338.767    -1.000
   1   2s1/2  1/2  -1   3      -6.75208234        23338.762     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96298457        -3544.252    -1.000
   1   2p3/2 -1/2  -2   4      -3.96294803        -1184.780    -0.330
   1   2p1/2 -1/2   1   5      -3.99523779        -6002.478     0.330
   1   2p3/2  1/2  -2   3      -3.96291157         1178.092     0.336
   1   2p1/2  1/2   1   3      -3.99527423         6009.151    -0.336
   1   2p3/2  3/2  -2   3      -3.96287519         3544.267     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.131
                                      (S)             0.131
  *********************************************************


          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    -355.62484979     -1761354.368    -0.992
   2   1s1/2  1/2  -1   2    -355.62483566      1761354.366     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13634167      -154127.966    -0.999
   2   2s1/2  1/2  -1   3     -38.13600142       154129.754     0.999
                                                      1.788    -0.000

   2   2p3/2 -3/2  -2  10     -31.26908665       -25846.038    -0.998
   2   2p3/2 -1/2  -2   3     -31.26899584        -8620.048    -0.332
   2   2p1/2 -1/2   1   5     -31.69190156       -45063.121     0.331
   2   2p3/2  1/2  -2   3     -31.26890507         8610.755     0.333
   2   2p1/2  1/2   1   3     -31.69199064        45072.106    -0.332
   2   2p3/2  3/2  -2   3     -31.26881433        25846.343     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37349701       -21226.136    -1.000
   2   3s1/2  1/2  -1   3      -3.37250050        21225.953     1.000
                                                     -0.183     0.000

   2   3p3/2 -3/2  -2  14      -1.64130896        -2967.486    -1.000
   2   3p3/2 -1/2  -2   4      -1.64097442        -1006.808    -0.315
   2   3p1/2 -1/2   1   5      -1.68877120        -5171.316     0.315
   2   3p3/2  1/2  -2   3      -1.64064450          972.526     0.351
   2   3p1/2  1/2   1   3      -1.68910146         5205.636    -0.351
   2   3p3/2  3/2  -2   3      -1.64031902         2967.439     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.589
                                      (S)             1.602
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000817

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03252941     -2023731.938    -0.991
   3   1s1/2  1/2  -1   2    -392.03250433      2023732.086     0.991
                                                      0.148    -0.000

   3   2s1/2 -1/2  -1   7     -42.98925628      -180153.493    -0.998
   3   2s1/2  1/2  -1   3     -42.98819153       180159.238     0.998
                                                      5.746    -0.000

   3   2p3/2 -3/2  -2   9     -35.59311852       -30275.247    -0.998
   3   2p3/2 -1/2  -2   3     -35.59283673       -10105.671    -0.331
   3   2p1/2 -1/2   1   5     -36.11284386       -52999.576     0.330
   3   2p3/2  1/2  -2   3     -35.59255525        10078.217     0.334
   3   2p1/2  1/2   1   3     -36.11311966        53026.045    -0.333
   3   2p3/2  3/2  -2   3     -35.59227406        30276.220     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93696691       -25391.544    -1.000
   3   3s1/2  1/2  -1   3      -3.93419327        25389.888     1.000
                                                     -1.657     0.000

   3   3p3/2 -3/2  -2  14      -2.01922611        -3600.064    -1.000
   3   3p3/2 -1/2  -2   4      -2.01829108        -1247.727    -0.293
   3   3p1/2 -1/2   1   5      -2.07887909        -6275.264     0.293
   3   3p3/2  1/2  -2   4      -2.01738413         1157.980     0.372
   3   3p1/2  1/2   1   4      -2.07978846         6365.379    -0.372
   3   3p3/2  3/2  -2   3      -2.01650286         3599.685     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.213
                                      (S)             4.237
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000870

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20276956     -2312157.766    -0.990
   4   1s1/2  1/2  -1   2    -430.20276613      2312156.760     0.990
                                                     -1.006     0.000

   4   2s1/2 -1/2  -1   7     -48.04656604      -209123.304    -0.998
   4   2s1/2  1/2  -1   3     -48.05299378       209087.216     0.998
                                                    -36.088     0.000

   4   2p3/2 -3/2  -2   9     -40.10169503       -35188.726    -0.998
   4   2p3/2 -1/2  -2   4     -40.10336050       -11651.525    -0.340
   4   2p1/2 -1/2   1   5     -40.73860870       -61955.553     0.339
   4   2p3/2  1/2  -2   3     -40.10503454        11807.411     0.326
   4   2p1/2  1/2   1   3     -40.73697214        61805.851    -0.325
   4   2p3/2  3/2  -2   3     -40.10671729        35182.634     0.998
                                                      0.092     0.000

   4   3s1/2 -1/2  -1  11      -4.48289746       -29931.710    -1.000
   4   3s1/2  1/2  -1   3      -4.49795388        29947.949     1.000
                                                     16.239    -0.000

   4   3p3/2 -3/2  -2  13      -2.37607931        -4282.618    -1.000
   4   3p3/2 -1/2  -2   4      -2.38036956        -1258.028    -0.486
   4   3p1/2 -1/2   1   5      -2.46312036        -7734.344     0.486
   4   3p3/2  1/2  -2   4      -2.38516208         1723.761     0.149
   4   3p1/2  1/2   1   4      -2.45830448         7264.942    -0.149
   4   3p3/2  3/2  -2   3      -2.39068925         4286.289     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -20.760
                                      (S)           -20.855
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001612

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40840538      -345274.283    -0.997
   5   1s1/2  1/2  -1   2    -109.40833572       345274.396     0.997
                                                      0.113    -0.000

   5   2s1/2 -1/2  -1  12      -6.76636390       -23349.408    -1.000
   5   2s1/2  1/2  -1   3      -6.76628094        23349.404     1.000
                                                     -0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97732069        -3546.798    -1.000
   5   2p3/2 -1/2  -2   4      -3.97728710        -1185.356    -0.330
   5   2p1/2 -1/2   1   5      -4.00960475        -6007.018     0.330
   5   2p3/2  1/2  -2   3      -3.97725358         1179.208     0.336
   5   2p1/2  1/2   1   3      -4.00963825         6013.153    -0.336
   5   2p3/2  3/2  -2   3      -3.97722013         3546.812     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64545000     -1761353.026    -0.992
   6   1s1/2  1/2  -1   2    -355.64543532      1761353.064     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15865260      -154126.862    -0.999
   6   2s1/2  1/2  -1   3     -38.15817782       154129.384     0.999
                                                      2.522    -0.000

   6   2p3/2 -3/2  -2  10     -31.29121309       -25845.557    -0.998
   6   2p3/2 -1/2  -2   3     -31.29108649        -8621.742    -0.332
   6   2p1/2 -1/2   1   5     -31.71394842       -45060.598     0.331
   6   2p3/2  1/2  -2   3     -31.29095996         8608.789     0.334
   6   2p1/2  1/2   1   3     -31.71407257        45073.118    -0.333
   6   2p3/2  3/2  -2   3     -31.29083350        25845.986     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39071748       -21254.864    -1.000
   6   3s1/2  1/2  -1   3      -3.38932084        21254.606     1.000
                                                     -0.258     0.000

   6   3p3/2 -3/2  -2  14      -1.65704094        -2974.100    -1.000
   6   3p3/2 -1/2  -2   4      -1.65656953        -1016.370    -0.307
   6   3p1/2 -1/2   1   5      -1.70437735        -5175.206     0.307
   6   3p3/2  1/2  -2   4      -1.65610724          968.347     0.358
   6   3p1/2  1/2   1   4      -1.70484012         5223.284    -0.358
   6   3p3/2  3/2  -2   3      -1.65565357         2974.033     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.286
                                      (S)             2.303
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001013

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05232703     -2023732.305    -0.991
   7   1s1/2  1/2  -1   2    -392.05230290      2023732.496     0.991
                                                      0.191    -0.000

   7   2s1/2 -1/2  -1   7     -43.00953129      -180153.266    -0.998
   7   2s1/2  1/2  -1   3     -43.00823691       180160.283     0.998
                                                      7.017    -0.000

   7   2p3/2 -3/2  -2   9     -35.61332281       -30275.101    -0.998
   7   2p3/2 -1/2  -2   3     -35.61298073       -10108.607    -0.331
   7   2p1/2 -1/2   1   5     -36.13292749       -52996.654     0.330
   7   2p3/2  1/2  -2   3     -35.61263909        10075.286     0.334
   7   2p1/2  1/2   1   3     -36.13326218        53028.772    -0.333
   7   2p3/2  3/2  -2   3     -35.61229789        30276.288     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95386697       -25413.698    -1.000
   7   3s1/2  1/2  -1   3      -3.95050543        25411.600     1.000
                                                     -2.098     0.000

   7   3p3/2 -3/2  -2  14      -2.03507869        -3605.440    -1.000
   7   3p3/2 -1/2  -2   4      -2.03393964        -1260.298    -0.284
   7   3p1/2 -1/2   1   5      -2.09447079        -6273.474     0.284
   7   3p3/2  1/2  -2   4      -2.03284202         1151.634     0.380
   7   3p1/2  1/2   1   4      -2.09557146         6382.609    -0.379
   7   3p3/2  3/2  -2   3      -2.03178162         3604.958     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.085
                                      (S)             5.111
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000894

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21556986     -2312160.585    -0.990
   8   1s1/2  1/2  -1   2    -430.21559520      2312158.993     0.990
                                                     -1.592     0.000

   8   2s1/2 -1/2  -1   7     -48.05673184      -209134.166    -0.998
   8   2s1/2  1/2  -1   3     -48.06653922       209079.390     0.998
                                                    -54.776     0.000

   8   2p3/2 -3/2  -2   9     -40.11230263       -35190.671    -0.998
   8   2p3/2 -1/2  -2   4     -40.11484083       -11611.685    -0.343
   8   2p1/2 -1/2   1   5     -40.75099407       -61994.555     0.342
   8   2p3/2  1/2  -2   3     -40.11739897        11849.921     0.322
   8   2p1/2  1/2   1   3     -40.74849281        61765.708    -0.321
   8   2p3/2  3/2  -2   3     -40.11997752        35181.421     0.998
                                                      0.140     0.000

   8   3s1/2 -1/2  -1  11      -4.48931519       -29939.066    -1.000
   8   3s1/2  1/2  -1   3      -4.51230306        29963.123     1.000
                                                     24.056    -0.000

   8   3p3/2 -3/2  -2  13      -2.38202983        -4284.734    -1.000
   8   3p3/2 -1/2  -2   4      -2.38817276        -1210.356    -0.552
   8   3p1/2 -1/2   1   5      -2.47501124        -7788.968     0.552
   8   3p3/2  1/2  -2   4      -2.39534773         1933.233     0.044
   8   3p1/2  1/2   1   4      -2.46780168         7060.659    -0.044
   8   3p3/2  3/2  -2   3      -2.40436156         4290.167     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -32.170
                                      (S)           -32.312
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002105


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321281898
                  INT       -0.0321281898     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003748881
                  INT       -0.0003748881     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000053977
                  INT        0.0000053977     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282427271
                  INT       -0.0282427271     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006125832
                  INT       -0.0006125832     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001879821
                  INT       -0.0001879821     RAT   1.0000000000
 IT   3  charge   DNS       -0.0034353964
                  INT       -0.0034353964     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026923290
                  INT       -0.0026923290     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000431644
                  INT       -0.0000431644     RAT   1.0000000000
 IT   4  charge   DNS        0.0129056808
                  INT        0.0129056808     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017285484
                  INT       -0.0017285484     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000736746
                  INT        0.0000736746     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327249638
                  INT       -0.0327249638     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002676374
                  INT       -0.0002676374     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000092580
                  INT       -0.0000092580     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482968522
                  INT       -0.0482968522     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017188931
                  INT       -0.0017188931     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000611962
                  INT       -0.0000611962     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396196067
                  INT       -0.0396196067     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031491550
                  INT       -0.0031491550     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000203999
                  INT       -0.0000203999     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220670045
                  INT       -0.0220670045     RAT   1.0000000000
 IT   8  spin     DNS        0.0038670731
                  INT        0.0038670731     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003443737
                  INT       -0.0003443737     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0006195590
 <SCF>:     TOTDOSEF    31.3801723523  TOTDOSEFX   31.3801723523

 <CHRDNS>:  TOTNOS       9.0006195590  DQ           0.0006195590
 <CHRDNS>:  TOTDOS      31.3801723523  TOTDOSX     31.3801723523


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00061956 els.
 E_F CORRECTION     -0.00001974
 NEW FERMI ENERGY    0.69875296


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1417   1.0515    0.0014  -0.0011  -0.00000  0.00000    -2.87 s      0.13
  p    1.6273   1.5356   -0.0192  -0.0046   0.00093  0.00000     0.02 ns     0.00
  d    1.5460   0.3249    0.0032   0.0008  -0.00339 -0.00005    -0.01 cor    0.13
  f    0.3751   0.0597   -0.0029   0.0004  -0.00083  0.00001   -0.01
 sum   3.6900   2.9717   -0.0175  -0.0045  -0.00329 -0.00004    -2.86 v+c   -2.73
 E_band         1.28610755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1810   0.5633   -0.0009  -0.0013   0.00000  0.00000    -6.21 s      1.60
  p    2.7380   0.6654   -0.1061  -0.0010   0.00111 -0.00005    -0.05 ns    -0.01
  d   16.9751   2.6028   -0.4368  -0.0175   0.02714 -0.00070    -0.09 cor    1.59
  f    0.3880   0.0666   -0.0030   0.0003  -0.00073  0.00001   -0.00
 sum  20.2821   3.8980   -0.5468  -0.0194   0.02753 -0.00074    -6.35 v+c   -4.76
 E_band         2.21280707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1759   0.6059   -0.0005  -0.0016   0.00000  0.00000    -7.99 s      4.24
  p    2.5604   0.7309   -0.0934  -0.0021   0.00125 -0.00003    -0.02 ns    -0.02
  d   18.2146   3.5913   -0.2549  -0.0471   0.03033  0.00022     0.22 cor    4.21
  f    0.3738   0.0634   -0.0029   0.0003  -0.00073  0.00001   -0.00
 sum  21.3247   4.9915   -0.3517  -0.0504   0.03085  0.00019    -7.79 v+c   -3.58
 E_band         2.86262631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   0.6389   -0.0010   0.0010   0.00000 -0.00000     7.06 s    -20.85
  p    2.4989   0.7717   -0.0969   0.0017   0.00144 -0.00006    -0.09 ns     0.09
  d   17.2843   4.6001   -0.8662   0.1365   0.08749 -0.00148    -1.11 cor  -20.76
  f    0.3602   0.0605   -0.0022   0.0004  -0.00069  0.00001   -0.01
 sum  20.3190   6.0712   -0.9663   0.1396   0.08824 -0.00153     5.85 v+c  -14.91
 E_band         3.49861161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2374   1.0417    0.0043  -0.0010  -0.00000  0.00000    -2.64 s      0.11
  p    1.5624   1.5397   -0.0146  -0.0040   0.00051  0.00001     0.02 ns     0.00
  d    1.9449   0.3653   -0.0406   0.0007  -0.00390 -0.00010    -0.01 cor    0.11
  f    0.3532   0.0623   -0.0094   0.0002  -0.00090 -0.00000   -0.00
 sum   4.0979   3.0090   -0.0603  -0.0041  -0.00429 -0.00010    -2.63 v+c   -2.52
 E_band         1.26762420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.5531    0.0007  -0.0011  -0.00000  0.00000    -5.43 s      2.30
  p    2.2130   0.7195   -0.0708  -0.0015   0.00075 -0.00001    -0.00 ns    -0.02
  d   12.4754   2.5917   -0.1717  -0.0216   0.00938 -0.00029    -0.00 cor    2.29
  f    0.3849   0.0684   -0.0100   0.0002  -0.00095 -0.00000   -0.00
 sum  15.2984   3.9327   -0.2518  -0.0240   0.00918 -0.00031    -5.44 v+c   -3.15
 E_band         2.16575845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2264   0.5939    0.0011  -0.0015  -0.00000  0.00000    -7.28 s      5.11
  p    2.1088   0.7786   -0.0623  -0.0023   0.00072 -0.00001     0.02 ns    -0.03
  d   17.2125   3.5858   -0.0582  -0.0519   0.00599  0.00033     0.26 cor    5.08
  f    0.3695   0.0654   -0.0097   0.0002  -0.00092 -0.00000   -0.00
 sum  19.9172   5.0237   -0.1291  -0.0555   0.00580  0.00033    -7.01 v+c   -1.92
 E_band         2.80914661 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2318   0.6231    0.0008   0.0024  -0.00000 -0.00000    14.44 s    -32.31
  p    2.0913   0.8113   -0.0683   0.0034   0.00088 -0.00005    -0.09 ns     0.14
  d   21.2367   4.6071    0.1654   0.2773   0.12100 -0.00399    -2.69 cor  -32.17
  f    0.3549   0.0625   -0.0087   0.0004  -0.00087  0.00000   -0.00
 sum  23.9147   6.1039    0.0892   0.2834   0.12102 -0.00404    11.65 v+c  -20.52
 E_band         3.45815856 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3802   9.0000             0.0632           -0.00145
 E_band         4.88561618 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971650715323163     
 <SCF>:   QEL    21.898049697595617     
 <SCF>:   QEL    22.991506857822351     
 <SCF>:   QEL    24.071186332852072     
 <SCF>:   QEL    13.009048203452418     
 <SCF>:   QEL    21.932703723993864     
 <SCF>:   QEL    23.023741232201015     
 <SCF>:   QEL    24.103947345773253     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97165  -0.02835   0.00000    1  -0.00609   0.00427
       2   721  22  21.89805  -0.10195   0.00000    1  -0.00609   0.00427
       3   721  23  22.99151  -0.00849  -0.00000    1  -0.00609   0.00427
       4   721  24  24.07119   0.07119  -0.00000    1  -0.00609   0.00427
       5   721  13  13.00905   0.00905  -0.00000    2   0.00609  -0.00427
       6   721  22  21.93270  -0.06730   0.00000    2   0.00609  -0.00427
       7   721  23  23.02374   0.02374  -0.00000    2   0.00609  -0.00427
       8   721  24  24.10395   0.10395  -0.00000    2   0.00609  -0.00427

     total energy       -3090.30098826

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750782
 *******************************************************************************

     rms-error for type  1:  V =  1.5430D-03     B =  5.2763D-04
     rms-error for type  2:  V =  5.3137D-03     B =  5.4786D-04
     rms-error for type  3:  V =  4.0904D-03     B =  7.7434D-04
     rms-error for type  4:  V =  5.5231D-03     B =  1.1005D-02
     rms-error for type  5:  V =  2.7663D-03     B =  6.1292D-04
     rms-error for type  6:  V =  1.1431D-03     B =  5.0891D-04
     rms-error for type  7:  V =  1.8066D-03     B =  3.0629D-04
     rms-error for type  8:  V =  2.0443D-03     B =  7.3248D-03
     iter.  23     average:  V =  5.5231D-03     B =  1.1005D-02

     execution time for last iteration        11.924 sec


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


 *******************************************************************************
  23 ERR 0.552E-02 0.110E-01 EF  0.69875 -0.00002 D  31.380 M   0.0632  -0.0014
     ETOT      -3090.30098826    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389189     2     2    core     -
          Al     1  13   2  s  1/2      -6.752678     2     4    core     -
          Al     1  13   2  p  1/2      -3.995749
          Al     1  13   2  p  3/2      -3.963424     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623945     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135636     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691359
          Ti     2  22   2  p  3/2     -31.268367     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372953     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688900
          Ti     2  22   3  p  3/2      -1.640785     6    18    core     -

          V      3  23   1  s  1/2    -392.031558     2     2    core     -
          V      3  23   2  s  1/2     -42.988104     2     4    core     -
          V      3  23   2  p  1/2     -36.112311
          V      3  23   2  p  3/2     -35.592029     6    10    core     -
          V      3  23   3  s  1/2      -3.935518     2    12    core     -
          V      3  23   3  p  1/2      -2.079262
          V      3  23   3  p  3/2      -2.017824     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201482     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048878     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736820
          Cr     4  24   2  p  3/2     -40.103249     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490407     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460089
          Cr     4  24   3  p  3/2      -2.383386     6    18    core     -

          Al     5  13   1  s  1/2    -109.408449     2     2    core     -
          Al     5  13   2  s  1/2      -6.766850     2     4    core     -
          Al     5  13   2  p  1/2      -4.010094
          Al     5  13   2  p  3/2      -3.977744     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644670     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157969     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713517
          Ti     6  22   2  p  3/2     -31.290533     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389983     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704572
          Ti     6  22   3  p  3/2      -1.656321     6    18    core     -

          V      7  23   1  s  1/2    -392.051535     2     2    core     -
          V      7  23   2  s  1/2     -43.008400     2     4    core     -
          V      7  23   2  p  1/2     -36.132566
          V      7  23   2  p  3/2     -35.612285     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094962
          V      7  23   3  p  3/2      -2.033414     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214445     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060853     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748885
          Cr     8  24   2  p  3/2     -40.115306     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500828     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469999
          Cr     8  24   3  p  3/2      -2.393229     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38922453      -345271.302    -0.997
   1   1s1/2  1/2  -1   2    -109.38915272       345271.433     0.997
                                                      0.131    -0.000

   1   2s1/2 -1/2  -1  12      -6.75272062       -23338.428    -1.000
   1   2s1/2  1/2  -1   3      -6.75263442        23338.425     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96347668        -3544.167    -1.000
   1   2p3/2 -1/2  -2   4      -3.96344159        -1184.618    -0.330
   1   2p1/2 -1/2   1   5      -3.99573187        -6002.466     0.330
   1   2p3/2  1/2  -2   3      -3.96340657         1178.195     0.336
   1   2p1/2  1/2   1   3      -3.99576686         6008.874    -0.336
   1   2p3/2  3/2  -2   3      -3.96337163         3544.182     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.127
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62395157     -1761354.086    -0.992
   2   1s1/2  1/2  -1   2    -355.62393774      1761354.088     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13581000      -154127.126    -0.999
   2   2s1/2  1/2  -1   3     -38.13546161       154128.961     0.999
                                                      1.835    -0.000

   2   2p3/2 -3/2  -2  10     -31.26850647       -25845.851    -0.998
   2   2p3/2 -1/2  -2   3     -31.26841351        -8620.097    -0.332
   2   2p1/2 -1/2   1   5     -31.69131379       -45062.698     0.331
   2   2p3/2  1/2  -2   3     -31.26832059         8610.584     0.333
   2   2p1/2  1/2   1   3     -31.69140497        45071.895    -0.333
   2   2p3/2  3/2  -2   3     -31.26822771        25846.164     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37346371       -21225.252    -1.000
   2   3s1/2  1/2  -1   3      -3.37244194        21225.065     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.64129241        -2967.320    -1.000
   2   3p3/2 -1/2  -2   4      -1.64094924        -1007.215    -0.314
   2   3p1/2 -1/2   1   5      -1.68873528        -5170.562     0.314
   2   3p3/2  1/2  -2   3      -1.64061093          972.060     0.352
   2   3p1/2  1/2   1   3      -1.68907394         5205.755    -0.352
   2   3p3/2  3/2  -2   3      -1.64027729         2967.272     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.637
                                      (S)             1.650
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000842

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03157024     -2023731.703    -0.991
   3   1s1/2  1/2  -1   2    -392.03154601      2023731.858     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.98865675      -180152.520    -0.998
   3   2s1/2  1/2  -1   3     -42.98755185       180158.494     0.998
                                                      5.974    -0.000

   3   2p3/2 -3/2  -2   9     -35.59246695       -30275.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.59217471       -10106.120    -0.331
   3   2p1/2 -1/2   1   5     -36.11216801       -52998.759     0.330
   3   2p3/2  1/2  -2   3     -35.59188279        10077.648     0.334
   3   2p1/2  1/2   1   3     -36.11245401        53026.206    -0.333
   3   2p3/2  3/2  -2   3     -35.59159120        30276.051     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93695717       -25390.376    -1.000
   3   3s1/2  1/2  -1   3      -3.93407912        25388.641     1.000
                                                     -1.735     0.000

   3   3p3/2 -3/2  -2  14      -2.01923644        -3599.841    -1.000
   3   3p3/2 -1/2  -2   4      -2.01826536        -1249.552    -0.291
   3   3p1/2 -1/2   1   5      -2.07881947        -6272.947     0.291
   3   3p3/2  1/2  -2   4      -2.01732454         1156.442     0.373
   3   3p1/2  1/2   1   4      -2.07976282         6366.443    -0.373
   3   3p3/2  3/2  -2   3      -2.01641132         3599.444     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.370
                                      (S)             4.394
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000900

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20148584     -2312157.312    -0.990
   4   1s1/2  1/2  -1   2    -430.20147820      2312156.417     0.990
                                                     -0.894     0.000

   4   2s1/2 -1/2  -1   7     -48.04598149      -209120.353    -0.998
   4   2s1/2  1/2  -1   3     -48.05177482       209087.783     0.998
                                                    -32.570     0.000

   4   2p3/2 -3/2  -2   9     -40.10098685       -35188.188    -0.998
   4   2p3/2 -1/2  -2   4     -40.10248807       -11658.998    -0.339
   4   2p1/2 -1/2   1   5     -40.73756425       -61947.885     0.338
   4   2p3/2  1/2  -2   3     -40.10399625        11799.436     0.326
   4   2p1/2  1/2   1   3     -40.73608991        61813.027    -0.325
   4   2p3/2  3/2  -2   3     -40.10551148        35182.690     0.998
                                                      0.083     0.000

   4   3s1/2 -1/2  -1  11      -4.48363104       -29930.598    -1.000
   4   3s1/2  1/2  -1   3      -4.49718393        29945.418     1.000
                                                     14.820    -0.000

   4   3p3/2 -3/2  -2  13      -2.37681343        -4282.450    -1.000
   4   3p3/2 -1/2  -2   4      -2.38072231        -1270.032    -0.472
   4   3p1/2 -1/2   1   5      -2.46276384        -7721.486     0.472
   4   3p3/2  1/2  -2   4      -2.38504733         1688.023     0.169
   4   3p1/2  1/2   1   4      -2.45841751         7300.146    -0.169
   4   3p3/2  3/2  -2   3      -2.38995846         4285.800     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.560
                                      (S)           -18.644
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001440

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40848209      -345274.315    -0.997
   5   1s1/2  1/2  -1   2    -109.40841611       345274.424     0.997
                                                      0.109    -0.000

   5   2s1/2 -1/2  -1  12      -6.76688919       -23349.107    -1.000
   5   2s1/2  1/2  -1   3      -6.76681045        23349.106     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97779134        -3546.723    -1.000
   5   2p3/2 -1/2  -2   4      -3.97775941        -1185.178    -0.331
   5   2p1/2 -1/2   1   5      -4.01007789        -6007.043     0.330
   5   2p3/2  1/2  -2   3      -3.97772754         1179.333     0.336
   5   2p1/2  1/2   1   3      -4.01010973         6012.874    -0.336
   5   2p3/2  3/2  -2   3      -3.97769574         3546.737     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.107
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64467677     -1761352.804    -0.992
   6   1s1/2  1/2  -1   2    -355.64466276      1761352.844     0.992
                                                      0.040    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820428      -154126.157    -0.999
   6   2s1/2  1/2  -1   3     -38.15773277       154128.666     0.999
                                                      2.510    -0.000

   6   2p3/2 -3/2  -2  10     -31.29072167       -25845.395    -0.998
   6   2p3/2 -1/2  -2   3     -31.29059598        -8621.641    -0.332
   6   2p1/2 -1/2   1   5     -31.71345586       -45060.362     0.331
   6   2p3/2  1/2  -2   3     -31.29047036         8608.781     0.334
   6   2p1/2  1/2   1   3     -31.71357911        45072.791    -0.333
   6   2p3/2  3/2  -2   3     -31.29034481        25845.822     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39067686       -21254.166    -1.000
   6   3s1/2  1/2  -1   3      -3.38928859        21253.910     1.000
                                                     -0.256     0.000

   6   3p3/2 -3/2  -2  14      -1.65701073        -2973.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65654213        -1016.176    -0.307
   6   3p1/2 -1/2   1   5      -1.70435034        -5175.140     0.307
   6   3p3/2  1/2  -2   4      -1.65608255          968.434     0.358
   6   3p1/2  1/2   1   4      -1.70481040         5222.936    -0.358
   6   3p3/2  3/2  -2   3      -1.65563148         2973.909     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.278
                                      (S)             2.294
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05154600     -2023732.132    -0.991
   7   1s1/2  1/2  -1   2    -392.05152318      2023732.327     0.991
                                                      0.194    -0.000

   7   2s1/2 -1/2  -1   7     -43.00905937      -180152.476    -0.998
   7   2s1/2  1/2  -1   3     -43.00774134       180159.633     0.998
                                                      7.158    -0.000

   7   2p3/2 -3/2  -2   9     -35.61280615       -30274.927    -0.998
   7   2p3/2 -1/2  -2   3     -35.61245801       -10108.849    -0.331
   7   2p1/2 -1/2   1   5     -36.13239576       -52996.090     0.330
   7   2p3/2  1/2  -2   3     -35.61211032        10074.939     0.334
   7   2p1/2  1/2   1   3     -36.13273636        53028.774    -0.334
   7   2p3/2  3/2  -2   3     -35.61176308        30276.139     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95386671       -25412.774    -1.000
   7   3s1/2  1/2  -1   3      -3.95044407        25410.619     1.000
                                                     -2.155     0.000

   7   3p3/2 -3/2  -2  14      -2.03509197        -3605.269    -1.000
   7   3p3/2 -1/2  -2   4      -2.03393168        -1261.372    -0.283
   7   3p1/2 -1/2   1   5      -2.09444283        -6272.023     0.283
   7   3p3/2  1/2  -2   4      -2.03281436         1150.748     0.380
   7   3p1/2  1/2   1   4      -2.09556327         6383.131    -0.380
   7   3p3/2  3/2  -2   3      -2.03173558         3604.774     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.171
                                      (S)             5.197
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000909

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21443348     -2312160.194    -0.990
   8   1s1/2  1/2  -1   2    -430.21445572      2312158.674     0.990
                                                     -1.520     0.000

   8   2s1/2 -1/2  -1   7     -48.05614471      -209132.000    -0.998
   8   2s1/2  1/2  -1   3     -48.06556111       209079.382     0.998
                                                    -52.618     0.000

   8   2p3/2 -3/2  -2   9     -40.11162230       -35190.267    -0.998
   8   2p3/2 -1/2  -2   4     -40.11405975       -11616.210    -0.343
   8   2p1/2 -1/2   1   5     -40.75010428       -61989.757     0.342
   8   2p3/2  1/2  -2   3     -40.11651557        11844.916     0.322
   8   2p1/2  1/2   1   3     -40.74770309        61770.072    -0.321
   8   2p3/2  3/2  -2   3     -40.11899019        35181.382     0.998
                                                      0.134     0.000

   8   3s1/2 -1/2  -1  11      -4.48979938       -29937.870    -1.000
   8   3s1/2  1/2  -1   3      -4.51185682        29961.106     1.000
                                                     23.236    -0.000

   8   3p3/2 -3/2  -2  13      -2.38251785        -4284.544    -1.000
   8   3p3/2 -1/2  -2   4      -2.38845594        -1214.762    -0.545
   8   3p1/2 -1/2   1   5      -2.47478996        -7783.871     0.545
   8   3p3/2  1/2  -2   4      -2.39535872         1906.883     0.057
   8   3p1/2  1/2   1   4      -2.46785378         7086.504    -0.057
   8   3p3/2  3/2  -2   3      -2.40394125         4289.792     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -30.767
                                      (S)           -30.902
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002017


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321263620
                  INT       -0.0321263620     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003472390
                  INT       -0.0003472390     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049137
                  INT        0.0000049137     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282203853
                  INT       -0.0282203853     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006428710
                  INT       -0.0006428710     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001740361
                  INT       -0.0001740361     RAT   1.0000000000
 IT   3  charge   DNS       -0.0034121290
                  INT       -0.0034121290     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026744384
                  INT       -0.0026744384     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000336346
                  INT       -0.0000336346     RAT   1.0000000000
 IT   4  charge   DNS        0.0129739316
                  INT        0.0129739316     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017542992
                  INT       -0.0017542992     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000689413
                  INT        0.0000689413     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327221264
                  INT       -0.0327221264     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002535242
                  INT       -0.0002535242     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000087500
                  INT       -0.0000087500     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482806917
                  INT       -0.0482806917     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016221005
                  INT       -0.0016221005     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000546498
                  INT       -0.0000546498     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396086905
                  INT       -0.0396086905     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029355883
                  INT       -0.0029355883     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000167925
                  INT       -0.0000167925     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220509154
                  INT       -0.0220509154     RAT   1.0000000000
 IT   8  spin     DNS        0.0039122658
                  INT        0.0039122658     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003312037
                  INT       -0.0003312037     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0008260388
 <SCF>:     TOTDOSEF    31.3685704424  TOTDOSEFX   31.3685704424

 <CHRDNS>:  TOTNOS       9.0008260388  DQ           0.0008260388
 <CHRDNS>:  TOTDOS      31.3685704424  TOTDOSX     31.3685704424


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00082604 els.
 E_F CORRECTION     -0.00002633
 NEW FERMI ENERGY    0.69872662


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1417   1.0516    0.0014  -0.0010  -0.00000  0.00000    -2.65 s      0.13
  p    1.6269   1.5356   -0.0158  -0.0043   0.00088  0.00000     0.02 ns     0.00
  d    1.5457   0.3249    0.0041   0.0007  -0.00320 -0.00005    -0.01 cor    0.13
  f    0.3749   0.0597   -0.0024   0.0004  -0.00079  0.00001   -0.01
 sum   3.6892   2.9718   -0.0127  -0.0042  -0.00311 -0.00004    -2.65 v+c   -2.52
 E_band         1.28608126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1810   0.5633   -0.0007  -0.0012   0.00000  0.00000    -5.86 s      1.65
  p    2.7377   0.6654   -0.0966  -0.0010   0.00105 -0.00004    -0.05 ns    -0.01
  d   16.9762   2.6028   -0.4228  -0.0173   0.02654 -0.00064    -0.08 cor    1.64
  f    0.3879   0.0666   -0.0025   0.0003  -0.00070  0.00001   -0.00
 sum  20.2828   3.8981   -0.5226  -0.0192   0.02690 -0.00068    -5.99 v+c   -4.36
 E_band         2.21275563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   0.6060   -0.0003  -0.0015   0.00000  0.00000    -7.70 s      4.39
  p    2.5599   0.7310   -0.0843  -0.0021   0.00118 -0.00003    -0.01 ns    -0.02
  d   18.2115   3.5912   -0.2332  -0.0472   0.02788  0.00027     0.23 cor    4.37
  f    0.3737   0.0634   -0.0024   0.0003  -0.00070  0.00001   -0.00
 sum  21.3210   4.9916   -0.3202  -0.0506   0.02837  0.00025    -7.48 v+c   -3.11
 E_band         2.86252703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   0.6389   -0.0007   0.0008   0.00000 -0.00000     6.10 s    -18.64
  p    2.4986   0.7717   -0.0874   0.0013   0.00135 -0.00006    -0.08 ns     0.08
  d   17.2716   4.6002   -0.7751   0.1212   0.07956 -0.00132    -0.99 cor  -18.56
  f    0.3601   0.0605   -0.0018   0.0004  -0.00066  0.00001   -0.00
 sum  20.3059   6.0713   -0.8650   0.1238   0.08026 -0.00137     5.02 v+c  -13.54
 E_band         3.49865783 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2374   1.0417    0.0043  -0.0009  -0.00000  0.00000    -2.32 s      0.11
  p    1.5622   1.5396   -0.0117  -0.0037   0.00046  0.00001     0.02 ns     0.00
  d    1.9450   0.3653   -0.0375   0.0005  -0.00351 -0.00010    -0.01 cor    0.11
  f    0.3531   0.0623   -0.0086   0.0002  -0.00082 -0.00000   -0.00
 sum   4.0976   3.0089   -0.0535  -0.0039  -0.00387 -0.00009    -2.31 v+c   -2.21
 E_band         1.26753513 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.5531    0.0010  -0.0010  -0.00000  0.00000    -5.08 s      2.29
  p    2.2125   0.7195   -0.0631  -0.0015   0.00067 -0.00001     0.00 ns    -0.02
  d   12.4709   2.5914   -0.1434  -0.0206   0.00833 -0.00025     0.00 cor    2.28
  f    0.3849   0.0685   -0.0091   0.0002  -0.00087 -0.00000   -0.00
 sum  15.2932   3.9324   -0.2146  -0.0230   0.00813 -0.00026    -5.08 v+c   -2.80
 E_band         2.16551674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2263   0.5939    0.0014  -0.0014  -0.00000  0.00000    -6.96 s      5.20
  p    2.1082   0.7786   -0.0551  -0.0023   0.00065 -0.00000     0.02 ns    -0.03
  d   17.2055   3.5857   -0.0343  -0.0506   0.00473  0.00037     0.27 cor    5.17
  f    0.3694   0.0654   -0.0089   0.0002  -0.00084 -0.00000   -0.00
 sum  19.9094   5.0237   -0.0970  -0.0542   0.00454  0.00036    -6.67 v+c   -1.50
 E_band         2.80897010 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2317   0.6231    0.0010   0.0023  -0.00000 -0.00000    13.98 s    -30.90
  p    2.0909   0.8112   -0.0609   0.0032   0.00080 -0.00004    -0.09 ns     0.14
  d   21.2252   4.6073    0.1722   0.2675   0.11626 -0.00383    -2.59 cor  -30.77
  f    0.3548   0.0625   -0.0079   0.0003  -0.00080  0.00000   -0.00
 sum  23.9026   6.1040    0.1044   0.2732   0.11626 -0.00388    11.31 v+c  -19.46
 E_band         3.45815831 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3686   9.0000             0.0574           -0.00132
 E_band         4.88543880 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971768159658364     
 <SCF>:   QEL    21.898137577346684     
 <SCF>:   QEL    22.991615575442871     
 <SCF>:   QEL    24.071285820555680     
 <SCF>:   QEL    13.008912257269122     
 <SCF>:   QEL    21.932449425898547     
 <SCF>:   QEL    23.023710176767121     
 <SCF>:   QEL    24.104001430015202     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97177  -0.02823   0.00000    1  -0.00599   0.00419
       2   721  22  21.89814  -0.10186  -0.00000    1  -0.00599   0.00419
       3   721  23  22.99162  -0.00838  -0.00000    1  -0.00599   0.00419
       4   721  24  24.07129   0.07129  -0.00000    1  -0.00599   0.00419
       5   721  13  13.00891   0.00891   0.00000    2   0.00599  -0.00419
       6   721  22  21.93245  -0.06755  -0.00000    2   0.00599  -0.00419
       7   721  23  23.02371   0.02371  -0.00000    2   0.00599  -0.00419
       8   721  24  24.10400   0.10400   0.00000    2   0.00599  -0.00419

     total energy       -3090.30100180

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750786
 *******************************************************************************

     rms-error for type  1:  V =  5.7840D-04     B =  5.9881D-04
     rms-error for type  2:  V =  4.0947D-03     B =  3.8634D-04
     rms-error for type  3:  V =  2.3221D-03     B =  4.6017D-04
     rms-error for type  4:  V =  5.6299D-03     B =  9.7094D-03
     rms-error for type  5:  V =  5.7793D-04     B =  6.1893D-04
     rms-error for type  6:  V =  1.7169D-03     B =  6.7096D-04
     rms-error for type  7:  V =  4.4299D-04     B =  5.1696D-04
     rms-error for type  8:  V =  3.1063D-03     B =  6.3948D-03
     iter.  24     average:  V =  5.6299D-03     B =  9.7094D-03

     execution time for last iteration        11.928 sec


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


 *******************************************************************************
  24 ERR 0.563E-02 0.971E-02 EF  0.69873 -0.00003 D  31.369 M   0.0574  -0.0013
     ETOT      -3090.30100180    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389195     2     2    core     -
          Al     1  13   2  s  1/2      -6.752657     2     4    core     -
          Al     1  13   2  p  1/2      -3.995723
          Al     1  13   2  p  3/2      -3.963398     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624014     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135469     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691217
          Ti     2  22   2  p  3/2     -31.268223     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372848     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688813
          Ti     2  22   3  p  3/2      -1.640700     6    18    core     -

          V      3  23   1  s  1/2    -392.032048     2     2    core     -
          V      3  23   2  s  1/2     -42.988215     2     4    core     -
          V      3  23   2  p  1/2     -36.112466
          V      3  23   2  p  3/2     -35.592181     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079222
          V      3  23   3  p  3/2      -2.017784     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202985     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049553     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737603
          Cr     4  24   2  p  3/2     -40.104024     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490433     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460109
          Cr     4  24   3  p  3/2      -2.383402     6    18    core     -

          Al     5  13   1  s  1/2    -109.408587     2     2    core     -
          Al     5  13   2  s  1/2      -6.766935     2     4    core     -
          Al     5  13   2  p  1/2      -4.010174
          Al     5  13   2  p  3/2      -3.977823     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644759     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157856     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713425
          Ti     6  22   2  p  3/2     -31.290440     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389909     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704510
          Ti     6  22   3  p  3/2      -1.656261     6    18    core     -

          V      7  23   1  s  1/2    -392.051926     2     2    core     -
          V      7  23   2  s  1/2     -43.008484     2     4    core     -
          V      7  23   2  p  1/2     -36.132685
          V      7  23   2  p  3/2     -35.612401     6    10    core     -
          V      7  23   3  s  1/2      -3.952119     2    12    core     -
          V      7  23   3  p  1/2      -2.094931
          V      7  23   3  p  3/2      -2.033383     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215737     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061413     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749540
          Cr     8  24   2  p  3/2     -40.115954     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500861     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470029
          Cr     8  24   3  p  3/2      -2.393257     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38922791      -345271.472    -0.997
   1   1s1/2  1/2  -1   2    -109.38916147       345271.594     0.997
                                                      0.122    -0.000

   1   2s1/2 -1/2  -1  12      -6.75269726       -23338.359    -1.000
   1   2s1/2  1/2  -1   3      -6.75261751        23338.356     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96344627        -3544.157    -1.000
   1   2p3/2 -1/2  -2   4      -3.96341377        -1184.375    -0.331
   1   2p1/2 -1/2   1   5      -3.99570651        -6002.686     0.330
   1   2p3/2  1/2  -2   3      -3.96338133         1178.426     0.336
   1   2p1/2  1/2   1   3      -3.99573892         6008.622    -0.336
   1   2p3/2  3/2  -2   3      -3.96334896         3544.170     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62402112     -1761354.470    -0.992
   2   1s1/2  1/2  -1   2    -355.62400761      1761354.479     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.13564433      -154127.457    -0.999
   2   2s1/2  1/2  -1   3     -38.13529422       154129.304     0.999
                                                      1.848    -0.000

   2   2p3/2 -3/2  -2  10     -31.26836324       -25845.935    -0.998
   2   2p3/2 -1/2  -2   3     -31.26826979        -8620.150    -0.332
   2   2p1/2 -1/2   1   5     -31.69117119       -45062.823     0.331
   2   2p3/2  1/2  -2   3     -31.26817638         8610.588     0.333
   2   2p1/2  1/2   1   3     -31.69126285        45072.068    -0.333
   2   2p3/2  3/2  -2   3     -31.26808301        25846.250     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37336223       -21224.695    -1.000
   2   3s1/2  1/2  -1   3      -3.37233361        21224.508     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.64121083        -2967.201    -1.000
   2   3p3/2 -1/2  -2   4      -1.64086527        -1007.304    -0.314
   2   3p1/2 -1/2   1   5      -1.68864715        -5170.230     0.314
   2   3p3/2  1/2  -2   3      -1.64052464          971.907     0.352
   2   3p1/2  1/2   1   3      -1.68898813         5205.664    -0.352
   2   3p3/2  3/2  -2   3      -1.64018874         2967.153     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:  0.00000854

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03205917     -2023732.281    -0.991
   3   1s1/2  1/2  -1   2    -392.03203622      2023732.442     0.991
                                                      0.161    -0.000

   3   2s1/2 -1/2  -1   7     -42.98878048      -180153.172    -0.998
   3   2s1/2  1/2  -1   3     -42.98764891       180159.303     0.998
                                                      6.131    -0.000

   3   2p3/2 -3/2  -2   9     -35.59262893       -30275.195    -0.998
   3   2p3/2 -1/2  -2   3     -35.59232981       -10106.512    -0.331
   3   2p1/2 -1/2   1   5     -36.11231958       -52998.728     0.330
   3   2p3/2  1/2  -2   3     -35.59203102        10077.370     0.334
   3   2p1/2  1/2   1   3     -36.11261230        53026.818    -0.333
   3   2p3/2  3/2  -2   3     -35.59173257        30276.232     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93694441       -25390.261    -1.000
   3   3s1/2  1/2  -1   3      -3.93399633        25388.467     1.000
                                                     -1.794     0.000

   3   3p3/2 -3/2  -2  14      -2.01923091        -3599.813    -1.000
   3   3p3/2 -1/2  -2   4      -2.01823570        -1250.816    -0.290
   3   3p1/2 -1/2   1   5      -2.07876939        -6271.606     0.290
   3   3p3/2  1/2  -2   4      -2.01727225         1155.458     0.374
   3   3p1/2  1/2   1   4      -2.07973546         6367.365    -0.374
   3   3p3/2  3/2  -2   3      -2.01633771         3599.402     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.473
                                      (S)             4.498
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000920

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20299000     -2312158.412    -0.990
   4   1s1/2  1/2  -1   2    -430.20298080      2312157.630     0.990
                                                     -0.782     0.000

   4   2s1/2 -1/2  -1   7     -48.04700041      -209120.321    -0.998
   4   2s1/2  1/2  -1   3     -48.05210571       209091.595     0.998
                                                    -28.726     0.000

   4   2p3/2 -3/2  -2   9     -40.10203066       -35188.279    -0.998
   4   2p3/2 -1/2  -2   4     -40.10335396       -11667.328    -0.338
   4   2p1/2 -1/2   1   5     -40.73825788       -61940.748     0.337
   4   2p3/2  1/2  -2   3     -40.10468267        11791.053     0.327
   4   2p1/2  1/2   1   3     -40.73695901        61821.945    -0.326
   4   2p3/2  3/2  -2   3     -40.10601686        35183.431     0.998
                                                      0.073     0.000

   4   3s1/2 -1/2  -1  11      -4.48446563       -29932.165    -1.000
   4   3s1/2  1/2  -1   3      -4.49640027        29945.335     1.000
                                                     13.170    -0.000

   4   3p3/2 -3/2  -2  14      -2.37761661        -4282.787    -1.000
   4   3p3/2 -1/2  -2   4      -2.38110461        -1284.216    -0.457
   4   3p1/2 -1/2   1   5      -2.46241622        -7707.432     0.457
   4   3p3/2  1/2  -2   4      -2.38492305         1651.271     0.190
   4   3p1/2  1/2   1   4      -2.45857884         7337.400    -0.189
   4   3p3/2  3/2  -2   3      -2.38918832         4285.765     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -16.264
                                      (S)           -16.338
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001261

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40861697      -345274.499    -0.997
   5   1s1/2  1/2  -1   2    -109.40855723       345274.600     0.997
                                                      0.101    -0.000

   5   2s1/2 -1/2  -1  12      -6.76697089       -23349.088    -1.000
   5   2s1/2  1/2  -1   3      -6.76689931        23349.089     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97786696        -3546.725    -1.000
   5   2p3/2 -1/2  -2   4      -3.97783787        -1184.916    -0.331
   5   2p1/2 -1/2   1   5      -4.01015919        -6007.307     0.331
   5   2p3/2  1/2  -2   3      -3.97780885         1179.592     0.336
   5   2p1/2  1/2   1   3      -4.01018820         6012.619    -0.335
   5   2p3/2  3/2  -2   3      -3.97777987         3546.738     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64476549     -1761353.148    -0.992
   6   1s1/2  1/2  -1   2    -355.64475230      1761353.190     0.992
                                                      0.043    -0.000

   6   2s1/2 -1/2  -1   8     -38.15808306      -154126.496    -0.999
   6   2s1/2  1/2  -1   3     -38.15762911       154128.916     0.999
                                                      2.420    -0.000

   6   2p3/2 -3/2  -2  10     -31.29062118       -25845.476    -0.998
   6   2p3/2 -1/2  -2   3     -31.29050017        -8621.426    -0.332
   6   2p1/2 -1/2   1   5     -31.71336605       -45060.722     0.331
   6   2p3/2  1/2  -2   3     -31.29037922         8609.044     0.334
   6   2p1/2  1/2   1   3     -31.71348471        45072.688    -0.333
   6   2p3/2  3/2  -2   3     -31.29025834        25845.887     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39057854       -21253.756    -1.000
   6   3s1/2  1/2  -1   3      -3.38924003        21253.512     1.000
                                                     -0.244     0.000

   6   3p3/2 -3/2  -2  14      -1.65692587        -2973.890    -1.000
   6   3p3/2 -1/2  -2   4      -1.65647423        -1015.231    -0.308
   6   3p1/2 -1/2   1   5      -1.70429618        -5175.918     0.308
   6   3p3/2  1/2  -2   4      -1.65603096          969.186     0.357
   6   3p1/2  1/2   1   4      -1.70473990         5222.012    -0.357
   6   3p3/2  3/2  -2   3      -1.65559562         2973.828     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.203
                                      (S)             2.219
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000988

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05193609     -2023732.623    -0.991
   7   1s1/2  1/2  -1   2    -392.05191520      2023732.817     0.991
                                                      0.194    -0.000

   7   2s1/2 -1/2  -1   7     -43.00913988      -180153.072    -0.998
   7   2s1/2  1/2  -1   3     -43.00782772       180160.212     0.998
                                                      7.140    -0.000

   7   2p3/2 -3/2  -2   9     -35.61291989       -30275.064    -0.998
   7   2p3/2 -1/2  -2   3     -35.61257349       -10108.809    -0.331
   7   2p1/2 -1/2   1   5     -36.13251557       -52996.409     0.330
   7   2p3/2  1/2  -2   3     -35.61222755        10075.068     0.334
   7   2p1/2  1/2   1   3     -36.13285444        53028.925    -0.334
   7   2p3/2  3/2  -2   3     -35.61188205        30276.272     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95382304       -25412.653    -1.000
   7   3s1/2  1/2  -1   3      -3.95041508        25410.487     1.000
                                                     -2.166     0.000

   7   3p3/2 -3/2  -2  14      -2.03505386        -3605.244    -1.000
   7   3p3/2 -1/2  -2   4      -2.03389893        -1261.078    -0.284
   7   3p1/2 -1/2   1   5      -2.09441390        -6272.264     0.283
   7   3p3/2  1/2  -2   4      -2.03278659         1150.948     0.380
   7   3p1/2  1/2   1   4      -2.09552938         6382.880    -0.380
   7   3p3/2  3/2  -2   3      -2.03171244         3604.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.142
                                      (S)             5.169
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000906

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21572608     -2312161.197    -0.990
   8   1s1/2  1/2  -1   2    -430.21574771      2312159.748     0.990
                                                     -1.448     0.000

   8   2s1/2 -1/2  -1   7     -48.05692093      -209132.436    -0.998
   8   2s1/2  1/2  -1   3     -48.06590582       209082.225     0.998
                                                    -50.211     0.000

   8   2p3/2 -3/2  -2   9     -40.11243877       -35190.426    -0.998
   8   2p3/2 -1/2  -2   4     -40.11476532       -11621.398    -0.342
   8   2p1/2 -1/2   1   5     -40.75070253       -61985.531     0.341
   8   2p3/2  1/2  -2   3     -40.11710860        11839.620     0.323
   8   2p1/2  1/2   1   3     -40.74841137        61775.915    -0.322
   8   2p3/2  3/2  -2   3     -40.11946900        35181.948     0.998
                                                      0.128     0.000

   8   3s1/2 -1/2  -1  11      -4.49034004       -29938.893    -1.000
   8   3s1/2  1/2  -1   3      -4.51138322        29961.120     1.000
                                                     22.227    -0.000

   8   3p3/2 -3/2  -2  13      -2.38303911        -4284.767    -1.000
   8   3p3/2 -1/2  -2   4      -2.38875091        -1220.031    -0.537
   8   3p1/2 -1/2   1   5      -2.47455180        -7778.716     0.537
   8   3p3/2  1/2  -2   4      -2.39535535         1878.872     0.070
   8   3p1/2  1/2   1   4      -2.46791541         7114.855    -0.070
   8   3p3/2  3/2  -2   3      -2.40347548         4289.787     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -29.304
                                      (S)           -29.432
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001927


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321163348
                  INT       -0.0321163348     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003192893
                  INT       -0.0003192893     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000044759
                  INT        0.0000044759     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282406644
                  INT       -0.0282406644     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006538386
                  INT       -0.0006538386     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001604621
                  INT       -0.0001604621     RAT   1.0000000000
 IT   3  charge   DNS       -0.0034028923
                  INT       -0.0034028923     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026420313
                  INT       -0.0026420313     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000245760
                  INT       -0.0000245760     RAT   1.0000000000
 IT   4  charge   DNS        0.0130614573
                  INT        0.0130614573     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017818562
                  INT       -0.0017818562     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000633155
                  INT        0.0000633155     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327155578
                  INT       -0.0327155578     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002383061
                  INT       -0.0002383061     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000081261
                  INT       -0.0000081261     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482563910
                  INT       -0.0482563910     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015161862
                  INT       -0.0015161862     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000480480
                  INT       -0.0000480480     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395833622
                  INT       -0.0395833622     RAT   1.0000000000
 IT   7  spin     DNS       -0.0027010040
                  INT       -0.0027010040     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000140046
                  INT       -0.0000140046     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220168310
                  INT       -0.0220168310     RAT   1.0000000000
 IT   8  spin     DNS        0.0039488729
                  INT        0.0039488729     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003175028
                  INT       -0.0003175028     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9995550364
 <SCF>:     TOTDOSEF    31.3743835375  TOTDOSEFX   31.3743835375

 <CHRDNS>:  TOTNOS       8.9995550364  DQ          -0.0004449636
 <CHRDNS>:  TOTDOS      31.3743835375  TOTDOSX     31.3743835375


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00044496 els.
 E_F CORRECTION      0.00001418
 NEW FERMI ENERGY    0.69874081


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1417   1.0516    0.0014  -0.0009  -0.00000  0.00000    -2.43 s      0.12
  p    1.6278   1.5356   -0.0126  -0.0040   0.00083  0.00000     0.02 ns     0.00
  d    1.5453   0.3249    0.0049   0.0006  -0.00300 -0.00005    -0.01 cor    0.12
  f    0.3749   0.0597   -0.0018   0.0004  -0.00074  0.00001   -0.01
 sum   3.6897   2.9718   -0.0081  -0.0039  -0.00291 -0.00004    -2.43 v+c   -2.31
 E_band         1.28613708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1810   0.5633   -0.0005  -0.0011   0.00000  0.00000    -5.50 s      1.67
  p    2.7398   0.6656   -0.0872  -0.0011   0.00098 -0.00004    -0.04 ns    -0.01
  d   16.9822   2.6028   -0.4098  -0.0169   0.02576 -0.00058    -0.07 cor    1.66
  f    0.3880   0.0666   -0.0019   0.0003  -0.00066  0.00001   -0.00
 sum  20.2910   3.8984   -0.4994  -0.0188   0.02609 -0.00062    -5.61 v+c   -3.96
 E_band         2.21290936 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1759   0.6060   -0.0001  -0.0015   0.00000  0.00000    -7.37 s      4.50
  p    2.5618   0.7312   -0.0754  -0.0021   0.00110 -0.00003    -0.01 ns    -0.02
  d   18.2221   3.5913   -0.2155  -0.0470   0.02543  0.00031     0.25 cor    4.47
  f    0.3737   0.0634   -0.0019   0.0003  -0.00066  0.00001   -0.00
 sum  21.3336   4.9918   -0.2929  -0.0503   0.02587  0.00029    -7.15 v+c   -2.67
 E_band         2.86269028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1757   0.6388   -0.0005   0.0007   0.00000 -0.00000     5.10 s    -16.34
  p    2.5008   0.7717   -0.0781   0.0010   0.00125 -0.00005    -0.07 ns     0.07
  d   17.2765   4.6000   -0.6834   0.1049   0.07119 -0.00115    -0.86 cor  -16.26
  f    0.3600   0.0605   -0.0013   0.0004  -0.00062  0.00001   -0.00
 sum  20.3130   6.0710   -0.7633   0.1069   0.07182 -0.00120     4.16 v+c  -12.10
 E_band         3.49878169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2373   1.0417    0.0042  -0.0008  -0.00000  0.00000    -1.99 s      0.10
  p    1.5628   1.5397   -0.0089  -0.0034   0.00040  0.00001     0.02 ns     0.00
  d    1.9456   0.3653   -0.0344   0.0003  -0.00311 -0.00009    -0.01 cor    0.10
  f    0.3532   0.0623   -0.0078   0.0001  -0.00074 -0.00000   -0.00
 sum   4.0990   3.0090   -0.0470  -0.0037  -0.00344 -0.00008    -1.98 v+c   -1.87
 E_band         1.26761166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.5531    0.0013  -0.0010  -0.00000  0.00000    -4.68 s      2.22
  p    2.2140   0.7196   -0.0556  -0.0015   0.00060 -0.00001     0.00 ns    -0.02
  d   12.4707   2.5914   -0.1143  -0.0193   0.00715 -0.00021     0.01 cor    2.20
  f    0.3850   0.0685   -0.0082   0.0001  -0.00078 -0.00000   -0.00
 sum  15.2946   3.9325   -0.1769  -0.0217   0.00697 -0.00022    -4.67 v+c   -2.47
 E_band         2.16561143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2263   0.5940    0.0016  -0.0013  -0.00000  0.00000    -6.56 s      5.17
  p    2.1096   0.7787   -0.0481  -0.0023   0.00057 -0.00000     0.02 ns    -0.03
  d   17.2044   3.5856   -0.0099  -0.0485   0.00341  0.00038     0.27 cor    5.14
  f    0.3696   0.0654   -0.0081   0.0001  -0.00076 -0.00000   -0.00
 sum  19.9099   5.0237   -0.0645  -0.0520   0.00322  0.00038    -6.27 v+c   -1.13
 E_band         2.80902734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2317   0.6230    0.0013   0.0022  -0.00000 -0.00000    13.53 s    -29.43
  p    2.0924   0.8112   -0.0538   0.0030   0.00072 -0.00004    -0.08 ns     0.13
  d   21.2203   4.6071    0.1768   0.2569   0.11101 -0.00366    -2.48 cor  -29.30
  f    0.3549   0.0625   -0.0072   0.0002  -0.00072 -0.00000   -0.00
 sum  23.8993   6.1038    0.1172   0.2623   0.11101 -0.00370    10.97 v+c  -18.34
 E_band         3.45830260 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3744   9.0000             0.0518           -0.00119
 E_band         4.88564144 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971762400964788     
 <SCF>:   QEL    21.898373177329415     
 <SCF>:   QEL    22.991834621063717     
 <SCF>:   QEL    24.071024915718631     
 <SCF>:   QEL    13.008959639923090     
 <SCF>:   QEL    21.932538398430218     
 <SCF>:   QEL    23.023704270477573     
 <SCF>:   QEL    24.103827639330472     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97176  -0.02824   0.00000    1  -0.00598   0.00419
       2   721  22  21.89837  -0.10163  -0.00000    1  -0.00598   0.00419
       3   721  23  22.99183  -0.00817  -0.00000    1  -0.00598   0.00419
       4   721  24  24.07102   0.07102  -0.00000    1  -0.00598   0.00419
       5   721  13  13.00896   0.00896   0.00000    2   0.00598  -0.00419
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00598  -0.00419
       7   721  23  23.02370   0.02370  -0.00000    2   0.00598  -0.00419
       8   721  24  24.10383   0.10383  -0.00000    2   0.00598  -0.00419

     total energy       -3090.30101277

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750797
 *******************************************************************************

     rms-error for type  1:  V =  7.1213D-04     B =  6.1400D-04
     rms-error for type  2:  V =  6.9119D-04     B =  2.2943D-04
     rms-error for type  3:  V =  1.3266D-03     B =  1.6218D-04
     rms-error for type  4:  V =  1.6743D-03     B =  8.5581D-03
     rms-error for type  5:  V =  2.9956D-04     B =  5.6698D-04
     rms-error for type  6:  V =  2.9948D-04     B =  8.0581D-04
     rms-error for type  7:  V =  2.6338D-04     B =  8.6069D-04
     rms-error for type  8:  V =  5.9897D-04     B =  5.6284D-03
     iter.  25     average:  V =  1.6743D-03     B =  8.5581D-03

     execution time for last iteration        11.947 sec


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


 *******************************************************************************
  25 ERR 0.167E-02 0.856E-02 EF  0.69874  0.00001 D  31.374 M   0.0518  -0.0012
     ETOT      -3090.30101277    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389198     2     2    core     -
          Al     1  13   2  s  1/2      -6.752639     2     4    core     -
          Al     1  13   2  p  1/2      -3.995700
          Al     1  13   2  p  3/2      -3.963375     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624052     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135327     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691093
          Ti     2  22   2  p  3/2     -31.268098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688729
          Ti     2  22   3  p  3/2      -1.640617     6    18    core     -

          V      3  23   1  s  1/2    -392.032383     2     2    core     -
          V      3  23   2  s  1/2     -42.988269     2     4    core     -
          V      3  23   2  p  1/2     -36.112553
          V      3  23   2  p  3/2     -35.592265     6    10    core     -
          V      3  23   3  s  1/2      -3.935415     2    12    core     -
          V      3  23   3  p  1/2      -2.079174
          V      3  23   3  p  3/2      -2.017737     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204054     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050013     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738142
          Cr     4  24   2  p  3/2     -40.104557     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490435     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460108
          Cr     4  24   3  p  3/2      -2.383400     6    18    core     -

          Al     5  13   1  s  1/2    -109.408656     2     2    core     -
          Al     5  13   2  s  1/2      -6.766970     2     4    core     -
          Al     5  13   2  p  1/2      -4.010204
          Al     5  13   2  p  3/2      -3.977854     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644804     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157748     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713333
          Ti     6  22   2  p  3/2     -31.290346     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389835     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704445
          Ti     6  22   3  p  3/2      -1.656197     6    18    core     -

          V      7  23   1  s  1/2    -392.052191     2     2    core     -
          V      7  23   2  s  1/2     -43.008521     2     4    core     -
          V      7  23   2  p  1/2     -36.132748
          V      7  23   2  p  3/2     -35.612462     6    10    core     -
          V      7  23   3  s  1/2      -3.952078     2    12    core     -
          V      7  23   3  p  1/2      -2.094895
          V      7  23   3  p  3/2      -2.033347     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216657     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061793     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749989
          Cr     8  24   2  p  3/2     -40.116398     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500871     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470038
          Cr     8  24   3  p  3/2      -2.393264     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38922856      -345271.603    -0.997
   1   1s1/2  1/2  -1   2    -109.38916668       345271.718     0.997
                                                      0.115    -0.000

   1   2s1/2 -1/2  -1  12      -6.75267626       -23338.305    -1.000
   1   2s1/2  1/2  -1   3      -6.75260199        23338.304     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96341991        -3544.149    -1.000
   1   2p3/2 -1/2  -2   4      -3.96338961        -1184.170    -0.331
   1   2p1/2 -1/2   1   5      -3.99568446        -6002.875     0.330
   1   2p3/2  1/2  -2   3      -3.96335937         1178.623     0.336
   1   2p1/2  1/2   1   3      -3.99571468         6008.409    -0.335
   1   2p3/2  3/2  -2   3      -3.96332919         3544.162     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.113
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62405898     -1761354.762    -0.992
   2   1s1/2  1/2  -1   2    -355.62404578      1761354.778     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13550186      -154127.714    -0.999
   2   2s1/2  1/2  -1   3     -38.13515118       154129.567     0.999
                                                      1.853    -0.000

   2   2p3/2 -3/2  -2  10     -31.26823807       -25846.001    -0.998
   2   2p3/2 -1/2  -2   3     -31.26814445        -8620.181    -0.332
   2   2p1/2 -1/2   1   5     -31.69104691       -45062.930     0.331
   2   2p3/2  1/2  -2   3     -31.26805087         8610.601     0.333
   2   2p1/2  1/2   1   3     -31.69113874        45072.191    -0.333
   2   2p3/2  3/2  -2   3     -31.26795733        25846.316     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37326586       -21224.271    -1.000
   2   3s1/2  1/2  -1   3      -3.37223417        21224.083     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.64112981        -2967.109    -1.000
   2   3p3/2 -1/2  -2   4      -1.64078316        -1007.332    -0.314
   2   3p1/2 -1/2   1   5      -1.68856253        -5170.016     0.314
   2   3p3/2  1/2  -2   3      -1.64044147          971.825     0.352
   2   3p1/2  1/2   1   3      -1.68890457         5205.559    -0.352
   2   3p3/2  3/2  -2   3      -1.64010454         2967.062     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.669
                                      (S)             1.682
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000862

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03239397     -2023732.711    -0.991
   3   1s1/2  1/2  -1   2    -392.03237213      2023732.877     0.991
                                                      0.166    -0.000

   3   2s1/2 -1/2  -1   7     -42.98884472      -180153.649    -0.998
   3   2s1/2  1/2  -1   3     -42.98769298       180159.900     0.998
                                                      6.251    -0.000

   3   2p3/2 -3/2  -2   9     -35.59272137       -30275.308    -0.998
   3   2p3/2 -1/2  -2   3     -35.59241706       -10106.807    -0.331
   3   2p1/2 -1/2   1   5     -36.11240412       -52998.700     0.330
   3   2p3/2  1/2  -2   3     -35.59211309        10077.160     0.334
   3   2p1/2  1/2   1   3     -36.11270191        53027.275    -0.333
   3   2p3/2  3/2  -2   3     -35.59180947        30276.366     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93691602       -25390.143    -1.000
   3   3s1/2  1/2  -1   3      -3.93391496        25388.303     1.000
                                                     -1.840     0.000

   3   3p3/2 -3/2  -2  14      -2.01920887        -3599.786    -1.000
   3   3p3/2 -1/2  -2   4      -2.01819539        -1251.772    -0.290
   3   3p1/2 -1/2   1   5      -2.07871359        -6270.579     0.289
   3   3p3/2  1/2  -2   4      -2.01721485         1154.714     0.375
   3   3p1/2  1/2   1   4      -2.07969681         6368.047    -0.375
   3   3p3/2  3/2  -2   3      -2.01626423         3599.364     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.552
                                      (S)             4.577
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000935

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20405956     -2312159.218    -0.990
   4   1s1/2  1/2  -1   2    -430.20404912      2312158.530     0.990
                                                     -0.687     0.000

   4   2s1/2 -1/2  -1   7     -48.04774901      -209120.086    -0.998
   4   2s1/2  1/2  -1   3     -48.05227690       209094.588     0.998
                                                    -25.499     0.000

   4   2p3/2 -3/2  -2   9     -40.10278951       -35188.311    -0.998
   4   2p3/2 -1/2  -2   4     -40.10396337       -11674.320    -0.338
   4   2p1/2 -1/2   1   5     -40.73872214       -61934.666     0.336
   4   2p3/2  1/2  -2   3     -40.10514148        11784.020     0.328
   4   2p1/2  1/2   1   3     -40.73757052        61829.334    -0.327
   4   2p3/2  3/2  -2   3     -40.10632389        35184.008     0.998
                                                      0.065     0.000

   4   3s1/2 -1/2  -1  11      -4.48514669       -29933.329    -1.000
   4   3s1/2  1/2  -1   3      -4.49572345        29945.108     1.000
                                                     11.780    -0.000

   4   3p3/2 -3/2  -2  14      -2.37827408        -4283.038    -1.000
   4   3p3/2 -1/2  -2   4      -2.38139963        -1297.039    -0.444
   4   3p1/2 -1/2   1   5      -2.46211691        -7694.652     0.444
   4   3p3/2  1/2  -2   4      -2.38478982         1621.614     0.207
   4   3p1/2  1/2   1   4      -2.45870979         7367.411    -0.207
   4   3p3/2  3/2  -2   3      -2.38852579         4285.703     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -14.342
                                      (S)           -14.407
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001110

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40868329      -345274.637    -0.997
   5   1s1/2  1/2  -1   2    -109.40862883       345274.732     0.997
                                                      0.095    -0.000

   5   2s1/2 -1/2  -1  12      -6.76700263       -23349.062    -1.000
   5   2s1/2  1/2  -1   3      -6.76693712        23349.065     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97789368        -3546.724    -1.000
   5   2p3/2 -1/2  -2   4      -3.97786702        -1184.693    -0.331
   5   2p1/2 -1/2   1   5      -4.01019072        -6007.527     0.331
   5   2p3/2  1/2  -2   3      -3.97784040         1179.811     0.335
   5   2p1/2  1/2   1   3      -4.01021732         6012.397    -0.335
   5   2p3/2  3/2  -2   3      -3.97781383         3546.736     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64481031     -1761353.409    -0.992
   6   1s1/2  1/2  -1   2    -355.64479781      1761353.454     0.992
                                                      0.045    -0.000

   6   2s1/2 -1/2  -1   8     -38.15796709      -154126.760    -0.999
   6   2s1/2  1/2  -1   3     -38.15752921       154129.097     0.999
                                                      2.337    -0.000

   6   2p3/2 -3/2  -2  10     -31.29052121       -25845.539    -0.998
   6   2p3/2 -1/2  -2   3     -31.29040447        -8621.225    -0.332
   6   2p1/2 -1/2   1   5     -31.71327562       -45061.031     0.331
   6   2p3/2  1/2  -2   3     -31.29028780         8609.281     0.334
   6   2p1/2  1/2   1   3     -31.71339008        45072.574    -0.333
   6   2p3/2  3/2  -2   3     -31.29017119        25845.936     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39048152       -21253.424    -1.000
   6   3s1/2  1/2  -1   3      -3.38918877        21253.191     1.000
                                                     -0.233     0.000

   6   3p3/2 -3/2  -2  14      -1.65683990        -2973.821    -1.000
   6   3p3/2 -1/2  -2   4      -1.65640384        -1014.366    -0.309
   6   3p1/2 -1/2   1   5      -1.70423863        -5176.646     0.309
   6   3p3/2  1/2  -2   4      -1.65597559          969.884     0.357
   6   3p1/2  1/2   1   4      -1.70466730         5221.175    -0.356
   6   3p3/2  3/2  -2   3      -1.65555475         2973.763     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.134
                                      (S)             2.149
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000964

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05220022     -2023732.989    -0.991
   7   1s1/2  1/2  -1   2    -392.05218094      2023733.182     0.991
                                                      0.193    -0.000

   7   2s1/2 -1/2  -1   7     -43.00917203      -180153.521    -0.998
   7   2s1/2  1/2  -1   3     -43.00786927       180160.622     0.998
                                                      7.101    -0.000

   7   2p3/2 -3/2  -2   9     -35.61297704       -30275.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61263328       -10108.712    -0.331
   7   2p1/2 -1/2   1   5     -36.13257988       -52996.707     0.330
   7   2p3/2  1/2  -2   3     -35.61228998        10075.229     0.334
   7   2p1/2  1/2   1   3     -36.13291616        53028.973    -0.333
   7   2p3/2  3/2  -2   3     -35.61194711        30276.367     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95376986       -25412.517    -1.000
   7   3s1/2  1/2  -1   3      -3.95038587        25410.351     1.000
                                                     -2.166     0.000

   7   3p3/2 -3/2  -2  14      -2.03500613        -3605.216    -1.000
   7   3p3/2 -1/2  -2   4      -2.03385978        -1260.611    -0.284
   7   3p1/2 -1/2   1   5      -2.09438108        -6272.673     0.284
   7   3p3/2  1/2  -2   4      -2.03275539         1151.272     0.380
   7   3p1/2  1/2   1   4      -2.09548860         6382.498    -0.380
   7   3p3/2  3/2  -2   3      -2.03168867         3604.719     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.101
                                      (S)             5.127
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000900

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21664663     -2312161.936    -0.990
   8   1s1/2  1/2  -1   2    -430.21666780      2312160.548     0.990
                                                     -1.388     0.000

   8   2s1/2 -1/2  -1   7     -48.05748255      -209132.622    -0.998
   8   2s1/2  1/2  -1   3     -48.06610449       209084.438     0.998
                                                    -48.185     0.000

   8   2p3/2 -3/2  -2   9     -40.11302503       -35190.522    -0.998
   8   2p3/2 -1/2  -2   4     -40.11525825       -11625.754    -0.342
   8   2p1/2 -1/2   1   5     -40.75110454       -61981.902     0.341
   8   2p3/2  1/2  -2   3     -40.11750689        11835.160     0.323
   8   2p1/2  1/2   1   3     -40.74890593        61780.755    -0.322
   8   2p3/2  3/2  -2   3     -40.11977128        35182.386     0.998
                                                      0.123     0.000

   8   3s1/2 -1/2  -1  11      -4.49077654       -29939.630    -1.000
   8   3s1/2  1/2  -1   3      -4.51096665        29961.003     1.000
                                                     21.373    -0.000

   8   3p3/2 -3/2  -2  13      -2.38346164        -4284.927    -1.000
   8   3p3/2 -1/2  -2   4      -2.38898001        -1224.743    -0.530
   8   3p1/2 -1/2   1   5      -2.47433837        -7774.042     0.530
   8   3p3/2  1/2  -2   4      -2.39533151         1855.724     0.082
   8   3p1/2  1/2   1   4      -2.46795615         7138.235    -0.082
   8   3p3/2  3/2  -2   3      -2.40306800         4289.755     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -28.077
                                      (S)           -28.200
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001850


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321140956
                  INT       -0.0321140956     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002961790
                  INT       -0.0002961790     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000041052
                  INT        0.0000041052     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282309434
                  INT       -0.0282309434     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006637739
                  INT       -0.0006637739     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001490153
                  INT       -0.0001490153     RAT   1.0000000000
 IT   3  charge   DNS       -0.0033872670
                  INT       -0.0033872670     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026157332
                  INT       -0.0026157332     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000168239
                  INT       -0.0000168239     RAT   1.0000000000
 IT   4  charge   DNS        0.0131142144
                  INT        0.0131142144     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018109582
                  INT       -0.0018109582     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000587581
                  INT        0.0000587581     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327129960
                  INT       -0.0327129960     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002259030
                  INT       -0.0002259030     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000076195
                  INT       -0.0000076195     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482424946
                  INT       -0.0482424946     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014286663
                  INT       -0.0014286663     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000424988
                  INT       -0.0000424988     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395738952
                  INT       -0.0395738952     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025036155
                  INT       -0.0025036155     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000118314
                  INT       -0.0000118314     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220045627
                  INT       -0.0220045627     RAT   1.0000000000
 IT   8  spin     DNS        0.0039769626
                  INT        0.0039769626     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003060205
                  INT       -0.0003060205     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9993735751
 <SCF>:     TOTDOSEF    31.3693775372  TOTDOSEFX   31.3693775372

 <CHRDNS>:  TOTNOS       8.9993735751  DQ          -0.0006264249
 <CHRDNS>:  TOTDOS      31.3693775372  TOTDOSX     31.3693775372


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00062642 els.
 E_F CORRECTION      0.00001997
 NEW FERMI ENERGY    0.69876077


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1416   1.0516    0.0014  -0.0008  -0.00000  0.00000    -2.25 s      0.11
  p    1.6275   1.5357   -0.0099  -0.0037   0.00079  0.00000     0.02 ns     0.00
  d    1.5451   0.3249    0.0057   0.0006  -0.00283 -0.00004    -0.01 cor    0.11
  f    0.3749   0.0597   -0.0014   0.0003  -0.00071  0.00001   -0.00
 sum   3.6891   2.9718   -0.0042  -0.0036  -0.00274 -0.00004    -2.24 v+c   -2.13
 E_band         1.28620926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1810   0.5634   -0.0003  -0.0010   0.00000  0.00000    -5.19 s      1.68
  p    2.7398   0.6657   -0.0794  -0.0011   0.00092 -0.00004    -0.04 ns    -0.01
  d   16.9829   2.6028   -0.3995  -0.0165   0.02517 -0.00054    -0.06 cor    1.67
  f    0.3879   0.0666   -0.0015   0.0003  -0.00063  0.00001   -0.00
 sum  20.2917   3.8985   -0.4806  -0.0184   0.02547 -0.00057    -5.30 v+c   -3.63
 E_band         2.21300437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   0.6061    0.0000  -0.0014   0.00000  0.00000    -7.10 s      4.58
  p    2.5617   0.7313   -0.0681  -0.0021   0.00103 -0.00003    -0.01 ns    -0.02
  d   18.2226   3.5912   -0.2012  -0.0468   0.02341  0.00035     0.26 cor    4.55
  f    0.3737   0.0634   -0.0015   0.0003  -0.00063  0.00001   -0.00
 sum  21.3338   4.9919   -0.2706  -0.0501   0.02381  0.00033    -6.86 v+c   -2.31
 E_band         2.86280162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   0.6388   -0.0003   0.0005   0.00000 -0.00000     4.27 s    -14.41
  p    2.5008   0.7717   -0.0703   0.0008   0.00117 -0.00005    -0.06 ns     0.06
  d   17.2715   4.5999   -0.6057   0.0911   0.06409 -0.00101    -0.75 cor  -14.34
  f    0.3600   0.0605   -0.0009   0.0004  -0.00059  0.00001   -0.00
 sum  20.3079   6.0709   -0.6772   0.0928   0.06467 -0.00105     3.45 v+c  -10.89
 E_band         3.49893433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2372   1.0417    0.0041  -0.0007  -0.00000  0.00000    -1.71 s      0.10
  p    1.5626   1.5397   -0.0067  -0.0031   0.00036  0.00001     0.02 ns     0.00
  d    1.9459   0.3653   -0.0318   0.0002  -0.00277 -0.00008    -0.00 cor    0.10
  f    0.3532   0.0623   -0.0071   0.0001  -0.00067 -0.00000   -0.00
 sum   4.0989   3.0090   -0.0415  -0.0035  -0.00308 -0.00008    -1.69 v+c   -1.60
 E_band         1.26768567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2248   0.5531    0.0015  -0.0009  -0.00000  0.00000    -4.35 s      2.15
  p    2.2140   0.7196   -0.0492  -0.0015   0.00053 -0.00001     0.00 ns    -0.02
  d   12.4680   2.5913   -0.0898  -0.0182   0.00616 -0.00017     0.01 cor    2.13
  f    0.3850   0.0685   -0.0075   0.0001  -0.00071 -0.00000   -0.00
 sum  15.2918   3.9325   -0.1451  -0.0205   0.00599 -0.00018    -4.33 v+c   -2.20
 E_band         2.16566918 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.5940    0.0018  -0.0013  -0.00000  0.00000    -6.21 s      5.13
  p    2.1095   0.7788   -0.0422  -0.0023   0.00051 -0.00000     0.02 ns    -0.03
  d   17.2011   3.5856    0.0111  -0.0466   0.00230  0.00040     0.26 cor    5.10
  f    0.3696   0.0654   -0.0074   0.0001  -0.00069 -0.00000   -0.00
 sum  19.9064   5.0237   -0.0367  -0.0501   0.00212  0.00039    -5.93 v+c   -0.83
 E_band         2.80912153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2316   0.6230    0.0015   0.0022  -0.00000 -0.00000    13.14 s    -28.20
  p    2.0922   0.8112   -0.0478   0.0028   0.00065 -0.00004    -0.08 ns     0.12
  d   21.2143   4.6071    0.1817   0.2479   0.10660 -0.00351    -2.38 cor  -28.08
  f    0.3549   0.0625   -0.0065   0.0002  -0.00065 -0.00000   -0.00
 sum  23.8930   6.1038    0.1289   0.2531   0.10660 -0.00355    10.68 v+c  -17.40
 E_band         3.45849932 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3694   9.0000             0.0471           -0.00109
 E_band         4.88584839 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971792275794245     
 <SCF>:   QEL    21.898459716169398     
 <SCF>:   QEL    22.991913713469344     
 <SCF>:   QEL    24.070880238709954     
 <SCF>:   QEL    13.008969014048992     
 <SCF>:   QEL    21.932535782028509     
 <SCF>:   QEL    23.023735332192032     
 <SCF>:   QEL    24.103787202766181     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97179  -0.02821  -0.00000    1  -0.00598   0.00419
       2   721  22  21.89846  -0.10154   0.00000    1  -0.00598   0.00419
       3   721  23  22.99191  -0.00809  -0.00000    1  -0.00598   0.00419
       4   721  24  24.07088   0.07088   0.00000    1  -0.00598   0.00419
       5   721  13  13.00897   0.00897   0.00000    2   0.00598  -0.00419
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00598  -0.00419
       7   721  23  23.02374   0.02374   0.00000    2   0.00598  -0.00419
       8   721  24  24.10379   0.10379  -0.00000    2   0.00598  -0.00419

     total energy       -3090.30102180

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750807
 *******************************************************************************

     rms-error for type  1:  V =  8.3590D-04     B =  6.2552D-04
     rms-error for type  2:  V =  1.8573D-03     B =  2.4094D-04
     rms-error for type  3:  V =  2.6001D-03     B =  1.3421D-04
     rms-error for type  4:  V =  1.2171D-03     B =  7.6132D-03
     rms-error for type  5:  V =  7.4621D-04     B =  5.2703D-04
     rms-error for type  6:  V =  3.9391D-04     B =  9.2835D-04
     rms-error for type  7:  V =  7.3177D-04     B =  1.1633D-03
     rms-error for type  8:  V =  1.4067D-03     B =  5.0046D-03
     iter.  26     average:  V =  2.6001D-03     B =  7.6132D-03

     execution time for last iteration        11.938 sec


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


 *******************************************************************************
  26 ERR 0.260E-02 0.761E-02 EF  0.69876  0.00002 D  31.369 M   0.0471  -0.0011
     ETOT      -3090.30102180    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389206     2     2    core     -
          Al     1  13   2  s  1/2      -6.752617     2     4    core     -
          Al     1  13   2  p  1/2      -3.995677
          Al     1  13   2  p  3/2      -3.963352     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624134     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135311     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691088
          Ti     2  22   2  p  3/2     -31.268092     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372716     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688699
          Ti     2  22   3  p  3/2      -1.640588     6    18    core     -

          V      3  23   1  s  1/2    -392.032575     2     2    core     -
          V      3  23   2  s  1/2     -42.988330     2     4    core     -
          V      3  23   2  p  1/2     -36.112629
          V      3  23   2  p  3/2     -35.592341     6    10    core     -
          V      3  23   3  s  1/2      -3.935399     2    12    core     -
          V      3  23   3  p  1/2      -2.079159
          V      3  23   3  p  3/2      -2.017722     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204521     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050225     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738387
          Cr     4  24   2  p  3/2     -40.104799     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490437     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460109
          Cr     4  24   3  p  3/2      -2.383400     6    18    core     -

          Al     5  13   1  s  1/2    -109.408689     2     2    core     -
          Al     5  13   2  s  1/2      -6.766971     2     4    core     -
          Al     5  13   2  p  1/2      -4.010205
          Al     5  13   2  p  3/2      -3.977855     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644876     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157739     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713332
          Ti     6  22   2  p  3/2     -31.290345     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389812     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704426
          Ti     6  22   3  p  3/2      -1.656178     6    18    core     -

          V      7  23   1  s  1/2    -392.052341     2     2    core     -
          V      7  23   2  s  1/2     -43.008565     2     4    core     -
          V      7  23   2  p  1/2     -36.132804
          V      7  23   2  p  3/2     -35.612518     6    10    core     -
          V      7  23   3  s  1/2      -3.952067     2    12    core     -
          V      7  23   3  p  1/2      -2.094885
          V      7  23   3  p  3/2      -2.033337     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217066     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061973     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750199
          Cr     8  24   2  p  3/2     -40.116605     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500877     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470043
          Cr     8  24   3  p  3/2      -2.393269     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38923617      -345271.664    -0.997
   1   1s1/2  1/2  -1   2    -109.38917677       345271.775     0.997
                                                      0.111    -0.000

   1   2s1/2 -1/2  -1  12      -6.75265235       -23338.299    -1.000
   1   2s1/2  1/2  -1   3      -6.75258107        23338.298     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96339585        -3544.150    -1.000
   1   2p3/2 -1/2  -2   4      -3.96336675        -1184.059    -0.331
   1   2p1/2 -1/2   1   5      -3.99566280        -6002.987     0.331
   1   2p3/2  1/2  -2   3      -3.96333771         1178.732     0.336
   1   2p1/2  1/2   1   3      -3.99569182         6008.301    -0.335
   1   2p3/2  3/2  -2   3      -3.96330873         3544.162     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62414021     -1761354.903    -0.992
   2   1s1/2  1/2  -1   2    -355.62412719      1761354.922     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.13548557      -154127.880    -0.999
   2   2s1/2  1/2  -1   3     -38.13513596       154129.729     0.999
                                                      1.849    -0.000

   2   2p3/2 -3/2  -2  10     -31.26823201       -25846.040    -0.998
   2   2p3/2 -1/2  -2   3     -31.26813866        -8620.180    -0.332
   2   2p1/2 -1/2   1   5     -31.69104211       -45063.011     0.331
   2   2p3/2  1/2  -2   3     -31.26804535         8610.628     0.333
   2   2p1/2  1/2   1   3     -31.69113368        45072.245    -0.333
   2   2p3/2  3/2  -2   3     -31.26795208        25846.355     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37323051       -21224.170    -1.000
   2   3s1/2  1/2  -1   3      -3.37220132        21223.983     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.64109893        -2967.086    -1.000
   2   3p3/2 -1/2  -2   4      -1.64075312        -1007.279    -0.314
   2   3p1/2 -1/2   1   5      -1.68853287        -5170.022     0.314
   2   3p3/2  1/2  -2   3      -1.64041224          971.857     0.352
   2   3p1/2  1/2   1   3      -1.68887410         5205.481    -0.352
   2   3p3/2  3/2  -2   3      -1.64007609         2967.040     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.668
                                      (S)             1.681
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000863

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03258534     -2023732.899    -0.991
   3   1s1/2  1/2  -1   2    -392.03256410      2023733.067     0.991
                                                      0.168    -0.000

   3   2s1/2 -1/2  -1   7     -42.98890905      -180153.893    -0.998
   3   2s1/2  1/2  -1   3     -42.98775026       180160.187     0.998
                                                      6.294    -0.000

   3   2p3/2 -3/2  -2   9     -35.59279961       -30275.365    -0.998
   3   2p3/2 -1/2  -2   3     -35.59249350       -10106.915    -0.331
   3   2p1/2 -1/2   1   5     -36.11247996       -52998.720     0.330
   3   2p3/2  1/2  -2   3     -35.59218774        10077.094     0.334
   3   2p1/2  1/2   1   3     -36.11277949        53027.463    -0.333
   3   2p3/2  3/2  -2   3     -35.59188233        30276.430     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93690916       -25390.169    -1.000
   3   3s1/2  1/2  -1   3      -3.93388954        25388.310     1.000
                                                     -1.858     0.000

   3   3p3/2 -3/2  -2  14      -2.01920302        -3599.789    -1.000
   3   3p3/2 -1/2  -2   4      -2.01818318        -1252.110    -0.289
   3   3p1/2 -1/2   1   5      -2.07869621        -6270.243     0.289
   3   3p3/2  1/2  -2   4      -2.01719668         1154.460     0.375
   3   3p1/2  1/2   1   4      -2.07968542         6368.307    -0.375
   3   3p3/2  3/2  -2   3      -2.01624045         3599.363     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.579
                                      (S)             4.604
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000939

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20452687     -2312159.546    -0.990
   4   1s1/2  1/2  -1   2    -430.20451598      2312158.907     0.990
                                                     -0.639     0.000

   4   2s1/2 -1/2  -1   7     -48.04811027      -209119.840    -0.998
   4   2s1/2  1/2  -1   3     -48.05233937       209096.014     0.998
                                                    -23.827     0.000

   4   2p3/2 -3/2  -2   9     -40.10314919       -35188.299    -0.998
   4   2p3/2 -1/2  -2   4     -40.10424568       -11677.932    -0.337
   4   2p1/2 -1/2   1   5     -40.73892892       -61931.465     0.336
   4   2p3/2  1/2  -2   3     -40.10534589        11780.378     0.328
   4   2p1/2  1/2   1   3     -40.73785347        61833.101    -0.327
   4   2p3/2  3/2  -2   3     -40.10644985        35184.278     0.998
                                                      0.061     0.000

   4   3s1/2 -1/2  -1  11      -4.48550002       -29933.926    -1.000
   4   3s1/2  1/2  -1   3      -4.49537494        29944.976     1.000
                                                     11.049    -0.000

   4   3p3/2 -3/2  -2  14      -2.37861530        -4283.166    -1.000
   4   3p3/2 -1/2  -2   4      -2.38155021        -1304.005    -0.437
   4   3p1/2 -1/2   1   5      -2.46196717        -7687.699     0.437
   4   3p3/2  1/2  -2   4      -2.38471811         1606.719     0.216
   4   3p1/2  1/2   1   4      -2.45878339         7382.484    -0.215
   4   3p3/2  3/2  -2   3      -2.38818508         4285.666     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -13.356
                                      (S)           -13.416
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001032

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40871521      -345274.698    -0.997
   5   1s1/2  1/2  -1   2    -109.40866363       345274.789     0.997
                                                      0.091    -0.000

   5   2s1/2 -1/2  -1  12      -6.76700222       -23349.061    -1.000
   5   2s1/2  1/2  -1   3      -6.76694001        23349.065     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97789297        -3546.726    -1.000
   5   2p3/2 -1/2  -2   4      -3.97786763        -1184.572    -0.331
   5   2p1/2 -1/2   1   5      -4.01019267        -6007.652     0.331
   5   2p3/2  1/2  -2   3      -3.97784233         1179.931     0.335
   5   2p1/2  1/2   1   3      -4.01021795         6012.281    -0.335
   5   2p3/2  3/2  -2   3      -3.97781707         3546.738     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.095
                                      (S)             0.095
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64488231     -1761353.533    -0.992
   6   1s1/2  1/2  -1   2    -355.64487014      1761353.579     0.992
                                                      0.046    -0.000

   6   2s1/2 -1/2  -1   8     -38.15795231      -154126.924    -0.999
   6   2s1/2  1/2  -1   3     -38.15752488       154129.206     0.999
                                                      2.282    -0.000

   6   2p3/2 -3/2  -2  10     -31.29051584       -25845.576    -0.998
   6   2p3/2 -1/2  -2   3     -31.29040188        -8621.093    -0.332
   6   2p1/2 -1/2   1   5     -31.71327637       -45061.225     0.331
   6   2p3/2  1/2  -2   3     -31.29028799         8609.434     0.333
   6   2p1/2  1/2   1   3     -31.71338812        45072.493    -0.333
   6   2p3/2  3/2  -2   3     -31.29017415        25845.964     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39044378       -21253.337    -1.000
   6   3s1/2  1/2  -1   3      -3.38918104        21253.111     1.000
                                                     -0.226     0.000

   6   3p3/2 -3/2  -2  14      -1.65680559        -2973.802    -1.000
   6   3p3/2 -1/2  -2   4      -1.65637975        -1013.808    -0.310
   6   3p1/2 -1/2   1   5      -1.70422342        -5177.169     0.310
   6   3p3/2  1/2  -2   4      -1.65596136          970.351     0.356
   6   3p1/2  1/2   1   4      -1.70464222         5220.671    -0.356
   6   3p3/2  3/2  -2   3      -1.65555005         2973.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.087
                                      (S)             2.102
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000947

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05235056     -2023733.150    -0.991
   7   1s1/2  1/2  -1   2    -392.05233213      2023733.342     0.991
                                                      0.192    -0.000

   7   2s1/2 -1/2  -1   7     -43.00921014      -180153.762    -0.998
   7   2s1/2  1/2  -1   3     -43.00791902       180160.805     0.998
                                                      7.043    -0.000

   7   2p3/2 -3/2  -2   9     -35.61302808       -30275.219    -0.998
   7   2p3/2 -1/2  -2   3     -35.61268748       -10108.574    -0.331
   7   2p1/2 -1/2   1   5     -36.13263810       -52996.940     0.330
   7   2p3/2  1/2  -2   3     -35.61234731        10075.398     0.334
   7   2p1/2  1/2   1   3     -36.13297129        53028.910    -0.333
   7   2p3/2  3/2  -2   3     -35.61200757        30276.410     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95374352       -25412.506    -1.000
   7   3s1/2  1/2  -1   3      -3.95038950        25410.351     1.000
                                                     -2.155     0.000

   7   3p3/2 -3/2  -2  14      -2.03498127        -3605.212    -1.000
   7   3p3/2 -1/2  -2   4      -2.03384551        -1260.045    -0.284
   7   3p1/2 -1/2   1   5      -2.09437520        -6273.236     0.284
   7   3p3/2  1/2  -2   4      -2.03275094         1151.684     0.379
   7   3p1/2  1/2   1   4      -2.09547288         6382.081    -0.379
   7   3p3/2  3/2  -2   3      -2.03169340         3604.718     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.054
                                      (S)             5.080
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000892

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21705516     -2312162.241    -0.990
   8   1s1/2  1/2  -1   2    -430.21707624      2312160.884     0.990
                                                     -1.357     0.000

   8   2s1/2 -1/2  -1   7     -48.05775674      -209132.613    -0.998
   8   2s1/2  1/2  -1   3     -48.06618943       209085.487     0.998
                                                    -47.126     0.000

   8   2p3/2 -3/2  -2   9     -40.11330611       -35190.547    -0.998
   8   2p3/2 -1/2  -2   4     -40.11549067       -11628.018    -0.342
   8   2p1/2 -1/2   1   5     -40.75128913       -61979.967     0.341
   8   2p3/2  1/2  -2   3     -40.11768998        11832.830     0.323
   8   2p1/2  1/2   1   3     -40.74913874        61783.233    -0.322
   8   2p3/2  3/2  -2   3     -40.11990435        35182.590     0.998
                                                      0.120     0.000

   8   3s1/2 -1/2  -1  11      -4.49100435       -29940.023    -1.000
   8   3s1/2  1/2  -1   3      -4.51075026        29960.941     1.000
                                                     20.918    -0.000

   8   3p3/2 -3/2  -2  13      -2.38368211        -4285.012    -1.000
   8   3p3/2 -1/2  -2   4      -2.38909868        -1227.303    -0.526
   8   3p1/2 -1/2   1   5      -2.47422906        -7771.501     0.526
   8   3p3/2  1/2  -2   4      -2.39531785         1843.830     0.088
   8   3p1/2  1/2   1   4      -2.46797983         7150.248    -0.088
   8   3p3/2  3/2  -2   3      -2.40285659         4289.737     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -27.445
                                      (S)           -27.566
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001811


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321159188
                  INT       -0.0321159188     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002846080
                  INT       -0.0002846080     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000039214
                  INT        0.0000039214     RAT   1.0000000000
 IT   2  charge   DNS       -0.0282108042
                  INT       -0.0282108042     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006669287
                  INT       -0.0006669287     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001432333
                  INT       -0.0001432333     RAT   1.0000000000
 IT   3  charge   DNS       -0.0033733596
                  INT       -0.0033733596     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026009467
                  INT       -0.0026009467     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000128735
                  INT       -0.0000128735     RAT   1.0000000000
 IT   4  charge   DNS        0.0131313988
                  INT        0.0131313988     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018297065
                  INT       -0.0018297065     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000564795
                  INT        0.0000564795     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327130342
                  INT       -0.0327130342     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002196766
                  INT       -0.0002196766     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000073595
                  INT       -0.0000073595     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482384269
                  INT       -0.0482384269     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013840000
                  INT       -0.0013840000     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000396775
                  INT       -0.0000396775     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395758989
                  INT       -0.0395758989     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024002310
                  INT       -0.0024002310     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000109584
                  INT       -0.0000109584     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220079112
                  INT       -0.0220079112     RAT   1.0000000000
 IT   8  spin     DNS        0.0039878115
                  INT        0.0039878115     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003001247
                  INT       -0.0003001247     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9997767353
 <SCF>:     TOTDOSEF    31.3619289796  TOTDOSEFX   31.3619289796

 <CHRDNS>:  TOTNOS       8.9997767353  DQ          -0.0002232647
 <CHRDNS>:  TOTDOS      31.3619289796  TOTDOSX     31.3619289796


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00022326 els.
 E_F CORRECTION      0.00000712
 NEW FERMI ENERGY    0.69876789


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1416   1.0516    0.0014  -0.0008  -0.00000  0.00000    -2.16 s      0.11
  p    1.6269   1.5357   -0.0086  -0.0035   0.00077  0.00000     0.02 ns     0.00
  d    1.5450   0.3249    0.0061   0.0006  -0.00274 -0.00004    -0.01 cor    0.11
  f    0.3748   0.0597   -0.0012   0.0003  -0.00069  0.00001   -0.00
 sum   3.6883   2.9718   -0.0022  -0.0035  -0.00266 -0.00004    -2.16 v+c   -2.05
 E_band         1.28623355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1809   0.5634   -0.0002  -0.0010   0.00000  0.00000    -5.03 s      1.68
  p    2.7390   0.6657   -0.0755  -0.0011   0.00089 -0.00004    -0.04 ns    -0.01
  d   16.9813   2.6027   -0.3947  -0.0163   0.02488 -0.00051    -0.06 cor    1.67
  f    0.3879   0.0666   -0.0012   0.0003  -0.00061  0.00001   -0.00
 sum  20.2891   3.8984   -0.4716  -0.0182   0.02517 -0.00054    -5.13 v+c   -3.46
 E_band         2.21301554 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   0.6061    0.0001  -0.0014  -0.00000  0.00000    -6.96 s      4.60
  p    2.5608   0.7313   -0.0644  -0.0021   0.00100 -0.00003    -0.01 ns    -0.03
  d   18.2186   3.5912   -0.1947  -0.0466   0.02241  0.00037     0.26 cor    4.58
  f    0.3736   0.0634   -0.0012   0.0003  -0.00061  0.00001   -0.00
 sum  21.3288   4.9919   -0.2602  -0.0498   0.02279  0.00035    -6.71 v+c   -2.13
 E_band         2.86282977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   0.6388   -0.0002   0.0005  -0.00000 -0.00000     3.84 s    -13.42
  p    2.4999   0.7717   -0.0664   0.0006   0.00113 -0.00005    -0.06 ns     0.06
  d   17.2639   4.5998   -0.5658   0.0840   0.06040 -0.00094    -0.70 cor  -13.36
  f    0.3599   0.0605   -0.0007   0.0003  -0.00057  0.00001   -0.00
 sum  20.2993   6.0708   -0.6331   0.0855   0.06095 -0.00098     3.08 v+c  -10.27
 E_band         3.49900607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2372   1.0417    0.0041  -0.0006  -0.00000  0.00000    -1.56 s      0.10
  p    1.5621   1.5397   -0.0055  -0.0030   0.00034  0.00001     0.02 ns     0.00
  d    1.9458   0.3653   -0.0305   0.0001  -0.00259 -0.00008    -0.00 cor    0.10
  f    0.3531   0.0623   -0.0068   0.0001  -0.00064 -0.00000   -0.00
 sum   4.0982   3.0090   -0.0388  -0.0034  -0.00290 -0.00007    -1.55 v+c   -1.46
 E_band         1.26771518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   0.5531    0.0016  -0.0009  -0.00000  0.00000    -4.18 s      2.10
  p    2.2132   0.7197   -0.0461  -0.0015   0.00050 -0.00001     0.01 ns    -0.01
  d   12.4656   2.5913   -0.0772  -0.0175   0.00564 -0.00016     0.02 cor    2.09
  f    0.3850   0.0685   -0.0071   0.0000  -0.00067 -0.00000   -0.00
 sum  15.2886   3.9325   -0.1288  -0.0199   0.00547 -0.00017    -4.16 v+c   -2.07
 E_band         2.16569637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.5940    0.0019  -0.0012  -0.00000  0.00000    -6.02 s      5.08
  p    2.1088   0.7788   -0.0393  -0.0023   0.00047  0.00000     0.02 ns    -0.03
  d   17.1984   3.5856    0.0221  -0.0455   0.00174  0.00040     0.26 cor    5.05
  f    0.3695   0.0654   -0.0070   0.0000  -0.00065 -0.00000   -0.00
 sum  19.9028   5.0237   -0.0223  -0.0489   0.00157  0.00039    -5.74 v+c   -0.69
 E_band         2.80915764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2316   0.6230    0.0016   0.0021  -0.00000 -0.00000    12.94 s    -27.57
  p    2.0915   0.8112   -0.0447   0.0027   0.00061 -0.00004    -0.07 ns     0.12
  d   21.2103   4.6071    0.1845   0.2433   0.10430 -0.00344    -2.34 cor  -27.45
  f    0.3548   0.0625   -0.0062   0.0002  -0.00062 -0.00000   -0.00
 sum  23.8882   6.1038    0.1352   0.2483   0.10429 -0.00347    10.53 v+c  -16.91
 E_band         3.45859014 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3619   9.0000             0.0447           -0.00103
 E_band         4.88592945 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971797904987532     
 <SCF>:   QEL    21.898444869653424     
 <SCF>:   QEL    22.991912616339228     
 <SCF>:   QEL    24.070847181272029     
 <SCF>:   QEL    13.008982228269767     
 <SCF>:   QEL    21.932543418329153     
 <SCF>:   QEL    23.023746447872124     
 <SCF>:   QEL    24.103791947588299     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97180  -0.02820   0.00000    1  -0.00599   0.00420
       2   721  22  21.89844  -0.10156   0.00000    1  -0.00599   0.00420
       3   721  23  22.99191  -0.00809  -0.00000    1  -0.00599   0.00420
       4   721  24  24.07085   0.07085  -0.00000    1  -0.00599   0.00420
       5   721  13  13.00898   0.00898  -0.00000    2   0.00599  -0.00420
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00599  -0.00420
       7   721  23  23.02375   0.02375   0.00000    2   0.00599  -0.00420
       8   721  24  24.10379   0.10379   0.00000    2   0.00599  -0.00420

     total energy       -3090.30102640

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750811
 *******************************************************************************

     rms-error for type  1:  V =  8.4285D-04     B =  6.2464D-04
     rms-error for type  2:  V =  1.9622D-03     B =  2.9333D-04
     rms-error for type  3:  V =  2.7620D-03     B =  2.3875D-04
     rms-error for type  4:  V =  1.6167D-03     B =  7.1539D-03
     rms-error for type  5:  V =  8.8945D-04     B =  5.0391D-04
     rms-error for type  6:  V =  5.1041D-04     B =  9.7847D-04
     rms-error for type  7:  V =  8.1113D-04     B =  1.3019D-03
     rms-error for type  8:  V =  1.6291D-03     B =  4.7087D-03
     iter.  27     average:  V =  2.7620D-03     B =  7.1539D-03

     execution time for last iteration        11.942 sec


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


 *******************************************************************************
  27 ERR 0.276E-02 0.715E-02 EF  0.69877  0.00001 D  31.362 M   0.0447  -0.0010
     ETOT      -3090.30102640    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389285     2     2    core     -
          Al     1  13   2  s  1/2      -6.752592     2     4    core     -
          Al     1  13   2  p  1/2      -3.995655
          Al     1  13   2  p  3/2      -3.963330     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624516     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135427     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691235
          Ti     2  22   2  p  3/2     -31.268237     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372692     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688677
          Ti     2  22   3  p  3/2      -1.640566     6    18    core     -

          V      3  23   1  s  1/2    -392.033153     2     2    core     -
          V      3  23   2  s  1/2     -42.988589     2     4    core     -
          V      3  23   2  p  1/2     -36.112928
          V      3  23   2  p  3/2     -35.592637     6    10    core     -
          V      3  23   3  s  1/2      -3.935406     2    12    core     -
          V      3  23   3  p  1/2      -2.079164
          V      3  23   3  p  3/2      -2.017726     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205583     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050731     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738967
          Cr     4  24   2  p  3/2     -40.105373     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490467     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460136
          Cr     4  24   3  p  3/2      -2.383424     6    18    core     -

          Al     5  13   1  s  1/2    -109.408811     2     2    core     -
          Al     5  13   2  s  1/2      -6.767002     2     4    core     -
          Al     5  13   2  p  1/2      -4.010236
          Al     5  13   2  p  3/2      -3.977886     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645187     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157829     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713448
          Ti     6  22   2  p  3/2     -31.290459     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389807     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704423
          Ti     6  22   3  p  3/2      -1.656175     6    18    core     -

          V      7  23   1  s  1/2    -392.052790     2     2    core     -
          V      7  23   2  s  1/2     -43.008754     2     4    core     -
          V      7  23   2  p  1/2     -36.133025
          V      7  23   2  p  3/2     -35.612736     6    10    core     -
          V      7  23   3  s  1/2      -3.952080     2    12    core     -
          V      7  23   3  p  1/2      -2.094898
          V      7  23   3  p  3/2      -2.033350     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218011     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062414     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750706
          Cr     8  24   2  p  3/2     -40.117107     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500919     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470082
          Cr     8  24   3  p  3/2      -2.393307     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38931029      -345271.835    -0.997
   1   1s1/2  1/2  -1   2    -109.38925943       345271.931     0.997
                                                      0.096    -0.000

   1   2s1/2 -1/2  -1  12      -6.75262260       -23338.310    -1.000
   1   2s1/2  1/2  -1   3      -6.75256157        23338.310     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96336691        -3544.159    -1.000
   1   2p3/2 -1/2  -2   4      -3.96334197        -1183.680    -0.331
   1   2p1/2 -1/2   1   5      -3.99564223        -6003.383     0.331
   1   2p3/2  1/2  -2   3      -3.96331707         1179.112     0.335
   1   2p1/2  1/2   1   3      -3.99566712         6007.940    -0.335
   1   2p3/2  3/2  -2   3      -3.96329221         3544.170     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.096
  *********************************************************


          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    -355.62452262     -1761355.270    -0.992
   2   1s1/2  1/2  -1   2    -355.62451027      1761355.298     0.992
                                                      0.028    -0.000

   2   2s1/2 -1/2  -1   8     -38.13559814      -154128.401    -0.999
   2   2s1/2  1/2  -1   3     -38.13525549       154130.217     0.999
                                                      1.816    -0.000

   2   2p3/2 -3/2  -2  10     -31.26837435       -25846.159    -0.998
   2   2p3/2 -1/2  -2   3     -31.26828282        -8620.125    -0.332
   2   2p1/2 -1/2   1   5     -31.69119019       -45063.302     0.331
   2   2p3/2  1/2  -2   3     -31.26819132         8610.759     0.333
   2   2p1/2  1/2   1   3     -31.69127996        45072.356    -0.332
   2   2p3/2  3/2  -2   3     -31.26809987        25846.467     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37319688       -21224.173    -1.000
   2   3s1/2  1/2  -1   3      -3.37218623        21223.989     1.000
                                                     -0.184     0.000

   2   3p3/2 -3/2  -2  14      -1.64106840        -2967.083    -1.000
   2   3p3/2 -1/2  -2   4      -1.64072886        -1006.942    -0.314
   2   3p1/2 -1/2   1   5      -1.68851434        -5170.356     0.314
   2   3p3/2  1/2  -2   3      -1.64039407          972.154     0.352
   2   3p1/2  1/2   1   3      -1.68884947         5205.180    -0.351
   2   3p3/2  3/2  -2   3      -1.64006385         2967.038     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.647
                                      (S)             1.660
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000854

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03316239     -2023733.344    -0.991
   3   1s1/2  1/2  -1   2    -392.03314323      2023733.517     0.991
                                                      0.173    -0.000

   3   2s1/2 -1/2  -1   7     -42.98917578      -180154.534    -0.998
   3   2s1/2  1/2  -1   3     -42.98800148       180160.929     0.998
                                                      6.395    -0.000

   3   2p3/2 -3/2  -2   9     -35.59310131       -30275.509    -0.998
   3   2p3/2 -1/2  -2   3     -35.59279132       -10107.155    -0.331
   3   2p1/2 -1/2   1   5     -36.11277690       -52998.804     0.330
   3   2p3/2  1/2  -2   3     -35.59248169        10076.957     0.334
   3   2p1/2  1/2   1   3     -36.11308020        53027.906    -0.333
   3   2p3/2  3/2  -2   3     -35.59217243        30276.591     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93693662       -25390.438    -1.000
   3   3s1/2  1/2  -1   3      -3.93387612        25388.532     1.000
                                                     -1.906     0.000

   3   3p3/2 -3/2  -2  14      -2.01922712        -3599.842    -1.000
   3   3p3/2 -1/2  -2   4      -2.01819335        -1252.864    -0.289
   3   3p1/2 -1/2   1   5      -2.07869587        -6269.582     0.289
   3   3p3/2  1/2  -2   4      -2.01719383         1153.919     0.376
   3   3p1/2  1/2   1   4      -2.07969817         6368.952    -0.375
   3   3p3/2  3/2  -2   3      -2.01622537         3599.405     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.636
                                      (S)             4.662
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000948

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20558885     -2312160.222    -0.990
   4   1s1/2  1/2  -1   2    -430.20557654      2312159.746     0.990
                                                     -0.476     0.000

   4   2s1/2 -1/2  -1   7     -48.04912247      -209118.312    -0.998
   4   2s1/2  1/2  -1   3     -48.05233871       209100.156     0.998
                                                    -18.155     0.000

   4   2p3/2 -3/2  -2   9     -40.10411895       -35188.105    -0.998
   4   2p3/2 -1/2  -2   4     -40.10495297       -11690.156    -0.336
   4   2p1/2 -1/2   1   5     -40.73937765       -61920.318     0.335
   4   2p3/2  1/2  -2   3     -40.10578913        11768.013     0.329
   4   2p1/2  1/2   1   3     -40.73856035        61845.571    -0.328
   4   2p3/2  3/2  -2   3     -40.10662746        35185.041     0.998
                                                      0.046     0.000

   4   3s1/2 -1/2  -1  11      -4.48671901       -29935.718    -1.000
   4   3s1/2  1/2  -1   3      -4.49421587        29944.274     1.000
                                                      8.556    -0.000

   4   3p3/2 -3/2  -2  14      -2.37979465        -4283.555    -1.000
   4   3p3/2 -1/2  -2   4      -2.38206619        -1329.374    -0.413
   4   3p1/2 -1/2   1   5      -2.46150016        -7662.274     0.413
   4   3p3/2  1/2  -2   4      -2.38447648         1558.420     0.245
   4   3p1/2  1/2   1   4      -2.45907758         7431.290    -0.245
   4   3p3/2  3/2  -2   3      -2.38705447         4285.492     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.030
                                      (S)           -10.075
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000769

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40883143      -345274.859    -0.997
   5   1s1/2  1/2  -1   2    -109.40878972       345274.937     0.997
                                                      0.079    -0.000

   5   2s1/2 -1/2  -1  12      -6.76702697       -23349.067    -1.000
   5   2s1/2  1/2  -1   3      -6.76697610        23349.074     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97791730        -3546.734    -1.000
   5   2p3/2 -1/2  -2   4      -3.97789650        -1184.157    -0.331
   5   2p1/2 -1/2   1   5      -4.01022612        -6008.082     0.331
   5   2p3/2  1/2  -2   3      -3.97787571         1180.346     0.335
   5   2p1/2  1/2   1   3      -4.01024688         6011.883    -0.335
   5   2p3/2  3/2  -2   3      -3.97785496         3546.745     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64519227     -1761353.851    -0.992
   6   1s1/2  1/2  -1   2    -355.64518114      1761353.900     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.15802299      -154127.433    -0.999
   6   2s1/2  1/2  -1   3     -38.15763573       154129.504     0.999
                                                      2.070    -0.000

   6   2p3/2 -3/2  -2  10     -31.29061400       -25845.687    -0.998
   6   2p3/2 -1/2  -2   3     -31.29051069        -8620.579    -0.332
   6   2p1/2 -1/2   1   5     -31.71339740       -45061.914     0.331
   6   2p3/2  1/2  -2   3     -31.29040742         8610.008     0.333
   6   2p1/2  1/2   1   3     -31.71349871        45072.130    -0.333
   6   2p3/2  3/2  -2   3     -31.29030421        25846.038     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39038078       -21253.284    -1.000
   6   3s1/2  1/2  -1   3      -3.38923391        21253.086     1.000
                                                     -0.198     0.000

   6   3p3/2 -3/2  -2  14      -1.65674605        -2973.790    -1.000
   6   3p3/2 -1/2  -2   4      -1.65635961        -1011.682    -0.312
   6   3p1/2 -1/2   1   5      -1.70423876        -5179.283     0.312
   6   3p3/2  1/2  -2   3      -1.65597931          972.186     0.354
   6   3p1/2  1/2   1   3      -1.70461941         5218.816    -0.354
   6   3p3/2  3/2  -2   3      -1.65560488         2973.743     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.907
                                      (S)             1.921
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000879

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05279793     -2023733.533    -0.991
   7   1s1/2  1/2  -1   2    -392.05278235      2023733.718     0.991
                                                      0.185    -0.000

   7   2s1/2 -1/2  -1   7     -43.00937097      -180154.453    -0.998
   7   2s1/2  1/2  -1   3     -43.00813642       180161.204     0.998
                                                      6.751    -0.000

   7   2p3/2 -3/2  -2   9     -35.61322389       -30275.365    -0.998
   7   2p3/2 -1/2  -2   3     -35.61289844       -10107.873    -0.331
   7   2p1/2 -1/2   1   5     -36.13286628       -52997.867     0.330
   7   2p3/2  1/2  -2   3     -35.61257338        10076.171     0.334
   7   2p1/2  1/2   1   3     -36.13318465        53028.413    -0.333
   7   2p3/2  3/2  -2   3     -35.61224873        30276.507     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95368349       -25412.586    -1.000
   7   3s1/2  1/2  -1   3      -3.95047552        25410.501     1.000
                                                     -2.085     0.000

   7   3p3/2 -3/2  -2  14      -2.03492189        -3605.227    -1.000
   7   3p3/2 -1/2  -2   4      -2.03383747        -1257.320    -0.287
   7   3p1/2 -1/2   1   5      -2.09440870        -6276.019     0.286
   7   3p3/2  1/2  -2   4      -2.03279065         1153.706     0.377
   7   3p1/2  1/2   1   4      -2.09545853         6380.100    -0.377
   7   3p3/2  3/2  -2   3      -2.03177776         3604.750     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.826
                                      (S)             4.851
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000855

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21800101     -2312162.888    -0.990
   8   1s1/2  1/2  -1   2    -430.21802190      2312161.636     0.990
                                                     -1.252     0.000

   8   2s1/2 -1/2  -1   7     -48.05852069      -209131.972    -0.998
   8   2s1/2  1/2  -1   3     -48.06630814       209088.458     0.998
                                                    -43.514     0.000

   8   2p3/2 -3/2  -2   9     -40.11406078       -35190.497    -0.998
   8   2p3/2 -1/2  -2   4     -40.11607935       -11635.703    -0.341
   8   2p1/2 -1/2   1   5     -40.75171227       -61973.122     0.340
   8   2p3/2  1/2  -2   3     -40.11811051        11824.854     0.324
   8   2p1/2  1/2   1   3     -40.74972628        61791.430    -0.323
   8   2p3/2  3/2  -2   3     -40.12015451        35183.150     0.998
                                                      0.111     0.000

   8   3s1/2 -1/2  -1  11      -4.49180271       -29941.204    -1.000
   8   3s1/2  1/2  -1   3      -4.51003463        29960.554     1.000
                                                     19.350    -0.000

   8   3p3/2 -3/2  -2  13      -2.38445586        -4285.268    -1.000
   8   3p3/2 -1/2  -2   4      -2.38951957        -1236.579    -0.513
   8   3p1/2 -1/2   1   5      -2.47388456        -7762.215     0.513
   8   3p3/2  1/2  -2   4      -2.39528428         1804.094     0.108
   8   3p1/2  1/2   1   4      -2.46809204         7190.327    -0.108
   8   3p3/2  3/2  -2   3      -2.40215886         4289.640     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -25.305
                                      (S)           -25.417
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001676


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321157539
                  INT       -0.0321157539     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002459120
                  INT       -0.0002459120     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000033353
                  INT        0.0000033353     RAT   1.0000000000
 IT   2  charge   DNS       -0.0281804153
                  INT       -0.0281804153     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006667922
                  INT       -0.0006667922     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001242312
                  INT       -0.0001242312     RAT   1.0000000000
 IT   3  charge   DNS       -0.0033418288
                  INT       -0.0033418288     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025437209
                  INT       -0.0025437209     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000000329
                  INT       -0.0000000329     RAT   1.0000000003
 IT   4  charge   DNS        0.0131908929
                  INT        0.0131908929     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018906847
                  INT       -0.0018906847     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000483192
                  INT        0.0000483192     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327102269
                  INT       -0.0327102269     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001983094
                  INT       -0.0001983094     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000064276
                  INT       -0.0000064276     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482275816
                  INT       -0.0482275816     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012310141
                  INT       -0.0012310141     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000302514
                  INT       -0.0000302514     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395751946
                  INT       -0.0395751946     RAT   1.0000000000
 IT   7  spin     DNS       -0.0020449603
                  INT       -0.0020449603     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000085623
                  INT       -0.0000085623     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220034458
                  INT       -0.0220034458     RAT   1.0000000000
 IT   8  spin     DNS        0.0040194044
                  INT        0.0040194044     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002801479
                  INT       -0.0002801479     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001037628
 <SCF>:     TOTDOSEF    31.3508408229  TOTDOSEFX   31.3508408229

 <CHRDNS>:  TOTNOS       9.0001037628  DQ           0.0001037628
 <CHRDNS>:  TOTDOS      31.3508408229  TOTDOSX     31.3508408229


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00010376 els.
 E_F CORRECTION     -0.00000331
 NEW FERMI ENERGY    0.69876458


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1415   1.0515    0.0014  -0.0007  -0.00000  0.00000    -1.87 s      0.10
  p    1.6262   1.5357   -0.0044  -0.0030   0.00069  0.00000     0.02 ns     0.00
  d    1.5447   0.3249    0.0075   0.0005  -0.00245 -0.00004    -0.01 cor    0.10
  f    0.3747   0.0597   -0.0004   0.0003  -0.00062  0.00001   -0.00
 sum   3.6871   2.9718    0.0041  -0.0029  -0.00237 -0.00003    -1.86 v+c   -1.77
 E_band         1.28623160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1808   0.5634    0.0000  -0.0009  -0.00000  0.00000    -4.48 s      1.66
  p    2.7383   0.6658   -0.0625  -0.0011   0.00079 -0.00004    -0.03 ns    -0.01
  d   16.9823   2.6026   -0.3794  -0.0155   0.02383 -0.00043    -0.04 cor    1.65
  f    0.3878   0.0666   -0.0004   0.0003  -0.00055  0.00001   -0.00
 sum  20.2892   3.8984   -0.4422  -0.0172   0.02407 -0.00046    -4.57 v+c   -2.92
 E_band         2.21297377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1757   0.6061    0.0003  -0.0013  -0.00000  0.00000    -6.45 s      4.66
  p    2.5600   0.7313   -0.0522  -0.0021   0.00088 -0.00002    -0.01 ns    -0.03
  d   18.2160   3.5911   -0.1754  -0.0458   0.01908  0.00042     0.27 cor    4.64
  f    0.3736   0.0634   -0.0005   0.0003  -0.00055  0.00001   -0.00
 sum  21.3252   4.9919   -0.2277  -0.0489   0.01940  0.00041    -6.19 v+c   -1.55
 E_band         2.86280208 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6388    0.0000   0.0002  -0.00000 -0.00000     2.40 s    -10.08
  p    2.4989   0.7717   -0.0535   0.0002   0.00099 -0.00004    -0.05 ns     0.05
  d   17.2480   4.5998   -0.4328   0.0600   0.04789 -0.00069    -0.50 cor  -10.03
  f    0.3598   0.0605   -0.0001   0.0003  -0.00052  0.00001   -0.00
 sum  20.2822   6.0708   -0.4864   0.0607   0.04836 -0.00072     1.84 v+c   -8.19
 E_band         3.49911749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2371   1.0417    0.0039  -0.0004  -0.00000  0.00000    -1.09 s      0.09
  p    1.5615   1.5397   -0.0019  -0.0025   0.00026  0.00001     0.01 ns     0.00
  d    1.9459   0.3653   -0.0262  -0.0001  -0.00201 -0.00007    -0.00 cor    0.09
  f    0.3530   0.0623   -0.0057  -0.0000  -0.00052 -0.00000    0.00
 sum   4.0975   3.0090   -0.0298  -0.0031  -0.00227 -0.00006    -1.08 v+c   -0.99
 E_band         1.26772921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2246   0.5531    0.0019  -0.0007  -0.00000  0.00000    -3.57 s      1.92
  p    2.2126   0.7197   -0.0356  -0.0015   0.00039 -0.00000     0.01 ns    -0.01
  d   12.4621   2.5913   -0.0352  -0.0153   0.00386 -0.00010     0.02 cor    1.91
  f    0.3849   0.0685   -0.0059  -0.0000  -0.00055 -0.00000    0.00
 sum  15.2841   3.9326   -0.0748  -0.0176   0.00371 -0.00011    -3.54 v+c   -1.64
 E_band         2.16570907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2261   0.5940    0.0022  -0.0011  -0.00000  0.00000    -5.35 s      4.85
  p    2.1081   0.7788   -0.0296  -0.0022   0.00036  0.00000     0.02 ns    -0.02
  d   17.1947   3.5856    0.0588  -0.0412  -0.00014  0.00040     0.25 cor    4.83
  f    0.3694   0.0654   -0.0058  -0.0000  -0.00053 -0.00000    0.00
 sum  19.8983   5.0238    0.0256  -0.0445  -0.00031  0.00040    -5.08 v+c   -0.25
 E_band         2.80917335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2315   0.6230    0.0019   0.0020  -0.00000 -0.00000    12.27 s    -25.42
  p    2.0907   0.8112   -0.0348   0.0025   0.00049 -0.00003    -0.07 ns     0.11
  d   21.2018   4.6071    0.1927   0.2274   0.09636 -0.00318    -2.17 cor  -25.31
  f    0.3547   0.0625   -0.0051   0.0001  -0.00050 -0.00000    0.00
 sum  23.8787   6.1039    0.1547   0.2319   0.09635 -0.00321    10.03 v+c  -15.27
 E_band         3.45876825 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3508   9.0000             0.0370           -0.00086
 E_band         4.88599981 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971777744800576     
 <SCF>:   QEL    21.898376829473477     
 <SCF>:   QEL    22.991854476068710     
 <SCF>:   QEL    24.070823216612744     
 <SCF>:   QEL    13.008998901177938     
 <SCF>:   QEL    21.932567736017191     
 <SCF>:   QEL    23.023774866597524     
 <SCF>:   QEL    24.103860261773153     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97178  -0.02822  -0.00000    1  -0.00602   0.00422
       2   721  22  21.89838  -0.10162  -0.00000    1  -0.00602   0.00422
       3   721  23  22.99185  -0.00815  -0.00000    1  -0.00602   0.00422
       4   721  24  24.07082   0.07082   0.00000    1  -0.00602   0.00422
       5   721  13  13.00900   0.00900   0.00000    2   0.00602  -0.00422
       6   721  22  21.93257  -0.06743   0.00000    2   0.00602  -0.00422
       7   721  23  23.02377   0.02377   0.00000    2   0.00602  -0.00422
       8   721  24  24.10386   0.10386   0.00000    2   0.00602  -0.00422

     total energy       -3090.30103963

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750815
 *******************************************************************************

     rms-error for type  1:  V =  9.2916D-04     B =  6.1037D-04
     rms-error for type  2:  V =  1.8432D-03     B =  5.3149D-04
     rms-error for type  3:  V =  2.4805D-03     B =  5.9147D-04
     rms-error for type  4:  V =  1.7985D-03     B =  5.6554D-03
     rms-error for type  5:  V =  1.3478D-03     B =  4.2971D-04
     rms-error for type  6:  V =  6.6608D-04     B =  1.1182D-03
     rms-error for type  7:  V =  8.4659D-04     B =  1.7246D-03
     rms-error for type  8:  V =  1.5312D-03     B =  3.7574D-03
     iter.  28     average:  V =  2.4805D-03     B =  5.6554D-03

     execution time for last iteration        11.941 sec


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


 *******************************************************************************
  28 ERR 0.248E-02 0.566E-02 EF  0.69876 -0.00000 D  31.351 M   0.0370  -0.0009
     ETOT      -3090.30103963    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389440     2     2    core     -
          Al     1  13   2  s  1/2      -6.752422     2     4    core     -
          Al     1  13   2  p  1/2      -3.995505
          Al     1  13   2  p  3/2      -3.963180     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625571     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135934     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691810
          Ti     2  22   2  p  3/2     -31.268808     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688707
          Ti     2  22   3  p  3/2      -1.640594     6    18    core     -

          V      3  23   1  s  1/2    -392.034385     2     2    core     -
          V      3  23   2  s  1/2     -42.989249     2     4    core     -
          V      3  23   2  p  1/2     -36.113663
          V      3  23   2  p  3/2     -35.593366     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079215
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207373     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051666     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740019
          Cr     4  24   2  p  3/2     -40.106416     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490518     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460179
          Cr     4  24   3  p  3/2      -2.383464     6    18    core     -

          Al     5  13   1  s  1/2    -109.408996     2     2    core     -
          Al     5  13   2  s  1/2      -6.766913     2     4    core     -
          Al     5  13   2  p  1/2      -4.010164
          Al     5  13   2  p  3/2      -3.977814     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646012     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158201     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713874
          Ti     6  22   2  p  3/2     -31.290882     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389847     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704460
          Ti     6  22   3  p  3/2      -1.656212     6    18    core     -

          V      7  23   1  s  1/2    -392.053741     2     2    core     -
          V      7  23   2  s  1/2     -43.009231     2     4    core     -
          V      7  23   2  p  1/2     -36.133563
          V      7  23   2  p  3/2     -35.613270     6    10    core     -
          V      7  23   3  s  1/2      -3.952132     2    12    core     -
          V      7  23   3  p  1/2      -2.094945
          V      7  23   3  p  3/2      -2.033395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219650     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063260     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751659
          Cr     8  24   2  p  3/2     -40.118052     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500989     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470149
          Cr     8  24   3  p  3/2      -2.393370     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38945664      -345272.131    -0.997
   1   1s1/2  1/2  -1   2    -109.38942321       345272.197     0.997
                                                      0.065    -0.000

   1   2s1/2 -1/2  -1  12      -6.75244226       -23338.446    -1.000
   1   2s1/2  1/2  -1   3      -6.75240217        23338.447     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96320428        -3544.204    -1.000
   1   2p3/2 -1/2  -2   4      -3.96318783        -1182.913    -0.332
   1   2p1/2 -1/2   1   5      -3.99549699        -6004.237     0.332
   1   2p3/2  1/2  -2   3      -3.96317140         1179.899     0.335
   1   2p1/2  1/2   1   3      -3.99551341         6007.243    -0.334
   1   2p3/2  3/2  -2   3      -3.96315499         3544.212     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.067
                                      (S)             0.067
  *********************************************************


          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    -355.62557676     -1761355.940    -0.992
   2   1s1/2  1/2  -1   2    -355.62556590      1761355.985     0.992
                                                      0.045    -0.000

   2   2s1/2 -1/2  -1   8     -38.13609423      -154129.592    -0.999
   2   2s1/2  1/2  -1   3     -38.13577403       154131.295     0.999
                                                      1.703    -0.000

   2   2p3/2 -3/2  -2  10     -31.26893609       -25846.422    -0.998
   2   2p3/2 -1/2  -2   3     -31.26885047        -8619.907    -0.332
   2   2p1/2 -1/2   1   5     -31.69176829       -45064.032     0.331
   2   2p3/2  1/2  -2   3     -31.26876487         8611.145     0.333
   2   2p1/2  1/2   1   3     -31.69185228        45072.503    -0.332
   2   2p3/2  3/2  -2   3     -31.26867932        25846.711     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37320325       -21224.720    -1.000
   2   3s1/2  1/2  -1   3      -3.37225538        21224.544     1.000
                                                     -0.176     0.000

   2   3p3/2 -3/2  -2  14      -1.64106563        -2967.187    -1.000
   2   3p3/2 -1/2  -2   4      -1.64074740        -1005.836    -0.316
   2   3p1/2 -1/2   1   5      -1.68855432        -5171.683     0.316
   2   3p3/2  1/2  -2   3      -1.64043336          973.204     0.350
   2   3p1/2  1/2   1   3      -1.68886868         5204.348    -0.350
   2   3p3/2  3/2  -2   3      -1.64012333         2967.145     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.560
                                      (S)             1.572
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000813

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03439262     -2023734.064    -0.991
   3   1s1/2  1/2  -1   2    -392.03437775      2023734.244     0.991
                                                      0.180    -0.000

   3   2s1/2 -1/2  -1   7     -42.98983979      -180155.819    -0.998
   3   2s1/2  1/2  -1   3     -42.98865731       180162.289     0.998
                                                      6.470    -0.000

   3   2p3/2 -3/2  -2   9     -35.59383337       -30275.790    -0.998
   3   2p3/2 -1/2  -2   3     -35.59352165       -10107.336    -0.331
   3   2p1/2 -1/2   1   5     -36.11351102       -52999.224     0.330
   3   2p3/2  1/2  -2   3     -35.59321028        10076.969     0.334
   3   2p1/2  1/2   1   3     -36.11381597        53028.483    -0.333
   3   2p3/2  3/2  -2   3     -35.59289928        30276.884     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93700986       -25391.364    -1.000
   3   3s1/2  1/2  -1   3      -3.93392734        25389.400     1.000
                                                     -1.964     0.000

   3   3p3/2 -3/2  -2  14      -2.01928422        -3600.025    -1.000
   3   3p3/2 -1/2  -2   4      -2.01824341        -1253.296    -0.288
   3   3p1/2 -1/2   1   5      -2.07874330        -6269.509     0.288
   3   3p3/2  1/2  -2   4      -2.01723732         1153.697     0.376
   3   3p1/2  1/2   1   4      -2.07975226         6369.549    -0.376
   3   3p3/2  3/2  -2   3      -2.01626269         3599.573     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.661
                                      (S)             4.686
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000946

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20737949     -2312161.187    -0.990
   4   1s1/2  1/2  -1   2    -430.20736554      2312161.026     0.990
                                                     -0.161     0.000

   4   2s1/2 -1/2  -1   7     -48.05104791      -209114.873    -0.998
   4   2s1/2  1/2  -1   3     -48.05228492       209107.814     0.998
                                                     -7.059     0.000

   4   2p3/2 -3/2  -2   9     -40.10593570       -35187.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10625575       -11714.128    -0.334
   4   2p1/2 -1/2   1   5     -40.74017573       -61898.234     0.333
   4   2p3/2  1/2  -2   3     -40.10657611        11743.956     0.331
   4   2p1/2  1/2   1   3     -40.73986272        61869.616    -0.330
   4   2p3/2  3/2  -2   3     -40.10689678        35186.430     0.998
                                                      0.018     0.000

   4   3s1/2 -1/2  -1  11      -4.48909073       -29939.363    -1.000
   4   3s1/2  1/2  -1   3      -4.49194603        29942.980     1.000
                                                      3.617    -0.000

   4   3p3/2 -3/2  -2  14      -2.38208755        -4284.335    -1.000
   4   3p3/2 -1/2  -2   4      -2.38298351        -1387.218    -0.365
   4   3p1/2 -1/2   1   5      -2.46066271        -7604.341     0.364
   4   3p3/2  1/2  -2   4      -2.38390073         1473.820     0.301
   4   3p1/2  1/2   1   4      -2.45974029         7516.914    -0.300
   4   3p3/2  3/2  -2   3      -2.38484082         4285.158     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -3.587
                                      (S)            -3.603
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000255

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40900700      -345275.118    -0.997
   5   1s1/2  1/2  -1   2    -109.40898540       345275.171     0.997
                                                      0.053    -0.000

   5   2s1/2 -1/2  -1  12      -6.76692677       -23349.153    -1.000
   5   2s1/2  1/2  -1   3      -6.76689898        23349.165     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97783104        -3546.768    -1.000
   5   2p3/2 -1/2  -2   4      -3.97781949        -1183.318    -0.332
   5   2p1/2 -1/2   1   5      -4.01015867        -6008.987     0.332
   5   2p3/2  1/2  -2   3      -3.97780794         1181.200     0.334
   5   2p1/2  1/2   1   3      -4.01017019         6011.096    -0.334
   5   2p3/2  3/2  -2   3      -3.97779640         3546.776     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64601665     -1761354.427    -0.992
   6   1s1/2  1/2  -1   2    -355.64600745      1761354.480     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.15834821      -154128.582    -0.999
   6   2s1/2  1/2  -1   3     -38.15805282       154130.163     0.999
                                                      1.581    -0.000

   6   2p3/2 -3/2  -2  10     -31.29100030       -25845.934    -0.998
   6   2p3/2 -1/2  -2   3     -31.29092130        -8619.401    -0.332
   6   2p1/2 -1/2   1   5     -31.71383577       -45063.472     0.331
   6   2p3/2  1/2  -2   3     -31.29084233         8611.317     0.333
   6   2p1/2  1/2   1   3     -31.71391326        45071.286    -0.332
   6   2p3/2  3/2  -2   3     -31.29076338        25846.201     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39028766       -21253.549    -1.000
   6   3s1/2  1/2  -1   3      -3.38940694        21253.415     1.000
                                                     -0.134     0.000

   6   3p3/2 -3/2  -2  14      -1.65665087        -2973.837    -1.000
   6   3p3/2 -1/2  -2   4      -1.65635451        -1006.874    -0.317
   6   3p1/2 -1/2   1   5      -1.70431740        -5184.220     0.317
   6   3p3/2  1/2  -2   3      -1.65606178          976.479     0.349
   6   3p1/2  1/2   1   3      -1.70461035         5214.634    -0.349
   6   3p3/2  3/2  -2   3      -1.65577254         2973.810     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.489
                                      (S)             1.500
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000718

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05374578     -2023734.157    -0.991
   7   1s1/2  1/2  -1   2    -392.05373583      2023734.322     0.991
                                                      0.165    -0.000

   7   2s1/2 -1/2  -1   7     -43.00977077      -180155.908    -0.998
   7   2s1/2  1/2  -1   3     -43.00869139       180161.842     0.998
                                                      5.934    -0.000

   7   2p3/2 -3/2  -2   9     -35.61369582       -30275.666    -0.998
   7   2p3/2 -1/2  -2   3     -35.61341170       -10105.929    -0.331
   7   2p1/2 -1/2   1   5     -36.13342460       -53000.220     0.330
   7   2p3/2  1/2  -2   3     -35.61312788        10078.249     0.334
   7   2p1/2  1/2   1   3     -36.13370254        53026.883    -0.333
   7   2p3/2  3/2  -2   3     -35.61284436        30276.669     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95353557       -25413.005    -1.000
   7   3s1/2  1/2  -1   3      -3.95072881        25411.136     1.000
                                                     -1.868     0.000

   7   3p3/2 -3/2  -2  14      -2.03477030        -3605.304    -1.000
   7   3p3/2 -1/2  -2   4      -2.03382588        -1249.944    -0.293
   7   3p1/2 -1/2   1   5      -2.09451330        -6283.635     0.292
   7   3p3/2  1/2  -2   4      -2.03291005         1159.342     0.372
   7   3p1/2  1/2   1   4      -2.09543181         6374.653    -0.372
   7   3p3/2  3/2  -2   3      -2.03202036         3604.879     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      4.210
                                      (S)             4.231
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000753

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21963901     -2312163.839    -0.990
   8   1s1/2  1/2  -1   2    -430.21966044      2312162.790     0.990
                                                     -1.048     0.000

   8   2s1/2 -1/2  -1   7     -48.06000199      -209130.332    -0.998
   8   2s1/2  1/2  -1   3     -48.06651852       209093.945     0.998
                                                    -36.388     0.000

   8   2p3/2 -3/2  -2   9     -40.11550194       -35190.311    -0.998
   8   2p3/2 -1/2  -2   4     -40.11719321       -11650.858    -0.340
   8   2p1/2 -1/2   1   5     -40.75249945       -61959.439     0.339
   8   2p3/2  1/2  -2   3     -40.11889332        11809.175     0.326
   8   2p1/2  1/2   1   3     -40.75083712        61807.358    -0.325
   8   2p3/2  3/2  -2   3     -40.12060240        35184.167     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49336187       -29943.727    -1.000
   8   3s1/2  1/2  -1   3      -4.50861596        29959.929     1.000
                                                     16.202    -0.000

   8   3p3/2 -3/2  -2  13      -2.38596467        -4285.802    -1.000
   8   3p3/2 -1/2  -2   4      -2.39030694        -1257.489    -0.487
   8   3p1/2 -1/2   1   5      -2.47322361        -7741.326     0.487
   8   3p3/2  1/2  -2   4      -2.39516332         1729.685     0.147
   8   3p1/2  1/2   1   4      -2.46834392         7265.467    -0.147
   8   3p3/2  3/2  -2   3      -2.40077536         4289.464     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -21.141
                                      (S)           -21.233
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001410


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321147784
                  INT       -0.0321147784     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001722087
                  INT       -0.0001722087     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000022696
                  INT        0.0000022696     RAT   1.0000000000
 IT   2  charge   DNS       -0.0281338672
                  INT       -0.0281338672     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006449020
                  INT       -0.0006449020     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000882962
                  INT       -0.0000882962     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032908404
                  INT       -0.0032908404     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024174839
                  INT       -0.0024174839     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000240033
                  INT        0.0000240033     RAT   1.0000000000
 IT   4  charge   DNS        0.0132629123
                  INT        0.0132629123     RAT   1.0000000000
 IT   4  spin     DNS       -0.0020121921
                  INT       -0.0020121921     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000316124
                  INT        0.0000316124     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327049803
                  INT       -0.0327049803     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001567158
                  INT       -0.0001567158     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000045220
                  INT       -0.0000045220     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482192106
                  INT       -0.0482192106     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009309252
                  INT       -0.0009309252     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000121917
                  INT       -0.0000121917     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395802601
                  INT       -0.0395802601     RAT   1.0000000000
 IT   7  spin     DNS       -0.0013400038
                  INT       -0.0013400038     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000054379
                  INT       -0.0000054379     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220004779
                  INT       -0.0220004779     RAT   1.0000000000
 IT   8  spin     DNS        0.0040647076
                  INT        0.0040647076     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002413127
                  INT       -0.0002413127     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003029727
 <SCF>:     TOTDOSEF    31.3382320570  TOTDOSEFX   31.3382320570

 <CHRDNS>:  TOTNOS       9.0003029727  DQ           0.0003029727
 <CHRDNS>:  TOTDOS      31.3382320570  TOTDOSX     31.3382320570


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00030297 els.
 E_F CORRECTION     -0.00000967
 NEW FERMI ENERGY    0.69875492


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1414   1.0515    0.0013  -0.0005  -0.00000  0.00000    -1.32 s      0.07
  p    1.6254   1.5356    0.0033  -0.0021   0.00055 -0.00000     0.01 ns     0.00
  d    1.5442   0.3249    0.0102   0.0004  -0.00187 -0.00003    -0.00 cor    0.07
  f    0.3746   0.0597    0.0011   0.0003  -0.00049  0.00000   -0.00
 sum   3.6856   2.9717    0.0159  -0.0019  -0.00181 -0.00003    -1.32 v+c   -1.25
 E_band         1.28619731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1807   0.5634    0.0005  -0.0007  -0.00000  0.00000    -3.41 s      1.57
  p    2.7377   0.6658   -0.0380  -0.0011   0.00058 -0.00003    -0.03 ns    -0.01
  d   16.9866   2.6025   -0.3521  -0.0135   0.02169 -0.00029    -0.02 cor    1.56
  f    0.3877   0.0666    0.0011   0.0003  -0.00043  0.00001   -0.00
 sum  20.2927   3.8984   -0.3886  -0.0151   0.02183 -0.00031    -3.46 v+c   -1.90
 E_band         2.21298283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   0.6060    0.0007  -0.0010  -0.00000  0.00000    -5.43 s      4.69
  p    2.5593   0.7313   -0.0293  -0.0019   0.00064 -0.00002    -0.00 ns    -0.03
  d   18.2151   3.5910   -0.1442  -0.0437   0.01277  0.00052     0.29 cor    4.66
  f    0.3735   0.0634    0.0010   0.0003  -0.00043  0.00001   -0.00
 sum  21.3235   4.9917   -0.1719  -0.0464   0.01297  0.00051    -5.15 v+c   -0.49
 E_band         2.86275370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6388    0.0005  -0.0002  -0.00000  0.00000    -0.40 s     -3.60
  p    2.4979   0.7718   -0.0293  -0.0006   0.00071 -0.00003    -0.03 ns     0.02
  d   17.2229   4.5997   -0.1779   0.0130   0.02345 -0.00020    -0.12 cor   -3.59
  f    0.3598   0.0605    0.0012   0.0003  -0.00041  0.00001   -0.00
 sum  20.2558   6.0708   -0.2055   0.0125   0.02375 -0.00022    -0.56 v+c   -4.14
 E_band         3.49919543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0037  -0.0001  -0.00000  0.00000    -0.18 s      0.07
  p    1.5609   1.5397    0.0047  -0.0015   0.00010  0.00001     0.01 ns     0.00
  d    1.9460   0.3653   -0.0178  -0.0006  -0.00089 -0.00004     0.00 cor    0.07
  f    0.3529   0.0623   -0.0036  -0.0002  -0.00028 -0.00000    0.00
 sum   4.0967   3.0091   -0.0130  -0.0024  -0.00107 -0.00004    -0.17 v+c   -0.10
 E_band         1.26774102 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0026  -0.0005  -0.00000  0.00000    -2.38 s      1.50
  p    2.2120   0.7197   -0.0158  -0.0014   0.00017  0.00000     0.01 ns    -0.01
  d   12.4586   2.5913    0.0453  -0.0108   0.00032 -0.00000     0.03 cor    1.49
  f    0.3847   0.0685   -0.0036  -0.0002  -0.00030 -0.00000    0.00
 sum  15.2797   3.9326    0.0285  -0.0129   0.00019 -0.00001    -2.33 v+c   -0.84
 E_band         2.16573324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5940    0.0028  -0.0008  -0.00000  0.00000    -3.94 s      4.23
  p    2.1075   0.7788   -0.0115  -0.0020   0.00014  0.00001     0.03 ns    -0.02
  d   17.1925   3.5856    0.1301  -0.0318  -0.00375  0.00037     0.21 cor    4.21
  f    0.3692   0.0654   -0.0036  -0.0002  -0.00029 -0.00000    0.00
 sum  19.8952   5.0238    0.1177  -0.0348  -0.00390  0.00037    -3.71 v+c    0.50
 E_band         2.80917039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0025   0.0018  -0.00000 -0.00000    10.94 s    -21.23
  p    2.0899   0.8113   -0.0161   0.0020   0.00025 -0.00002    -0.05 ns     0.09
  d   21.1925   4.6073    0.2072   0.1960   0.08057 -0.00267    -1.84 cor  -21.14
  f    0.3546   0.0625   -0.0031  -0.0001  -0.00028 -0.00000    0.00
 sum  23.8683   6.1040    0.1905   0.1998   0.08054 -0.00269     9.05 v+c  -12.09
 E_band         3.45906554 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3382   9.0000             0.0225           -0.00053
 E_band         4.88607656 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971690584462928     
 <SCF>:   QEL    21.898376095835026     
 <SCF>:   QEL    22.991722926201120     
 <SCF>:   QEL    24.070795712216704     
 <SCF>:   QEL    13.009056171274420     
 <SCF>:   QEL    21.932625223309326     
 <SCF>:   QEL    23.023775218394572     
 <SCF>:   QEL    24.104044153634220     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831  -0.00000    1  -0.00610   0.00427
       2   721  22  21.89838  -0.10162   0.00000    1  -0.00610   0.00427
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00610   0.00427
       4   721  24  24.07080   0.07080   0.00000    1  -0.00610   0.00427
       5   721  13  13.00906   0.00906   0.00000    2   0.00610  -0.00427
       6   721  22  21.93263  -0.06737   0.00000    2   0.00610  -0.00427
       7   721  23  23.02378   0.02378   0.00000    2   0.00610  -0.00427
       8   721  24  24.10404   0.10404  -0.00000    2   0.00610  -0.00427

     total energy       -3090.30105795

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750817
 *******************************************************************************

     rms-error for type  1:  V =  8.3762D-04     B =  5.5439D-04
     rms-error for type  2:  V =  2.2841D-03     B =  1.0201D-03
     rms-error for type  3:  V =  1.0862D-03     B =  1.2085D-03
     rms-error for type  4:  V =  1.4975D-03     B =  2.9373D-03
     rms-error for type  5:  V =  1.2886D-03     B =  3.1540D-04
     rms-error for type  6:  V =  6.4289D-04     B =  1.3109D-03
     rms-error for type  7:  V =  2.1484D-04     B =  2.4230D-03
     rms-error for type  8:  V =  2.6709D-04     B =  2.0859D-03
     iter.  29     average:  V =  2.2841D-03     B =  2.9373D-03

     execution time for last iteration        11.939 sec


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


 *******************************************************************************
  29 ERR 0.228E-02 0.294E-02 EF  0.69875 -0.00001 D  31.338 M   0.0225  -0.0005
     ETOT      -3090.30105795    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389491     2     2    core     -
          Al     1  13   2  s  1/2      -6.752296     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963066     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626112     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.692134
          Ti     2  22   2  p  3/2     -31.269129     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372755     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688726
          Ti     2  22   3  p  3/2      -1.640612     6    18    core     -

          V      3  23   1  s  1/2    -392.034903     2     2    core     -
          V      3  23   2  s  1/2     -42.989544     2     4    core     -
          V      3  23   2  p  1/2     -36.113989
          V      3  23   2  p  3/2     -35.593689     6    10    core     -
          V      3  23   3  s  1/2      -3.935492     2    12    core     -
          V      3  23   3  p  1/2      -2.079231
          V      3  23   3  p  3/2      -2.017789     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207975     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051991     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740382
          Cr     4  24   2  p  3/2     -40.106776     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490519     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460179
          Cr     4  24   3  p  3/2      -2.383462     6    18    core     -

          Al     5  13   1  s  1/2    -109.409055     2     2    core     -
          Al     5  13   2  s  1/2      -6.766826     2     4    core     -
          Al     5  13   2  p  1/2      -4.010089
          Al     5  13   2  p  3/2      -3.977738     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646430     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158410     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714110
          Ti     6  22   2  p  3/2     -31.291115     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389869     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704479
          Ti     6  22   3  p  3/2      -1.656230     6    18    core     -

          V      7  23   1  s  1/2    -392.054143     2     2    core     -
          V      7  23   2  s  1/2     -43.009443     2     4    core     -
          V      7  23   2  p  1/2     -36.133800
          V      7  23   2  p  3/2     -35.613505     6    10    core     -
          V      7  23   3  s  1/2      -3.952149     2    12    core     -
          V      7  23   3  p  1/2      -2.094960
          V      7  23   3  p  3/2      -2.033409     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220250     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063587     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752024
          Cr     8  24   2  p  3/2     -40.118414     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501005     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470164
          Cr     8  24   3  p  3/2      -2.393383     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38950204      -345272.264    -0.997
   1   1s1/2  1/2  -1   2    -109.38947954       345272.309     0.997
                                                      0.046    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230962       -23338.527    -1.000
   1   2s1/2  1/2  -1   3      -6.75228268        23338.529     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96308298        -3544.230    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307188        -1182.430    -0.332
   1   2p1/2 -1/2   1   5      -3.99538662        -6004.769     0.332
   1   2p3/2  1/2  -2   3      -3.96306078         1180.395     0.334
   1   2p1/2  1/2   1   3      -3.99539771         6006.799    -0.334
   1   2p3/2  3/2  -2   3      -3.96304970         3544.235     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62611687     -1761356.222    -0.992
   2   1s1/2  1/2  -1   2    -355.62610707      1761356.276     0.992
                                                      0.054    -0.000

   2   2s1/2 -1/2  -1   8     -38.13637692      -154130.186    -0.999
   2   2s1/2  1/2  -1   3     -38.13607536       154131.794     0.999
                                                      1.608    -0.000

   2   2p3/2 -3/2  -2  10     -31.26925048       -25846.550    -0.998
   2   2p3/2 -1/2  -2   3     -31.26916978        -8619.695    -0.332
   2   2p1/2 -1/2   1   5     -31.69209465       -45064.484     0.331
   2   2p3/2  1/2  -2   3     -31.26908912         8611.436     0.333
   2   2p1/2  1/2   1   3     -31.69217381        45072.467    -0.332
   2   2p3/2  3/2  -2   3     -31.26900848        25846.822     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37320257       -21225.115    -1.000
   2   3s1/2  1/2  -1   3      -3.37230794        21224.946     1.000
                                                     -0.169     0.000

   2   3p3/2 -3/2  -2  14      -1.64105670        -2967.264    -1.000
   2   3p3/2 -1/2  -2   4      -1.64075656        -1004.895    -0.317
   2   3p1/2 -1/2   1   5      -1.68858152        -5172.786     0.316
   2   3p3/2  1/2  -2   3      -1.64046013          974.095     0.350
   2   3p1/2  1/2   1   3      -1.68887825         5203.617    -0.349
   2   3p3/2  3/2  -2   3      -1.64016730         2967.224     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.481
                                      (S)             1.493
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000773

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03490887     -2023734.322    -0.991
   3   1s1/2  1/2  -1   2    -392.03489675      2023734.504     0.991
                                                      0.182    -0.000

   3   2s1/2 -1/2  -1   7     -42.99013160      -180156.368    -0.998
   3   2s1/2  1/2  -1   3     -42.98895592       180162.819     0.998
                                                      6.451    -0.000

   3   2p3/2 -3/2  -2   9     -35.59415348       -30275.908    -0.998
   3   2p3/2 -1/2  -2   3     -35.59384380       -10107.274    -0.331
   3   2p1/2 -1/2   1   5     -36.11383740       -52999.524     0.330
   3   2p3/2  1/2  -2   3     -35.59353449        10077.107     0.334
   3   2p1/2  1/2   1   3     -36.11414033        53028.585    -0.333
   3   2p3/2  3/2  -2   3     -35.59322553        30276.998     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93702423       -25391.828    -1.000
   3   3s1/2  1/2  -1   3      -3.93395929        25389.848     1.000
                                                     -1.980     0.000

   3   3p3/2 -3/2  -2  14      -2.01929014        -3600.117    -1.000
   3   3p3/2 -1/2  -2   4      -2.01825587        -1252.979    -0.289
   3   3p1/2 -1/2   1   5      -2.07876263        -6270.010     0.289
   3   3p3/2  1/2  -2   4      -2.01725589         1153.987     0.376
   3   3p1/2  1/2   1   4      -2.07976550         6369.447    -0.375
   3   3p3/2  3/2  -2   3      -2.01628700         3599.660     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.628
                                      (S)             4.653
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000935

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20798206     -2312161.438    -0.990
   4   1s1/2  1/2  -1   2    -430.20796727      2312161.473     0.990
                                                      0.035    -0.000

   4   2s1/2 -1/2  -1   7     -48.05198883      -209112.133    -0.998
   4   2s1/2  1/2  -1   2     -48.05199250       209111.992     0.998
                                                     -0.141     0.000

   4   2p3/2 -3/2  -2   9     -40.10677787       -35187.190    -0.998
   4   2p3/2 -1/2  -2   3     -40.10677684       -11729.109    -0.333
   4   2p1/2 -1/2   1   5     -40.74038142       -61884.162     0.332
   4   2p3/2  1/2  -2   6     -40.10677582        11729.010     0.333
   4   2p1/2  1/2   1   3     -40.74038261        61884.284    -0.332
   4   2p3/2  3/2  -2   2     -40.10677479        35187.166     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49053636       -29941.320    -1.000
   4   3s1/2  1/2  -1   3      -4.49050098        29941.837     1.000
                                                      0.517    -0.000

   4   3p3/2 -3/2  -2  14      -2.38348867        -4284.757    -1.000
   4   3p3/2 -1/2  -2   3      -2.38347113        -1429.092    -0.333
   4   3p1/2 -1/2   1   5      -2.46017059        -7562.271     0.332
   4   3p3/2  1/2  -2   3      -2.38345360         1427.455     0.334
   4   3p1/2  1/2   1   3      -2.46018737         7563.782    -0.334
   4   3p3/2  3/2  -2   3      -2.38343608         4284.880     1.000
                                                     -0.002     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000064

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40905986      -345275.227    -0.997
   5   1s1/2  1/2  -1   2    -109.40905088       345275.264     0.997
                                                      0.036    -0.000

   5   2s1/2 -1/2  -1  12      -6.76683289       -23349.199    -1.000
   5   2s1/2  1/2  -1   3      -6.76681961        23349.215     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97774635        -3546.786    -1.000
   5   2p3/2 -1/2  -2   3      -3.97774061        -1182.789    -0.333
   5   2p1/2 -1/2   1   5      -4.01008578        -6009.549     0.333
   5   2p3/2  1/2  -2   3      -3.97773488         1181.738     0.334
   5   2p1/2  1/2   1   3      -4.01009150         6010.594    -0.333
   5   2p3/2  3/2  -2   3      -3.97772914         3546.792     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64643432     -1761354.672    -0.992
   6   1s1/2  1/2  -1   2    -355.64642624      1761354.727     0.992
                                                      0.055    -0.000

   6   2s1/2 -1/2  -1   8     -38.15852554      -154129.190    -0.999
   6   2s1/2  1/2  -1   3     -38.15829347       154130.432     0.999
                                                      1.242    -0.000

   6   2p3/2 -3/2  -2  10     -31.29120880       -25846.061    -0.998
   6   2p3/2 -1/2  -2   3     -31.29114654        -8618.576    -0.332
   6   2p1/2 -1/2   1   5     -31.71407934       -45064.469     0.332
   6   2p3/2  1/2  -2   3     -31.29108430         8612.205     0.333
   6   2p1/2  1/2   1   3     -31.71414042        45070.630    -0.332
   6   2p3/2  3/2  -2   3     -31.29102208        25846.270     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39021743       -21253.752    -1.000
   6   3s1/2  1/2  -1   3      -3.38952078        21253.662     1.000
                                                     -0.090     0.000

   6   3p3/2 -3/2  -2  14      -1.65657791        -2973.874    -1.000
   6   3p3/2 -1/2  -2   4      -1.65634352        -1003.591    -0.320
   6   3p1/2 -1/2   1   5      -1.70436515        -5187.599     0.320
   6   3p3/2  1/2  -2   3      -1.65611139          979.492     0.346
   6   3p1/2  1/2   1   3      -1.70459741         5211.705    -0.346
   6   3p3/2  3/2  -2   3      -1.65588146         2973.860     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.198
                                      (S)             1.207
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000604

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05414657     -2023734.393    -0.991
   7   1s1/2  1/2  -1   2    -392.05414008      2023734.543     0.991
                                                      0.150    -0.000

   7   2s1/2 -1/2  -1   7     -43.00992155      -180156.669    -0.998
   7   2s1/2  1/2  -1   3     -43.00896366       180161.956     0.998
                                                      5.287    -0.000

   7   2p3/2 -3/2  -2   9     -35.61388256       -30275.816    -0.998
   7   2p3/2 -1/2  -2   3     -35.61363068       -10104.384    -0.331
   7   2p1/2 -1/2   1   5     -36.13367715       -53001.907     0.330
   7   2p3/2  1/2  -2   3     -35.61337904        10079.843     0.334
   7   2p1/2  1/2   1   3     -36.13392355        53025.543    -0.333
   7   2p3/2  3/2  -2   3     -35.61312764        30276.710     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95339552       -25413.181    -1.000
   7   3s1/2  1/2  -1   3      -3.95090320        25411.493     1.000
                                                     -1.688     0.000

   7   3p3/2 -3/2  -2  14      -2.03462956        -3605.333    -1.000
   7   3p3/2 -1/2  -2   4      -2.03379394        -1244.246    -0.297
   7   3p1/2 -1/2   1   5      -2.09457344        -6289.460     0.297
   7   3p3/2  1/2  -2   4      -2.03298074         1163.827     0.368
   7   3p1/2  1/2   1   4      -2.09538904         6370.254    -0.368
   7   3p3/2  3/2  -2   3      -2.03218826         3604.951     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.730
                                      (S)             3.749
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000673

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023878     -2312164.121    -0.990
   8   1s1/2  1/2  -1   2    -430.22026066      2312163.201     0.990
                                                     -0.921     0.000

   8   2s1/2 -1/2  -1   7     -48.06072755      -209128.792    -0.998
   8   2s1/2  1/2  -1   3     -48.06644606       209096.882     0.998
                                                    -31.910     0.000

   8   2p3/2 -3/2  -2   9     -40.11617536       -35190.081    -0.998
   8   2p3/2 -1/2  -2   4     -40.11766080       -11660.371    -0.339
   8   2p1/2 -1/2   1   5     -40.75276037       -61950.617     0.338
   8   2p3/2  1/2  -2   3     -40.11915305        11799.331     0.326
   8   2p1/2  1/2   1   3     -40.75130124        61817.126    -0.325
   8   2p3/2  3/2  -2   3     -40.12065221        35184.693     0.998
                                                      0.081     0.000

   8   3s1/2 -1/2  -1  11      -4.49431206       -29945.113    -1.000
   8   3s1/2  1/2  -1   3      -4.50769730        29959.320     1.000
                                                     14.207    -0.000

   8   3p3/2 -3/2  -2  13      -2.38688566        -4286.096    -1.000
   8   3p3/2 -1/2  -2   4      -2.39075571        -1272.503    -0.471
   8   3p1/2 -1/2   1   5      -2.47280213        -7726.233     0.470
   8   3p3/2  1/2  -2   4      -2.39503311         1685.561     0.171
   8   3p1/2  1/2   1   4      -2.46850429         7309.963    -0.171
   8   3p3/2  3/2  -2   3      -2.39988179         4289.309     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -18.542
                                      (S)           -18.624
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001240


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321129253
                  INT       -0.0321129253     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001272514
                  INT       -0.0001272514     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016466
                  INT        0.0000016466     RAT   1.0000000000
 IT   2  charge   DNS       -0.0281224519
                  INT       -0.0281224519     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006191064
                  INT       -0.0006191064     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000665643
                  INT       -0.0000665643     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032683444
                  INT       -0.0032683444     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023304294
                  INT       -0.0023304294     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000383899
                  INT        0.0000383899     RAT   1.0000000000
 IT   4  charge   DNS        0.0132832684
                  INT        0.0132832684     RAT   1.0000000000
 IT   4  spin     DNS       -0.0020889313
                  INT       -0.0020889313     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000208225
                  INT        0.0000208225     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327017086
                  INT       -0.0327017086     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001308097
                  INT       -0.0001308097     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000032912
                  INT       -0.0000032912     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482208758
                  INT       -0.0482208758     RAT   1.0000000000
 IT   6  spin     DNS       -0.0007434436
                  INT       -0.0007434436     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000010911
                  INT       -0.0000010911     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395845313
                  INT       -0.0395845313     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008943315
                  INT       -0.0008943315     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000043299
                  INT       -0.0000043299     RAT   1.0000000000
 IT   8  charge   DNS       -0.0219998531
                  INT       -0.0219998531     RAT   1.0000000000
 IT   8  spin     DNS        0.0040828082
                  INT        0.0040828082     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002171297
                  INT       -0.0002171297     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999209217
 <SCF>:     TOTDOSEF    31.3368985157  TOTDOSEFX   31.3368985157

 <CHRDNS>:  TOTNOS       8.9999209217  DQ          -0.0000790783
 <CHRDNS>:  TOTDOS      31.3368985157  TOTDOSX     31.3368985157


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007908 els.
 E_F CORRECTION      0.00000252
 NEW FERMI ENERGY    0.69875744


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0012  -0.0004  -0.00000  0.00000    -1.00 s      0.05
  p    1.6254   1.5356    0.0078  -0.0015   0.00046 -0.00000     0.01 ns     0.00
  d    1.5439   0.3248    0.0118   0.0003  -0.00151 -0.00003    -0.00 cor    0.05
  f    0.3747   0.0597    0.0020   0.0003  -0.00040  0.00000   -0.00
 sum   3.6853   2.9716    0.0229  -0.0012  -0.00145 -0.00003    -1.00 v+c   -0.95
 E_band         1.28619085 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1807   0.5634    0.0007  -0.0005  -0.00000  0.00000    -2.73 s      1.49
  p    2.7380   0.6658   -0.0232  -0.0011   0.00044 -0.00002    -0.02 ns    -0.01
  d   16.9911   2.6026   -0.3365  -0.0122   0.02029 -0.00021    -0.01 cor    1.48
  f    0.3877   0.0666    0.0020   0.0003  -0.00036  0.00001   -0.00
 sum  20.2975   3.8984   -0.3571  -0.0136   0.02037 -0.00023    -2.76 v+c   -1.28
 E_band         2.21301864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0009  -0.0009  -0.00000  0.00000    -4.78 s      4.65
  p    2.5597   0.7313   -0.0156  -0.0018   0.00049 -0.00002    -0.00 ns    -0.03
  d   18.2180   3.5910   -0.1283  -0.0420   0.00894  0.00058     0.30 cor    4.63
  f    0.3735   0.0634    0.0019   0.0002  -0.00036  0.00000   -0.00
 sum  21.3266   4.9917   -0.1411  -0.0445   0.00906  0.00057    -4.48 v+c    0.15
 E_band         2.86276535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6388    0.0008  -0.0004  -0.00000  0.00000    -2.15 s      0.41
  p    2.4979   0.7719   -0.0147  -0.0011   0.00053 -0.00002    -0.01 ns    -0.00
  d   17.2123   4.5997   -0.0215  -0.0163   0.00821  0.00011     0.11 cor    0.41
  f    0.3598   0.0605    0.0020   0.0003  -0.00034  0.00001   -0.00
 sum  20.2453   6.0708   -0.0334  -0.0176   0.00839  0.00009    -2.05 v+c   -1.64
 E_band         3.49922944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0035   0.0001  -0.00000 -0.00000     0.37 s      0.05
  p    1.5609   1.5398    0.0085  -0.0009   0.00001  0.00001     0.01 ns     0.00
  d    1.9462   0.3653   -0.0126  -0.0008  -0.00019 -0.00003     0.01 cor    0.05
  f    0.3528   0.0623   -0.0023  -0.0003  -0.00014 -0.00000    0.00
 sum   4.0968   3.0091   -0.0029  -0.0019  -0.00033 -0.00002     0.39 v+c    0.44
 E_band         1.26776836 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0030  -0.0004  -0.00000  0.00000    -1.62 s      1.21
  p    2.2123   0.7197   -0.0039  -0.0014   0.00003  0.00001     0.02 ns    -0.01
  d   12.4585   2.5913    0.0947  -0.0079  -0.00191  0.00006     0.03 cor    1.20
  f    0.3846   0.0685   -0.0022  -0.0003  -0.00015 -0.00000    0.00
 sum  15.2800   3.9326    0.0915  -0.0099  -0.00203  0.00006    -1.56 v+c   -0.36
 E_band         2.16575837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5940    0.0031  -0.0006  -0.00000  0.00000    -3.02 s      3.75
  p    2.1079   0.7788   -0.0006  -0.0018   0.00001  0.00001     0.03 ns    -0.02
  d   17.1939   3.5856    0.1742  -0.0253  -0.00597  0.00034     0.18 cor    3.73
  f    0.3692   0.0654   -0.0023  -0.0003  -0.00015 -0.00000    0.00
 sum  19.8969   5.0238    0.1743  -0.0280  -0.00611  0.00035    -2.81 v+c    0.92
 E_band         2.80917925 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6231    0.0028   0.0017  -0.00000 -0.00000    10.11 s    -18.62
  p    2.0901   0.8113   -0.0048   0.0017   0.00010 -0.00002    -0.04 ns     0.08
  d   21.1915   4.6073    0.2154   0.1763   0.07054 -0.00235    -1.64 cor  -18.54
  f    0.3546   0.0625   -0.0018  -0.0002  -0.00014 -0.00000    0.00
 sum  23.8674   6.1041    0.2116   0.1795   0.07050 -0.00237     8.43 v+c  -10.11
 E_band         3.45923429 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3369   9.0000             0.0137           -0.00033
 E_band         4.88614410 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971628850510266     
 <SCF>:   QEL    21.898372497984255     
 <SCF>:   QEL    22.991660288689314     
 <SCF>:   QEL    24.070849721051644     
 <SCF>:   QEL    13.009110350299412     
 <SCF>:   QEL    21.932640950743533     
 <SCF>:   QEL    23.023751339084935     
 <SCF>:   QEL    24.104128247923157     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97163  -0.02837  -0.00000    1  -0.00612   0.00429
       2   721  22  21.89837  -0.10163   0.00000    1  -0.00612   0.00429
       3   721  23  22.99166  -0.00834  -0.00000    1  -0.00612   0.00429
       4   721  24  24.07085   0.07085  -0.00000    1  -0.00612   0.00429
       5   721  13  13.00911   0.00911   0.00000    2   0.00612  -0.00429
       6   721  22  21.93264  -0.06736   0.00000    2   0.00612  -0.00429
       7   721  23  23.02375   0.02375   0.00000    2   0.00612  -0.00429
       8   721  24  24.10413   0.10413   0.00000    2   0.00612  -0.00429

     total energy       -3090.30106457

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  1.0700D-03     B =  5.1460D-04
     rms-error for type  2:  V =  1.9887D-03     B =  1.2948D-03
     rms-error for type  3:  V =  5.0734D-04     B =  1.5420D-03
     rms-error for type  4:  V =  6.6193D-04     B =  1.4213D-03
     rms-error for type  5:  V =  1.0448D-03     B =  3.0003D-04
     rms-error for type  6:  V =  4.5011D-04     B =  1.3856D-03
     rms-error for type  7:  V =  7.8846D-04     B =  2.7819D-03
     rms-error for type  8:  V =  8.5126D-04     B =  1.1688D-03
     iter.  30     average:  V =  1.9887D-03     B =  2.7819D-03

     execution time for last iteration        11.935 sec


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


 *******************************************************************************
  30 ERR 0.199E-02 0.278E-02 EF  0.69876  0.00000 D  31.337 M   0.0137  -0.0003
     ETOT      -3090.30106457    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389499     2     2    core     -
          Al     1  13   2  s  1/2      -6.752291     2     4    core     -
          Al     1  13   2  p  1/2      -3.995388
          Al     1  13   2  p  3/2      -3.963062     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626138     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.692164
          Ti     2  22   2  p  3/2     -31.269159     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372760     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688729
          Ti     2  22   3  p  3/2      -1.640614     6    18    core     -

          V      3  23   1  s  1/2    -392.034875     2     2    core     -
          V      3  23   2  s  1/2     -42.989539     2     4    core     -
          V      3  23   2  p  1/2     -36.113981
          V      3  23   2  p  3/2     -35.593682     6    10    core     -
          V      3  23   3  s  1/2      -3.935490     2    12    core     -
          V      3  23   3  p  1/2      -2.079229
          V      3  23   3  p  3/2      -2.017786     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207866     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051940     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740324
          Cr     4  24   2  p  3/2     -40.106719     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490511     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460172
          Cr     4  24   3  p  3/2      -2.383456     6    18    core     -

          Al     5  13   1  s  1/2    -109.409041     2     2    core     -
          Al     5  13   2  s  1/2      -6.766806     2     4    core     -
          Al     5  13   2  p  1/2      -4.010069
          Al     5  13   2  p  3/2      -3.977718     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646449     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158428     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714129
          Ti     6  22   2  p  3/2     -31.291135     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389873     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704482
          Ti     6  22   3  p  3/2      -1.656232     6    18    core     -

          V      7  23   1  s  1/2    -392.054124     2     2    core     -
          V      7  23   2  s  1/2     -43.009438     2     4    core     -
          V      7  23   2  p  1/2     -36.133794
          V      7  23   2  p  3/2     -35.613499     6    10    core     -
          V      7  23   3  s  1/2      -3.952148     2    12    core     -
          V      7  23   3  p  1/2      -2.094958
          V      7  23   3  p  3/2      -2.033407     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220182     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063565     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751996
          Cr     8  24   2  p  3/2     -40.118387     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501004     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470164
          Cr     8  24   3  p  3/2      -2.393383     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38950853      -345272.272    -0.997
   1   1s1/2  1/2  -1   2    -109.38948929       345272.311     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230244       -23338.536    -1.000
   1   2s1/2  1/2  -1   3      -6.75227944        23338.537     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307650        -3544.233    -1.000
   1   2p3/2 -1/2  -2   4      -3.96306700        -1182.283    -0.332
   1   2p1/2 -1/2   1   5      -3.99538338        -6004.920     0.332
   1   2p3/2  1/2  -2   3      -3.96305752         1180.543     0.334
   1   2p1/2  1/2   1   3      -3.99539286         6006.656    -0.334
   1   2p3/2  3/2  -2   3      -3.96304803         3544.237     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62614304     -1761356.210    -0.992
   2   1s1/2  1/2  -1   2    -355.62613365      1761356.265     0.992
                                                      0.056    -0.000

   2   2s1/2 -1/2  -1   8     -38.13640214      -154130.219    -0.999
   2   2s1/2  1/2  -1   3     -38.13610877       154131.785     0.999
                                                      1.566    -0.000

   2   2p3/2 -3/2  -2  10     -31.26927665       -25846.555    -0.998
   2   2p3/2 -1/2  -2   3     -31.26919814        -8619.583    -0.332
   2   2p1/2 -1/2   1   5     -31.69212518       -45064.594     0.331
   2   2p3/2  1/2  -2   3     -31.26911965         8611.548     0.333
   2   2p1/2  1/2   1   3     -31.69220220        45072.361    -0.332
   2   2p3/2  3/2  -2   3     -31.26904119        25846.820     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37319491       -21225.187    -1.000
   2   3s1/2  1/2  -1   3      -3.37232419        21225.020     1.000
                                                     -0.167     0.000

   2   3p3/2 -3/2  -2  14      -1.64104688        -2967.278    -1.000
   2   3p3/2 -1/2  -2   4      -1.64075487        -1004.465    -0.317
   2   3p1/2 -1/2   1   5      -1.68858765        -5173.247     0.317
   2   3p3/2  1/2  -2   3      -1.64046639          974.491     0.349
   2   3p1/2  1/2   1   3      -1.68887642         5203.252    -0.349
   2   3p3/2  3/2  -2   3      -1.64018130         2967.239     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.444
                                      (S)             1.455
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000753

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03488076     -2023734.286    -0.991
   3   1s1/2  1/2  -1   2    -392.03486953      2023734.467     0.991
                                                      0.182    -0.000

   3   2s1/2 -1/2  -1   7     -42.99012257      -180156.352    -0.998
   3   2s1/2  1/2  -1   3     -42.98895538       180162.761     0.998
                                                      6.409    -0.000

   3   2p3/2 -3/2  -2   9     -35.59414287       -30275.902    -0.998
   3   2p3/2 -1/2  -2   3     -35.59383551       -10107.157    -0.331
   3   2p1/2 -1/2   1   5     -36.11383122       -52999.618     0.330
   3   2p3/2  1/2  -2   3     -35.59352851        10077.216     0.334
   3   2p1/2  1/2   1   3     -36.11413187        53028.461    -0.333
   3   2p3/2  3/2  -2   3     -35.59322187        30276.986     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93701122       -25391.843    -1.000
   3   3s1/2  1/2  -1   3      -3.93396856        25389.869     1.000
                                                     -1.974     0.000

   3   3p3/2 -3/2  -2  14      -2.01927655        -3600.120    -1.000
   3   3p3/2 -1/2  -2   4      -2.01825018        -1252.562    -0.289
   3   3p1/2 -1/2   1   5      -2.07876343        -6270.435     0.289
   3   3p3/2  1/2  -2   4      -2.01725758         1154.303     0.375
   3   3p1/2  1/2   1   4      -2.07975891         6369.138    -0.375
   3   3p3/2  3/2  -2   3      -2.01629563         3599.665     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.592
                                      (S)             4.617
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000925

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20787369     -2312161.323    -0.990
   4   1s1/2  1/2  -1   2    -430.20785854      2312161.418     0.990
                                                      0.096    -0.000

   4   2s1/2 -1/2  -1   7     -48.05212978      -209110.937    -0.998
   4   2s1/2  1/2  -1   3     -48.05175107       209112.940     0.998
                                                      2.003    -0.000

   4   2p3/2 -3/2  -2   9     -40.10687031       -35186.981    -0.998
   4   2p3/2 -1/2  -2   3     -40.10676961       -11733.742    -0.332
   4   2p1/2 -1/2   1   5     -40.74027515       -61879.654     0.331
   4   2p3/2  1/2  -2   3     -40.10666893        11724.365     0.333
   4   2p1/2  1/2   1   3     -40.74037376        61888.687    -0.332
   4   2p3/2  3/2  -2   3     -40.10656829        35187.319     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49097625       -29941.735    -1.000
   4   3s1/2  1/2  -1   3      -4.49004516        29941.286     1.000
                                                     -0.449     0.000

   4   3p3/2 -3/2  -2  14      -2.38391657        -4284.851    -1.000
   4   3p3/2 -1/2  -2   4      -2.38360683        -1443.003    -0.322
   4   3p1/2 -1/2   1   5      -2.46002052        -7548.221     0.322
   4   3p3/2  1/2  -2   3      -2.38329958         1414.043     0.344
   4   3p1/2  1/2   1   3      -2.46032841         7577.273    -0.344
   4   3p3/2  3/2  -2   3      -2.38299477         4284.757     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.642
                                      (S)             1.649
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000163

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40904333      -345275.231    -0.997
   5   1s1/2  1/2  -1   2    -109.40903815       345275.262     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.76681057       -23349.195    -1.000
   5   2s1/2  1/2  -1   3      -6.76680165        23349.212     1.000
                                                      0.017    -0.000

   5   2p3/2 -3/2  -2  18      -3.97772427        -3546.786    -1.000
   5   2p3/2 -1/2  -2   3      -3.97772029        -1182.628    -0.333
   5   2p1/2 -1/2   1   5      -4.01006721        -6009.709     0.333
   5   2p3/2  1/2  -2   3      -3.97771631         1181.899     0.334
   5   2p1/2  1/2   1   3      -4.01007117         6010.433    -0.333
   5   2p3/2  3/2  -2   2      -3.97771234         3546.791     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64645258     -1761354.665    -0.992
   6   1s1/2  1/2  -1   2    -355.64644481      1761354.720     0.992
                                                      0.055    -0.000

   6   2s1/2 -1/2  -1   8     -38.15853329      -154129.260    -0.999
   6   2s1/2  1/2  -1   3     -38.15832348       154130.382     0.999
                                                      1.122    -0.000

   6   2p3/2 -3/2  -2  10     -31.29121914       -25846.072    -0.998
   6   2p3/2 -1/2  -2   3     -31.29116276        -8618.276    -0.332
   6   2p1/2 -1/2   1   5     -31.71410139       -45064.763     0.332
   6   2p3/2  1/2  -2   3     -31.29110639         8612.505     0.333
   6   2p1/2  1/2   1   3     -31.71415671        45070.342    -0.332
   6   2p3/2  3/2  -2   3     -31.29105004        25846.261     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39018860       -21253.781    -1.000
   6   3s1/2  1/2  -1   3      -3.38955698        21253.707     1.000
                                                     -0.074     0.000

   6   3p3/2 -3/2  -2  14      -1.65654847        -2973.879    -1.000
   6   3p3/2 -1/2  -2   4      -1.65633590        -1002.437    -0.322
   6   3p1/2 -1/2   1   5      -1.70437831        -5188.771     0.321
   6   3p3/2  1/2  -2   3      -1.65612520          980.563     0.345
   6   3p1/2  1/2   1   3      -1.70458911         5210.648    -0.345
   6   3p3/2  3/2  -2   3      -1.65591632         2973.870     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.095
                                      (S)             1.103
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000562

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05412672     -2023734.372    -0.991
   7   1s1/2  1/2  -1   2    -392.05412125      2023734.515     0.991
                                                      0.143    -0.000

   7   2s1/2 -1/2  -1   7     -43.00989104      -180156.784    -0.998
   7   2s1/2  1/2  -1   3     -43.00898447       180161.794     0.998
                                                      5.010    -0.000

   7   2p3/2 -3/2  -2   9     -35.61385592       -30275.834    -0.998
   7   2p3/2 -1/2  -2   3     -35.61361762       -10103.719    -0.332
   7   2p1/2 -1/2   1   5     -36.13367733       -53002.536     0.331
   7   2p3/2  1/2  -2   3     -35.61337953        10080.499     0.334
   7   2p1/2  1/2   1   3     -36.13391046        53024.898    -0.333
   7   2p3/2  3/2  -2   3     -35.61314166        30276.680     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95332747       -25413.141    -1.000
   7   3s1/2  1/2  -1   3      -3.95096821        25411.534     1.000
                                                     -1.607     0.000

   7   3p3/2 -3/2  -2  14      -2.03456284        -3605.324    -1.000
   7   3p3/2 -1/2  -2   4      -2.03377299        -1241.853    -0.299
   7   3p1/2 -1/2   1   5      -2.09459146        -6291.862     0.299
   7   3p3/2  1/2  -2   4      -2.03300319         1165.736     0.366
   7   3p1/2  1/2   1   4      -2.09536354         6368.335    -0.366
   7   3p3/2  3/2  -2   3      -2.03225199         3604.960     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.529
                                      (S)             3.547
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000639

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22017109     -2312164.031    -0.990
   8   1s1/2  1/2  -1   2    -430.22019298      2312163.151     0.990
                                                     -0.880     0.000

   8   2s1/2 -1/2  -1   7     -48.06083136      -209127.997    -0.998
   8   2s1/2  1/2  -1   3     -48.06629863       209097.497     0.998
                                                    -30.500     0.000

   8   2p3/2 -3/2  -2   9     -40.11624658       -35189.941    -0.998
   8   2p3/2 -1/2  -2   4     -40.11766715       -11663.349    -0.339
   8   2p1/2 -1/2   1   5     -40.75270040       -61947.716     0.337
   8   2p3/2  1/2  -2   3     -40.11909395        11796.215     0.327
   8   2p1/2  1/2   1   3     -40.75130526        61820.078    -0.326
   8   2p3/2  3/2  -2   3     -40.12052707        35184.791     0.998
                                                      0.078     0.000

   8   3s1/2 -1/2  -1  11      -4.49460591       -29945.413    -1.000
   8   3s1/2  1/2  -1   3      -4.50740288        29958.987     1.000
                                                     13.574    -0.000

   8   3p3/2 -3/2  -2  13      -2.38717111        -4286.163    -1.000
   8   3p3/2 -1/2  -2   4      -2.39088934        -1277.538    -0.465
   8   3p1/2 -1/2   1   5      -2.47266785        -7721.118     0.465
   8   3p3/2  1/2  -2   4      -2.39498322         1672.085     0.179
   8   3p1/2  1/2   1   4      -2.46855444         7323.501    -0.178
   8   3p3/2  3/2  -2   3      -2.39959622         4289.234     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -17.729
                                      (S)           -17.806
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001187


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321137280
                  INT       -0.0321137280     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001138028
                  INT       -0.0001138028     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014743
                  INT        0.0000014743     RAT   1.0000000000
 IT   2  charge   DNS       -0.0281139447
                  INT       -0.0281139447     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006054565
                  INT       -0.0006054565     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000601687
                  INT       -0.0000601687     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032595272
                  INT       -0.0032595272     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022991002
                  INT       -0.0022991002     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000425477
                  INT        0.0000425477     RAT   1.0000000000
 IT   4  charge   DNS        0.0132826496
                  INT        0.0132826496     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021147950
                  INT       -0.0021147950     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000173954
                  INT        0.0000173954     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327013387
                  INT       -0.0327013387     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001228247
                  INT       -0.0001228247     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000028928
                  INT       -0.0000028928     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482233059
                  INT       -0.0482233059     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006852573
                  INT       -0.0006852573     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000022636
                  INT        0.0000022636     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395886256
                  INT       -0.0395886256     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007521558
                  INT       -0.0007521558     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000044820
                  INT       -0.0000044820     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220043728
                  INT       -0.0220043728     RAT   1.0000000000
 IT   8  spin     DNS        0.0040813290
                  INT        0.0040813290     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002096301
                  INT       -0.0002096301     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999623586
 <SCF>:     TOTDOSEF    31.3348347972  TOTDOSEFX   31.3348347972

 <CHRDNS>:  TOTNOS       8.9999623586  DQ          -0.0000376414
 <CHRDNS>:  TOTDOS      31.3348347972  TOTDOSX     31.3348347972


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003764 els.
 E_F CORRECTION      0.00000120
 NEW FERMI ENERGY    0.69875864


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0012  -0.0003  -0.00000  0.00000    -0.91 s      0.04
  p    1.6252   1.5356    0.0091  -0.0013   0.00043 -0.00000     0.01 ns     0.00
  d    1.5439   0.3248    0.0123   0.0003  -0.00140 -0.00002    -0.00 cor    0.04
  f    0.3747   0.0597    0.0023   0.0003  -0.00037  0.00000   -0.00
 sum   3.6851   2.9716    0.0249  -0.0010  -0.00134 -0.00003    -0.91 v+c   -0.87
 E_band         1.28619523 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0007  -0.0005  -0.00000  0.00000    -2.52 s      1.45
  p    2.7378   0.6658   -0.0189  -0.0010   0.00040 -0.00002    -0.02 ns    -0.01
  d   16.9917   2.6025   -0.3324  -0.0117   0.01984 -0.00018    -0.00 cor    1.44
  f    0.3877   0.0666    0.0023   0.0003  -0.00033  0.00000   -0.00
 sum  20.2978   3.8984   -0.3482  -0.0130   0.01990 -0.00020    -2.54 v+c   -1.10
 E_band         2.21302020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0009  -0.0009  -0.00000  0.00000    -4.57 s      4.62
  p    2.5594   0.7313   -0.0116  -0.0017   0.00044 -0.00002     0.00 ns    -0.02
  d   18.2169   3.5909   -0.1251  -0.0414   0.00781  0.00059     0.31 cor    4.59
  f    0.3735   0.0634    0.0022   0.0002  -0.00034  0.00000   -0.00
 sum  21.3254   4.9916   -0.1335  -0.0437   0.00792  0.00058    -4.27 v+c    0.32
 E_band         2.86277087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6388    0.0009  -0.0005  -0.00000  0.00000    -2.69 s      1.65
  p    2.4976   0.7719   -0.0104  -0.0012   0.00048 -0.00002    -0.01 ns    -0.01
  d   17.2074   4.5997    0.0259  -0.0254   0.00348  0.00020     0.18 cor    1.64
  f    0.3598   0.0605    0.0022   0.0003  -0.00032  0.00000   -0.00
 sum  20.2401   6.0709    0.0186  -0.0269   0.00363  0.00019    -2.51 v+c   -0.87
 E_band         3.49923405 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0035   0.0001  -0.00000 -0.00000     0.53 s      0.05
  p    1.5608   1.5398    0.0096  -0.0008  -0.00002  0.00001     0.01 ns     0.00
  d    1.9461   0.3653   -0.0111  -0.0009   0.00002 -0.00002     0.01 cor    0.05
  f    0.3528   0.0623   -0.0019  -0.0003  -0.00009 -0.00000    0.00
 sum   4.0966   3.0091    0.0001  -0.0018  -0.00010 -0.00002     0.55 v+c    0.60
 E_band         1.26776922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0031  -0.0003  -0.00000  0.00000    -1.38 s      1.10
  p    2.2122   0.7197   -0.0004  -0.0013  -0.00001  0.00001     0.02 ns    -0.01
  d   12.4581   2.5913    0.1095  -0.0069  -0.00262  0.00007     0.04 cor    1.09
  f    0.3846   0.0685   -0.0018  -0.0003  -0.00011 -0.00000    0.00
 sum  15.2794   3.9326    0.1104  -0.0089  -0.00273  0.00007    -1.32 v+c   -0.23
 E_band         2.16575622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0032  -0.0006  -0.00000  0.00000    -2.71 s      3.55
  p    2.1077   0.7788    0.0026  -0.0018  -0.00003  0.00001     0.03 ns    -0.02
  d   17.1938   3.5856    0.1878  -0.0230  -0.00663  0.00032     0.17 cor    3.53
  f    0.3691   0.0654   -0.0019  -0.0003  -0.00010 -0.00000    0.00
 sum  19.8966   5.0237    0.1916  -0.0256  -0.00676  0.00033    -2.51 v+c    1.02
 E_band         2.80917157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6231    0.0029   0.0017  -0.00000 -0.00000     9.84 s    -17.81
  p    2.0899   0.8113   -0.0015   0.0016   0.00005 -0.00001    -0.04 ns     0.08
  d   21.1915   4.6073    0.2177   0.1701   0.06734 -0.00225    -1.57 cor  -17.73
  f    0.3545   0.0625   -0.0015  -0.0002  -0.00009 -0.00000    0.00
 sum  23.8672   6.1041    0.2177   0.1731   0.06730 -0.00227     8.23 v+c   -9.50
 E_band         3.45927369 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3348   9.0000             0.0111           -0.00027
 E_band         4.88615478 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971637718636376     
 <SCF>:   QEL    21.898350937524146     
 <SCF>:   QEL    22.991648214785069     
 <SCF>:   QEL    24.070878251242103     
 <SCF>:   QEL    13.009102059232392     
 <SCF>:   QEL    21.932632994230747     
 <SCF>:   QEL    23.023735584447422     
 <SCF>:   QEL    24.104138188515037     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97164  -0.02836  -0.00000    1  -0.00611   0.00428
       2   721  22  21.89835  -0.10165  -0.00000    1  -0.00611   0.00428
       3   721  23  22.99165  -0.00835   0.00000    1  -0.00611   0.00428
       4   721  24  24.07088   0.07088  -0.00000    1  -0.00611   0.00428
       5   721  13  13.00910   0.00910   0.00000    2   0.00611  -0.00428
       6   721  22  21.93263  -0.06737   0.00000    2   0.00611  -0.00428
       7   721  23  23.02374   0.02374  -0.00000    2   0.00611  -0.00428
       8   721  24  24.10414   0.10414   0.00000    2   0.00611  -0.00428

     total energy       -3090.30106629

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.0146D-03     B =  4.9521D-04
     rms-error for type  2:  V =  1.4951D-03     B =  1.3529D-03
     rms-error for type  3:  V =  5.8321D-04     B =  1.6145D-03
     rms-error for type  4:  V =  6.3752D-04     B =  1.0522D-03
     rms-error for type  5:  V =  1.0270D-03     B =  3.0047D-04
     rms-error for type  6:  V =  3.8562D-04     B =  1.3789D-03
     rms-error for type  7:  V =  8.9367D-04     B =  2.8481D-03
     rms-error for type  8:  V =  1.0361D-03     B =  9.3294D-04
     iter.  31     average:  V =  1.4951D-03     B =  2.8481D-03

     execution time for last iteration        11.937 sec


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


 *******************************************************************************
  31 ERR 0.150E-02 0.285E-02 EF  0.69876  0.00000 D  31.335 M   0.0111  -0.0003
     ETOT      -3090.30106629    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389484     2     2    core     -
          Al     1  13   2  s  1/2      -6.752317     2     4    core     -
          Al     1  13   2  p  1/2      -3.995413
          Al     1  13   2  p  3/2      -3.963087     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625950     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136187     2     4    core     -
          Ti     2  22   2  p  1/2     -31.692081
          Ti     2  22   2  p  3/2     -31.269077     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372760     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688728
          Ti     2  22   3  p  3/2      -1.640614     6    18    core     -

          V      3  23   1  s  1/2    -392.034606     2     2    core     -
          V      3  23   2  s  1/2     -42.989412     2     4    core     -
          V      3  23   2  p  1/2     -36.113836
          V      3  23   2  p  3/2     -35.593539     6    10    core     -
          V      3  23   3  s  1/2      -3.935481     2    12    core     -
          V      3  23   3  p  1/2      -2.079221
          V      3  23   3  p  3/2      -2.017779     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207435     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051741     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740095
          Cr     4  24   2  p  3/2     -40.106492     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490503     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460165
          Cr     4  24   3  p  3/2      -2.383450     6    18    core     -

          Al     5  13   1  s  1/2    -109.408986     2     2    core     -
          Al     5  13   2  s  1/2      -6.766791     2     4    core     -
          Al     5  13   2  p  1/2      -4.010053
          Al     5  13   2  p  3/2      -3.977702     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646306     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158380     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714070
          Ti     6  22   2  p  3/2     -31.291076     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389873     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704481
          Ti     6  22   3  p  3/2      -1.656232     6    18    core     -

          V      7  23   1  s  1/2    -392.053927     2     2    core     -
          V      7  23   2  s  1/2     -43.009352     2     4    core     -
          V      7  23   2  p  1/2     -36.133695
          V      7  23   2  p  3/2     -35.613401     6    10    core     -
          V      7  23   3  s  1/2      -3.952143     2    12    core     -
          V      7  23   3  p  1/2      -2.094954
          V      7  23   3  p  3/2      -2.033404     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219824     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063416     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751820
          Cr     8  24   2  p  3/2     -40.118212     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501004     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470162
          Cr     8  24   3  p  3/2      -2.393383     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38949328      -345272.218    -0.997
   1   1s1/2  1/2  -1   2    -109.38947485       345272.255     0.997
                                                      0.037    -0.000

   1   2s1/2 -1/2  -1  12      -6.75232843       -23338.527    -1.000
   1   2s1/2  1/2  -1   3      -6.75230643        23338.528     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96310086        -3544.229    -1.000
   1   2p3/2 -1/2  -2   4      -3.96309179        -1182.242    -0.332
   1   2p1/2 -1/2   1   5      -3.99540855        -6004.953     0.332
   1   2p3/2  1/2  -2   3      -3.96308273         1180.581     0.334
   1   2p1/2  1/2   1   3      -3.99541760         6006.610    -0.334
   1   2p3/2  3/2  -2   3      -3.96307368         3544.233     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.038
                                      (S)             0.038
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62595486     -1761356.049    -0.992
   2   1s1/2  1/2  -1   2    -355.62594578      1761356.103     0.992
                                                      0.054    -0.000

   2   2s1/2 -1/2  -1   8     -38.13632958      -154130.014    -0.999
   2   2s1/2  1/2  -1   3     -38.13604432       154131.537     0.999
                                                      1.523    -0.000

   2   2p3/2 -3/2  -2  10     -31.26919172       -25846.507    -0.998
   2   2p3/2 -1/2  -2   3     -31.26911538        -8619.455    -0.332
   2   2p1/2 -1/2   1   5     -31.69204362       -45064.612     0.331
   2   2p3/2  1/2  -2   3     -31.26903907         8611.642     0.333
   2   2p1/2  1/2   1   3     -31.69211851        45072.164    -0.332
   2   2p3/2  3/2  -2   3     -31.26896278        25846.764     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37318308       -21225.158    -1.000
   2   3s1/2  1/2  -1   3      -3.37233678        21224.994     1.000
                                                     -0.165     0.000

   2   3p3/2 -3/2  -2  14      -1.64103446        -2967.274    -1.000
   2   3p3/2 -1/2  -2   4      -1.64075079        -1004.019    -0.318
   2   3p1/2 -1/2   1   5      -1.68859124        -5173.684     0.317
   2   3p3/2  1/2  -2   3      -1.64047044          974.891     0.349
   2   3p1/2  1/2   1   3      -1.68887187         5202.843    -0.348
   2   3p3/2  3/2  -2   3      -1.64019331         2967.235     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.401
                                      (S)             1.412
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000730

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03461138     -2023734.093    -0.991
   3   1s1/2  1/2  -1   2    -392.03460049      2023734.271     0.991
                                                      0.179    -0.000

   3   2s1/2 -1/2  -1   7     -42.98998705      -180156.092    -0.998
   3   2s1/2  1/2  -1   3     -42.98883743       180162.405     0.998
                                                      6.314    -0.000

   3   2p3/2 -3/2  -2   9     -35.59399253       -30275.842    -0.998
   3   2p3/2 -1/2  -2   3     -35.59368983       -10106.907    -0.331
   3   2p1/2 -1/2   1   5     -36.11368880       -52999.718     0.330
   3   2p3/2  1/2  -2   3     -35.59338747        10077.419     0.334
   3   2p1/2  1/2   1   3     -36.11398490        53028.125    -0.333
   3   2p3/2  3/2  -2   3     -35.59308545        30276.909     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93697921       -25391.693    -1.000
   3   3s1/2  1/2  -1   3      -3.93398277        25389.745     1.000
                                                     -1.947     0.000

   3   3p3/2 -3/2  -2  14      -2.01924673        -3600.090    -1.000
   3   3p3/2 -1/2  -2   4      -2.01823650        -1251.698    -0.290
   3   3p1/2 -1/2   1   5      -2.07876244        -6271.246     0.290
   3   3p3/2  1/2  -2   4      -2.01725900         1154.940     0.375
   3   3p1/2  1/2   1   4      -2.07974278         6368.443    -0.375
   3   3p3/2  3/2  -2   3      -2.01631125         3599.641     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.520
                                      (S)             4.545
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000910

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20744265     -2312160.994    -0.990
   4   1s1/2  1/2  -1   2    -430.20742745      2312161.106     0.990
                                                      0.112    -0.000

   4   2s1/2 -1/2  -1   7     -48.05198454      -209110.100    -0.998
   4   2s1/2  1/2  -1   3     -48.05149827       209112.708     0.998
                                                      2.608    -0.000

   4   2p3/2 -3/2  -2   9     -40.10668518       -35186.812    -0.998
   4   2p3/2 -1/2  -2   3     -40.10655644       -11735.009    -0.332
   4   2p1/2 -1/2   1   5     -40.74003197       -61878.194     0.331
   4   2p3/2  1/2  -2   3     -40.10642775        11723.023     0.333
   4   2p1/2  1/2   1   3     -40.74015797        61889.733    -0.332
   4   2p3/2  3/2  -2   3     -40.10629911        35187.253     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49109357       -29941.671    -1.000
   4   3s1/2  1/2  -1   3      -4.48991244        29940.929     1.000
                                                     -0.741     0.000

   4   3p3/2 -3/2  -2  14      -2.38403150        -4284.844    -1.000
   4   3p3/2 -1/2  -2   4      -2.38363964        -1446.944    -0.320
   4   3p1/2 -1/2   1   5      -2.45997466        -7544.162     0.319
   4   3p3/2  1/2  -2   3      -2.38325177         1410.377     0.347
   4   3p1/2  1/2   1   3      -2.46036360         7580.887    -0.346
   4   3p3/2  3/2  -2   3      -2.38286777         4284.683     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.970
                                      (S)             1.979
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000188

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40898794      -345275.179    -0.997
   5   1s1/2  1/2  -1   2    -109.40898374       345275.208     0.997
                                                      0.030    -0.000

   5   2s1/2 -1/2  -1  12      -6.76679469       -23349.182    -1.000
   5   2s1/2  1/2  -1   2      -6.76678693        23349.198     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97770708        -3546.781    -1.000
   5   2p3/2 -1/2  -2   3      -3.97770357        -1182.582    -0.333
   5   2p1/2 -1/2   1   5      -4.01005091        -6009.744     0.333
   5   2p3/2  1/2  -2   3      -3.97770007         1181.940     0.333
   5   2p1/2  1/2   1   3      -4.01005440         6010.381    -0.333
   5   2p3/2  3/2  -2   2      -3.97769657         3546.786     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64631012     -1761354.534    -0.992
   6   1s1/2  1/2  -1   2    -355.64630233      1761354.588     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.15847889      -154129.121    -0.999
   6   2s1/2  1/2  -1   3     -38.15828207       154130.171     0.999
                                                      1.050    -0.000

   6   2p3/2 -3/2  -2  10     -31.29115588       -25846.038    -0.998
   6   2p3/2 -1/2  -2   3     -31.29110291        -8618.087    -0.332
   6   2p1/2 -1/2   1   5     -31.71404419       -45064.861     0.332
   6   2p3/2  1/2  -2   3     -31.29104997         8612.667     0.333
   6   2p1/2  1/2   1   3     -31.71409616        45070.103    -0.332
   6   2p3/2  3/2  -2   3     -31.29099703        25846.215     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39016935       -21253.767    -1.000
   6   3s1/2  1/2  -1   3      -3.38957628        21253.701     1.000
                                                     -0.065     0.000

   6   3p3/2 -3/2  -2  14      -1.65652893        -2973.876    -1.000
   6   3p3/2 -1/2  -2   4      -1.65632932        -1001.750    -0.322
   6   3p1/2 -1/2   1   5      -1.70438399        -5189.454     0.322
   6   3p3/2  1/2  -2   3      -1.65613135          981.199     0.344
   6   3p1/2  1/2   1   3      -1.70458205         5210.006    -0.344
   6   3p3/2  3/2  -2   3      -1.65593498         2973.869     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.031
                                      (S)             1.039
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000534

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05392980     -2023734.218    -0.991
   7   1s1/2  1/2  -1   2    -392.05392453      2023734.355     0.991
                                                      0.137    -0.000

   7   2s1/2 -1/2  -1   7     -43.00978235      -180156.679    -0.998
   7   2s1/2  1/2  -1   3     -43.00892242       180161.432     0.998
                                                      4.753    -0.000

   7   2p3/2 -3/2  -2   9     -35.61373944       -30275.804    -0.998
   7   2p3/2 -1/2  -2   3     -35.61351339       -10103.103    -0.332
   7   2p1/2 -1/2   1   5     -36.13358416       -53003.022     0.331
   7   2p3/2  1/2  -2   3     -35.61328753        10081.076     0.334
   7   2p1/2  1/2   1   3     -36.13380531        53024.236    -0.333
   7   2p3/2  3/2  -2   3     -35.61306186        30276.606     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95326240       -25413.024    -1.000
   7   3s1/2  1/2  -1   3      -3.95102423        25411.499     1.000
                                                     -1.525     0.000

   7   3p3/2 -3/2  -2  14      -2.03449991        -3605.299    -1.000
   7   3p3/2 -1/2  -2   4      -2.03375152        -1239.687    -0.301
   7   3p1/2 -1/2   1   5      -2.09460535        -6294.005     0.301
   7   3p3/2  1/2  -2   4      -2.03302115         1167.477     0.364
   7   3p1/2  1/2   1   4      -2.09533788         6366.553    -0.364
   7   3p3/2  3/2  -2   3      -2.03230756         3604.955     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.348
                                      (S)             3.365
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000608

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21981308     -2312163.731    -0.990
   8   1s1/2  1/2  -1   2    -430.21983490      2312162.863     0.990
                                                     -0.867     0.000

   8   2s1/2 -1/2  -1   7     -48.06072196      -209127.307    -0.998
   8   2s1/2  1/2  -1   3     -48.06610949       209097.255     0.998
                                                    -30.052     0.000

   8   2p3/2 -3/2  -2   9     -40.11610351       -35189.800    -0.998
   8   2p3/2 -1/2  -2   4     -40.11750349       -11664.263    -0.338
   8   2p1/2 -1/2   1   5     -40.75251376       -61946.625     0.337
   8   2p3/2  1/2  -2   3     -40.11890952        11795.194     0.327
   8   2p1/2  1/2   1   3     -40.75113892        61820.846    -0.326
   8   2p3/2  3/2  -2   3     -40.12032168        35184.726     0.998
                                                      0.077     0.000

   8   3s1/2 -1/2  -1  11      -4.49469807       -29945.413    -1.000
   8   3s1/2  1/2  -1   3      -4.50730943        29958.769     1.000
                                                     13.357    -0.000

   8   3p3/2 -3/2  -2  13      -2.38726003        -4286.168    -1.000
   8   3p3/2 -1/2  -2   4      -2.39093018        -1279.148    -0.463
   8   3p1/2 -1/2   1   5      -2.47262470        -7719.440     0.463
   8   3p3/2  1/2  -2   4      -2.39496623         1667.882     0.181
   8   3p1/2  1/2   1   4      -2.46856944         7327.685    -0.181
   8   3p3/2  3/2  -2   3      -2.39950555         4289.189     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -17.486
                                      (S)           -17.563
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001172


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321145786
                  INT       -0.0321145786     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001112944
                  INT       -0.0001112944     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014777
                  INT        0.0000014777     RAT   1.0000000000
 IT   2  charge   DNS       -0.0281106029
                  INT       -0.0281106029     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005870757
                  INT       -0.0005870757     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000592919
                  INT       -0.0000592919     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032560465
                  INT       -0.0032560465     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022798210
                  INT       -0.0022798210     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000429634
                  INT        0.0000429634     RAT   1.0000000000
 IT   4  charge   DNS        0.0132812819
                  INT        0.0132812819     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021278130
                  INT       -0.0021278130     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000162848
                  INT        0.0000162848     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327014496
                  INT       -0.0327014496     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001206799
                  INT       -0.0001206799     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000027415
                  INT       -0.0000027415     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482250673
                  INT       -0.0482250673     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006688677
                  INT       -0.0006688677     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000029942
                  INT        0.0000029942     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395904413
                  INT       -0.0395904413     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007034540
                  INT       -0.0007034540     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000056715
                  INT       -0.0000056715     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220077206
                  INT       -0.0220077206     RAT   1.0000000000
 IT   8  spin     DNS        0.0040635248
                  INT        0.0040635248     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002075307
                  INT       -0.0002075307     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000423974
 <SCF>:     TOTDOSEF    31.3336807026  TOTDOSEFX   31.3336807026

 <CHRDNS>:  TOTNOS       9.0000423974  DQ           0.0000423974
 <CHRDNS>:  TOTDOS      31.3336807026  TOTDOSX     31.3336807026


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004240 els.
 E_F CORRECTION     -0.00000135
 NEW FERMI ENERGY    0.69875729


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0012  -0.0003  -0.00000  0.00000    -0.90 s      0.04
  p    1.6251   1.5356    0.0091  -0.0012   0.00042 -0.00000     0.00 ns     0.00
  d    1.5439   0.3249    0.0125   0.0003  -0.00137 -0.00002    -0.00 cor    0.04
  f    0.3747   0.0597    0.0023   0.0003  -0.00037  0.00000   -0.00
 sum   3.6850   2.9717    0.0251  -0.0009  -0.00131 -0.00002    -0.90 v+c   -0.87
 E_band         1.28619849 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0007  -0.0005  -0.00000  0.00000    -2.44 s      1.41
  p    2.7377   0.6658   -0.0182  -0.0010   0.00038 -0.00002    -0.02 ns    -0.01
  d   16.9916   2.6025   -0.3330  -0.0114   0.01966 -0.00018    -0.00 cor    1.40
  f    0.3877   0.0666    0.0023   0.0003  -0.00033  0.00001   -0.00
 sum  20.2977   3.8983   -0.3481  -0.0126   0.01972 -0.00020    -2.47 v+c   -1.07
 E_band         2.21299596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0009  -0.0008  -0.00000  0.00000    -4.49 s      4.55
  p    2.5593   0.7313   -0.0110  -0.0017   0.00042 -0.00002    -0.00 ns    -0.02
  d   18.2159   3.5909   -0.1284  -0.0408   0.00766  0.00059     0.30 cor    4.52
  f    0.3735   0.0634    0.0022   0.0002  -0.00033  0.00000   -0.00
 sum  21.3241   4.9916   -0.1363  -0.0431   0.00775  0.00057    -4.19 v+c    0.33
 E_band         2.86276058 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6388    0.0009  -0.0005  -0.00000  0.00000    -2.84 s      1.98
  p    2.4975   0.7719   -0.0098  -0.0012   0.00046 -0.00002    -0.01 ns    -0.01
  d   17.2052   4.5997    0.0364  -0.0280   0.00215  0.00023     0.21 cor    1.97
  f    0.3598   0.0605    0.0023   0.0003  -0.00031  0.00000   -0.00
 sum  20.2377   6.0709    0.0297  -0.0295   0.00230  0.00021    -2.65 v+c   -0.68
 E_band         3.49923697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0035   0.0001  -0.00000 -0.00000     0.56 s      0.05
  p    1.5608   1.5397    0.0096  -0.0007  -0.00003  0.00001     0.01 ns     0.00
  d    1.9460   0.3653   -0.0108  -0.0009   0.00006 -0.00002     0.01 cor    0.05
  f    0.3528   0.0623   -0.0018  -0.0003  -0.00008 -0.00000    0.00
 sum   4.0965   3.0091    0.0005  -0.0018  -0.00005 -0.00002     0.58 v+c    0.63
 E_band         1.26775514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0031  -0.0003  -0.00000  0.00000    -1.30 s      1.04
  p    2.2121   0.7197    0.0002  -0.0013  -0.00002  0.00001     0.02 ns    -0.01
  d   12.4578   2.5913    0.1127  -0.0065  -0.00284  0.00007     0.03 cor    1.03
  f    0.3846   0.0685   -0.0017  -0.0003  -0.00009 -0.00000    0.00
 sum  15.2789   3.9326    0.1142  -0.0085  -0.00296  0.00008    -1.25 v+c   -0.21
 E_band         2.16573639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0032  -0.0005  -0.00000  0.00000    -2.56 s      3.36
  p    2.1076   0.7788    0.0030  -0.0017  -0.00004  0.00001     0.03 ns    -0.02
  d   17.1936   3.5856    0.1915  -0.0215  -0.00675  0.00030     0.16 cor    3.35
  f    0.3691   0.0654   -0.0018  -0.0003  -0.00009 -0.00000    0.00
 sum  19.8962   5.0237    0.1958  -0.0241  -0.00689  0.00031    -2.37 v+c    0.98
 E_band         2.80916181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6231    0.0029   0.0016  -0.00000 -0.00000     9.74 s    -17.56
  p    2.0898   0.8113   -0.0010   0.0016   0.00004 -0.00001    -0.04 ns     0.08
  d   21.1920   4.6073    0.2175   0.1680   0.06623 -0.00222    -1.55 cor  -17.49
  f    0.3545   0.0625   -0.0014  -0.0002  -0.00008 -0.00000    0.00
 sum  23.8676   6.1041    0.2181   0.1710   0.06619 -0.00224     8.16 v+c   -9.33
 E_band         3.45927123 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3337   9.0000             0.0107           -0.00026
 E_band         4.88613946 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971669262490142     
 <SCF>:   QEL    21.898306746926156     
 <SCF>:   QEL    22.991640147018661     
 <SCF>:   QEL    24.070906841907714     
 <SCF>:   QEL    13.009067684213674     
 <SCF>:   QEL    21.932610585918866     
 <SCF>:   QEL    23.023739950485599     
 <SCF>:   QEL    24.104127425240783     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97167  -0.02833   0.00000    1  -0.00610   0.00427
       2   721  22  21.89831  -0.10169   0.00000    1  -0.00610   0.00427
       3   721  23  22.99164  -0.00836  -0.00000    1  -0.00610   0.00427
       4   721  24  24.07091   0.07091  -0.00000    1  -0.00610   0.00427
       5   721  13  13.00907   0.00907   0.00000    2   0.00610  -0.00427
       6   721  22  21.93261  -0.06739   0.00000    2   0.00610  -0.00427
       7   721  23  23.02374   0.02374  -0.00000    2   0.00610  -0.00427
       8   721  24  24.10413   0.10413  -0.00000    2   0.00610  -0.00427

     total energy       -3090.30106714

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  7.6037D-04     B =  4.6476D-04
     rms-error for type  2:  V =  7.7836D-04     B =  1.3109D-03
     rms-error for type  3:  V =  6.7658D-04     B =  1.5648D-03
     rms-error for type  4:  V =  6.1622D-04     B =  9.7264D-04
     rms-error for type  5:  V =  1.0014D-03     B =  2.8366D-04
     rms-error for type  6:  V =  2.6671D-04     B =  1.3029D-03
     rms-error for type  7:  V =  6.2900D-04     B =  2.7609D-03
     rms-error for type  8:  V =  9.5024D-04     B =  8.9090D-04
     iter.  32     average:  V =  1.0014D-03     B =  2.7609D-03

     execution time for last iteration        11.934 sec


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


 *******************************************************************************
  32 ERR 0.100E-02 0.276E-02 EF  0.69876 -0.00000 D  31.334 M   0.0107  -0.0003
     ETOT      -3090.30106714    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389450     2     2    core     -
          Al     1  13   2  s  1/2      -6.752318     2     4    core     -
          Al     1  13   2  p  1/2      -3.995414
          Al     1  13   2  p  3/2      -3.963089     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625693     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136084     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691960
          Ti     2  22   2  p  3/2     -31.268957     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.034274     2     2    core     -
          V      3  23   2  s  1/2     -42.989255     2     4    core     -
          V      3  23   2  p  1/2     -36.113657
          V      3  23   2  p  3/2     -35.593361     6    10    core     -
          V      3  23   3  s  1/2      -3.935468     2    12    core     -
          V      3  23   3  p  1/2      -2.079210
          V      3  23   3  p  3/2      -2.017768     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206993     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051564     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739883
          Cr     4  24   2  p  3/2     -40.106283     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490500     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460161
          Cr     4  24   3  p  3/2      -2.383446     6    18    core     -

          Al     5  13   1  s  1/2    -109.408914     2     2    core     -
          Al     5  13   2  s  1/2      -6.766746     2     4    core     -
          Al     5  13   2  p  1/2      -4.010009
          Al     5  13   2  p  3/2      -3.977658     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646124     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158315     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713991
          Ti     6  22   2  p  3/2     -31.290999     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389868     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704476
          Ti     6  22   3  p  3/2      -1.656227     6    18    core     -

          V      7  23   1  s  1/2    -392.053700     2     2    core     -
          V      7  23   2  s  1/2     -43.009257     2     4    core     -
          V      7  23   2  p  1/2     -36.133583
          V      7  23   2  p  3/2     -35.613290     6    10    core     -
          V      7  23   3  s  1/2      -3.952138     2    12    core     -
          V      7  23   3  p  1/2      -2.094949
          V      7  23   3  p  3/2      -2.033399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219473     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063305     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751679
          Cr     8  24   2  p  3/2     -40.118074     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501015     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470170
          Cr     8  24   3  p  3/2      -2.393390     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38945843      -345272.145    -0.997
   1   1s1/2  1/2  -1   2    -109.38944242       345272.177     0.997
                                                      0.031    -0.000

   1   2s1/2 -1/2  -1  12      -6.75232771       -23338.527    -1.000
   1   2s1/2  1/2  -1   3      -6.75230867        23338.528     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96310043        -3544.227    -1.000
   1   2p3/2 -1/2  -2   3      -3.96309260        -1182.128    -0.333
   1   2p1/2 -1/2   1   5      -3.99541056        -6005.062     0.332
   1   2p3/2  1/2  -2   3      -3.96308478         1180.693     0.334
   1   2p1/2  1/2   1   3      -3.99541838         6006.494    -0.334
   1   2p3/2  3/2  -2   3      -3.96307696         3544.231     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          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    -355.62569733     -1761355.837    -0.992
   2   1s1/2  1/2  -1   2    -355.62568892      1761355.888     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.13621813      -154129.760    -0.999
   2   2s1/2  1/2  -1   3     -38.13594988       154131.193     0.999
                                                      1.433    -0.000

   2   2p3/2 -3/2  -2  10     -31.26906503       -25846.447    -0.998
   2   2p3/2 -1/2  -2   3     -31.26899325        -8619.198    -0.332
   2   2p1/2 -1/2   1   5     -31.69192475       -45064.720     0.331
   2   2p3/2  1/2  -2   3     -31.26892149         8611.852     0.333
   2   2p1/2  1/2   1   3     -31.69199517        45071.821    -0.332
   2   2p3/2  3/2  -2   3     -31.26884975        25846.689     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37315144       -21225.092    -1.000
   2   3s1/2  1/2  -1   3      -3.37235613        21224.932     1.000
                                                     -0.160     0.000

   2   3p3/2 -3/2  -2  14      -1.64100335        -2967.261    -1.000
   2   3p3/2 -1/2  -2   4      -1.64073705        -1003.089    -0.319
   2   3p1/2 -1/2   1   5      -1.68859351        -5174.589     0.318
   2   3p3/2  1/2  -2   3      -1.64047369          975.726     0.348
   2   3p1/2  1/2   1   3      -1.68885715         5201.982    -0.348
   2   3p3/2  3/2  -2   3      -1.64021317         2967.223     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.314
                                      (S)             1.324
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000681

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03427937     -2023733.850    -0.991
   3   1s1/2  1/2  -1   2    -392.03426935      2023734.022     0.991
                                                      0.173    -0.000

   3   2s1/2 -1/2  -1   7     -42.98981235      -180155.805    -0.998
   3   2s1/2  1/2  -1   3     -42.98869723       180161.932     0.998
                                                      6.127    -0.000

   3   2p3/2 -3/2  -2   9     -35.59380123       -30275.774    -0.998
   3   2p3/2 -1/2  -2   3     -35.59350768       -10106.431    -0.331
   3   2p1/2 -1/2   1   5     -36.11351405       -53000.005     0.330
   3   2p3/2  1/2  -2   3     -35.59321446        10077.834     0.334
   3   2p1/2  1/2   1   3     -36.11380121        53027.553    -0.333
   3   2p3/2  3/2  -2   3     -35.59292156        30276.810     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93692042       -25391.499    -1.000
   3   3s1/2  1/2  -1   3      -3.93401462        25389.603     1.000
                                                     -1.895     0.000

   3   3p3/2 -3/2  -2  14      -2.01919122        -3600.051    -1.000
   3   3p3/2 -1/2  -2   4      -2.01821264        -1250.013    -0.291
   3   3p1/2 -1/2   1   5      -2.07876393        -6272.867     0.291
   3   3p3/2  1/2  -2   4      -2.01726479         1156.200     0.373
   3   3p1/2  1/2   1   4      -2.07971455         6367.107    -0.373
   3   3p3/2  3/2  -2   3      -2.01634494         3599.613     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.380
                                      (S)             4.404
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000879

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20700058     -2312160.598    -0.990
   4   1s1/2  1/2  -1   2    -430.20698532      2312160.756     0.990
                                                      0.158    -0.000

   4   2s1/2 -1/2  -1   7     -48.05195549      -209108.679    -0.998
   4   2s1/2  1/2  -1   3     -48.05117175       209112.958     0.998
                                                      4.280    -0.000

   4   2p3/2 -3/2  -2   9     -40.10659215       -35186.541    -0.998
   4   2p3/2 -1/2  -2   3     -40.10638586       -11738.581    -0.332
   4   2p1/2 -1/2   1   5     -40.73978232       -61874.495     0.331
   4   2p3/2  1/2  -2   3     -40.10617969        11719.381     0.334
   4   2p1/2  1/2   1   3     -40.73998406        61892.961    -0.332
   4   2p3/2  3/2  -2   3     -40.10597366        35187.264     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49143658       -29941.957    -1.000
   4   3s1/2  1/2  -1   3      -4.48956269        29940.426     1.000
                                                     -1.531     0.000

   4   3p3/2 -3/2  -2  14      -2.38436324        -4284.912    -1.000
   4   3p3/2 -1/2  -2   4      -2.38374183        -1458.089    -0.312
   4   3p1/2 -1/2   1   5      -2.45986405        -7532.882     0.311
   4   3p3/2  1/2  -2   3      -2.38313044         1400.423     0.354
   4   3p1/2  1/2   1   3      -2.46047764         7590.885    -0.354
   4   3p3/2  3/2  -2   3      -2.38252859         4284.573     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      2.893
                                      (S)             2.906
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000259

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40891438      -345275.111    -0.997
   5   1s1/2  1/2  -1   2    -109.40891306       345275.136     0.997
                                                      0.025    -0.000

   5   2s1/2 -1/2  -1  12      -6.76674794       -23349.183    -1.000
   5   2s1/2  1/2  -1   2      -6.76674350        23349.199     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97766135        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97765921        -1182.457    -0.333
   5   2p1/2 -1/2   1   5      -4.01000788        -6009.865     0.333
   5   2p3/2  1/2  -2   3      -3.97765707         1182.064     0.333
   5   2p1/2  1/2   1   3      -4.01001001         6010.253    -0.333
   5   2p3/2  3/2  -2   2      -3.97765493         3546.784     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64612819     -1761354.363    -0.992
   6   1s1/2  1/2  -1   2    -355.64612050      1761354.415     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.15839878      -154128.984    -0.999
   6   2s1/2  1/2  -1   3     -38.15823145       154129.872     0.999
                                                      0.888    -0.000

   6   2p3/2 -3/2  -2  10     -31.29106647       -25846.002    -0.998
   6   2p3/2 -1/2  -2   3     -31.29102128        -8617.673    -0.332
   6   2p1/2 -1/2   1   5     -31.71396932       -45065.159     0.332
   6   2p3/2  1/2  -2   3     -31.29097610         8613.047     0.333
   6   2p1/2  1/2   1   3     -31.71401368        45069.634    -0.332
   6   2p3/2  3/2  -2   2     -31.29093093        25846.151     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39012051       -21253.736    -1.000
   6   3s1/2  1/2  -1   3      -3.38961466        21253.691     1.000
                                                     -0.045     0.000

   6   3p3/2 -3/2  -2  14      -1.65648065        -2973.868    -1.000
   6   3p3/2 -1/2  -2   4      -1.65631028        -1000.204    -0.324
   6   3p1/2 -1/2   1   5      -1.70439280        -5190.992     0.324
   6   3p3/2  1/2  -2   3      -1.65614110          982.643     0.343
   6   3p1/2  1/2   1   3      -1.70456202         5208.549    -0.342
   6   3p3/2  3/2  -2   3      -1.65597310         2973.866     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.889
                                      (S)             0.895
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000474

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05370194     -2023734.027    -0.991
   7   1s1/2  1/2  -1   2    -392.05369731      2023734.150     0.991
                                                      0.123    -0.000

   7   2s1/2 -1/2  -1   7     -43.00963736      -180156.676    -0.998
   7   2s1/2  1/2  -1   3     -43.00887656       180160.883     0.998
                                                      4.208    -0.000

   7   2p3/2 -3/2  -2   9     -35.61359015       -30275.788    -0.998
   7   2p3/2 -1/2  -2   3     -35.61339017       -10101.808    -0.332
   7   2p1/2 -1/2   1   5     -36.13348543       -53004.142     0.331
   7   2p3/2  1/2  -2   3     -35.61319034        10082.320     0.334
   7   2p1/2  1/2   1   3     -36.13368110        53022.911    -0.333
   7   2p3/2  3/2  -2   3     -35.61299066        30276.499     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95312795       -25412.867    -1.000
   7   3s1/2  1/2  -1   3      -3.95114708        25411.514     1.000
                                                     -1.353     0.000

   7   3p3/2 -3/2  -2  14      -2.03436906        -3605.264    -1.000
   7   3p3/2 -1/2  -2   4      -2.03370845        -1235.125    -0.305
   7   3p1/2 -1/2   1   5      -2.09463841        -6298.555     0.305
   7   3p3/2  1/2  -2   4      -2.03306190         1171.218     0.361
   7   3p1/2  1/2   1   4      -2.09528688         6362.761    -0.361
   7   3p3/2  3/2  -2   3      -2.03242855         3604.960     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.963
                                      (S)             2.978
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000543

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21946254     -2312163.365    -0.990
   8   1s1/2  1/2  -1   2    -430.21948437      2312162.532     0.990
                                                     -0.834     0.000

   8   2s1/2 -1/2  -1   7     -48.06071809      -209126.199    -0.998
   8   2s1/2  1/2  -1   3     -48.06589273       209097.344     0.998
                                                    -28.855     0.000

   8   2p3/2 -3/2  -2   9     -40.11604834       -35189.584    -0.998
   8   2p3/2 -1/2  -2   4     -40.11739334       -11666.757    -0.338
   8   2p1/2 -1/2   1   5     -40.75234552       -61943.995     0.337
   8   2p3/2  1/2  -2   3     -40.11874392        11792.524     0.327
   8   2p1/2  1/2   1   3     -40.75102488        61823.173    -0.326
   8   2p3/2  3/2  -2   3     -40.12010016        35184.711     0.998
                                                      0.074     0.000

   8   3s1/2 -1/2  -1  11      -4.49495690       -29945.728    -1.000
   8   3s1/2  1/2  -1   3      -4.50707248        29958.516     1.000
                                                     12.788    -0.000

   8   3p3/2 -3/2  -2  13      -2.38750792        -4286.239    -1.000
   8   3p3/2 -1/2  -2   4      -2.39104879        -1283.548    -0.459
   8   3p1/2 -1/2   1   5      -2.47252144        -7714.989     0.458
   8   3p3/2  1/2  -2   4      -2.39492993         1656.764     0.187
   8   3p1/2  1/2   1   4      -2.46862190         7338.881    -0.187
   8   3p3/2  3/2  -2   3      -2.39927331         4289.132     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -16.827
                                      (S)           -16.900
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001130


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321150880
                  INT       -0.0321150880     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001031768
                  INT       -0.0001031768     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014385
                  INT        0.0000014385     RAT   1.0000000000
 IT   2  charge   DNS       -0.0281061420
                  INT       -0.0281061420     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005495914
                  INT       -0.0005495914     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000560187
                  INT       -0.0000560187     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032495509
                  INT       -0.0032495509     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022360557
                  INT       -0.0022360557     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000448034
                  INT        0.0000448034     RAT   1.0000000000
 IT   4  charge   DNS        0.0132805150
                  INT        0.0132805150     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021582236
                  INT       -0.0021582236     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000133487
                  INT        0.0000133487     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327010682
                  INT       -0.0327010682     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001146319
                  INT       -0.0001146319     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000023599
                  INT       -0.0000023599     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482276499
                  INT       -0.0482276499     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006236269
                  INT       -0.0006236269     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000052209
                  INT        0.0000052209     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395921229
                  INT       -0.0395921229     RAT   1.0000000000
 IT   7  spin     DNS       -0.0005769905
                  INT       -0.0005769905     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000078840
                  INT       -0.0000078840     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220104583
                  INT       -0.0220104583     RAT   1.0000000000
 IT   8  spin     DNS        0.0040303282
                  INT        0.0040303282     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002016906
                  INT       -0.0002016906     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000316397
 <SCF>:     TOTDOSEF    31.3332294719  TOTDOSEFX   31.3332294719

 <CHRDNS>:  TOTNOS       9.0000316397  DQ           0.0000316397
 <CHRDNS>:  TOTDOS      31.3332294719  TOTDOSX     31.3332294719


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003164 els.
 E_F CORRECTION     -0.00000101
 NEW FERMI ENERGY    0.69875628


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0011  -0.0003  -0.00000  0.00000    -0.87 s      0.03
  p    1.6251   1.5356    0.0094  -0.0011   0.00040 -0.00000     0.00 ns     0.00
  d    1.5439   0.3249    0.0129   0.0003  -0.00128 -0.00002    -0.00 cor    0.03
  f    0.3747   0.0597    0.0025   0.0003  -0.00034  0.00000   -0.00
 sum   3.6850   2.9717    0.0260  -0.0008  -0.00122 -0.00002    -0.87 v+c   -0.84
 E_band         1.28620255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0007  -0.0004  -0.00000  0.00000    -2.26 s      1.32
  p    2.7377   0.6658   -0.0158  -0.0009   0.00034 -0.00002    -0.02 ns    -0.01
  d   16.9920   2.6025   -0.3329  -0.0107   0.01923 -0.00017    -0.01 cor    1.31
  f    0.3877   0.0666    0.0025   0.0003  -0.00030  0.00001   -0.00
 sum  20.2981   3.8983   -0.3455  -0.0118   0.01927 -0.00019    -2.29 v+c   -0.97
 E_band         2.21298636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0009  -0.0008  -0.00000  0.00000    -4.28 s      4.40
  p    2.5593   0.7313   -0.0089  -0.0016   0.00038 -0.00002    -0.00 ns    -0.02
  d   18.2151   3.5910   -0.1338  -0.0396   0.00708  0.00058     0.30 cor    4.38
  f    0.3735   0.0634    0.0024   0.0003  -0.00031  0.00000   -0.00
 sum  21.3233   4.9917   -0.1395  -0.0418   0.00716  0.00057    -3.98 v+c    0.40
 E_band         2.86276890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6388    0.0008  -0.0006  -0.00000  0.00000    -3.27 s      2.91
  p    2.4975   0.7718   -0.0075  -0.0013   0.00042 -0.00002    -0.00 ns    -0.01
  d   17.2025   4.5997    0.0679  -0.0351  -0.00152  0.00030     0.26 cor    2.89
  f    0.3598   0.0605    0.0024   0.0003  -0.00029  0.00000   -0.00
 sum  20.2350   6.0709    0.0637  -0.0368  -0.00139  0.00029    -3.01 v+c   -0.12
 E_band         3.49922508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0034   0.0002  -0.00000 -0.00000     0.66 s      0.04
  p    1.5608   1.5397    0.0100  -0.0006  -0.00005  0.00001     0.01 ns     0.00
  d    1.9460   0.3653   -0.0098  -0.0009   0.00021 -0.00002     0.01 cor    0.04
  f    0.3528   0.0623   -0.0016  -0.0003  -0.00005 -0.00000    0.00
 sum   4.0964   3.0090    0.0020  -0.0017   0.00011 -0.00001     0.68 v+c    0.72
 E_band         1.26774284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0031  -0.0003  -0.00000  0.00000    -1.10 s      0.90
  p    2.2121   0.7197    0.0021  -0.0013  -0.00005  0.00001     0.02 ns    -0.01
  d   12.4575   2.5913    0.1224  -0.0056  -0.00344  0.00008     0.03 cor    0.89
  f    0.3846   0.0685   -0.0015  -0.0003  -0.00006 -0.00000    0.00
 sum  15.2787   3.9326    0.1261  -0.0074  -0.00355  0.00008    -1.04 v+c   -0.15
 E_band         2.16570640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0032  -0.0005  -0.00000  0.00000    -2.20 s      2.98
  p    2.1076   0.7788    0.0046  -0.0016  -0.00007  0.00001     0.03 ns    -0.02
  d   17.1938   3.5856    0.2017  -0.0182  -0.00716  0.00026     0.13 cor    2.96
  f    0.3691   0.0654   -0.0016  -0.0003  -0.00006 -0.00000    0.00
 sum  19.8964   5.0238    0.2079  -0.0206  -0.00729  0.00026    -2.04 v+c    0.93
 E_band         2.80915812 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0030   0.0016  -0.00000 -0.00000     9.50 s    -16.90
  p    2.0899   0.8113    0.0008   0.0015   0.00000 -0.00001    -0.04 ns     0.07
  d   21.1939   4.6073    0.2177   0.1626   0.06336 -0.00214    -1.50 cor  -16.83
  f    0.3545   0.0625   -0.0012  -0.0002  -0.00005 -0.00000    0.00
 sum  23.8695   6.1041    0.2203   0.1655   0.06332 -0.00216     7.96 v+c   -8.86
 E_band         3.45931447 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0094           -0.00023
 E_band         4.88613496 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971698414718693     
 <SCF>:   QEL    21.898283761536206     
 <SCF>:   QEL    22.991661063979322     
 <SCF>:   QEL    24.070899233063788     
 <SCF>:   QEL    13.009034616173231     
 <SCF>:   QEL    21.932571748859694     
 <SCF>:   QEL    23.023752845910650     
 <SCF>:   QEL    24.104140454150603     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00609   0.00427
       2   721  22  21.89828  -0.10172   0.00000    1  -0.00609   0.00427
       3   721  23  22.99166  -0.00834   0.00000    1  -0.00609   0.00427
       4   721  24  24.07090   0.07090   0.00000    1  -0.00609   0.00427
       5   721  13  13.00903   0.00903   0.00000    2   0.00609  -0.00427
       6   721  22  21.93257  -0.06743  -0.00000    2   0.00609  -0.00427
       7   721  23  23.02375   0.02375  -0.00000    2   0.00609  -0.00427
       8   721  24  24.10414   0.10414  -0.00000    2   0.00609  -0.00427

     total energy       -3090.30106866

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.9768D-04     B =  4.0582D-04
     rms-error for type  2:  V =  4.1182D-04     B =  1.2518D-03
     rms-error for type  3:  V =  4.9374D-04     B =  1.4942D-03
     rms-error for type  4:  V =  3.7690D-04     B =  7.5874D-04
     rms-error for type  5:  V =  9.2769D-04     B =  2.5694D-04
     rms-error for type  6:  V =  2.1527D-04     B =  1.1656D-03
     rms-error for type  7:  V =  2.6657D-04     B =  2.6188D-03
     rms-error for type  8:  V =  9.3589D-04     B =  7.5694D-04
     iter.  33     average:  V =  9.3589D-04     B =  2.6188D-03

     execution time for last iteration        11.948 sec


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


 *******************************************************************************
  33 ERR 0.936E-03 0.262E-02 EF  0.69876 -0.00000 D  31.333 M   0.0094  -0.0002
     ETOT      -3090.30106866    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389346     2     2    core     -
          Al     1  13   2  s  1/2      -6.752270     2     4    core     -
          Al     1  13   2  p  1/2      -3.995371
          Al     1  13   2  p  3/2      -3.963045     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625221     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135906     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691748
          Ti     2  22   2  p  3/2     -31.268748     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688719
          Ti     2  22   3  p  3/2      -1.640605     6    18    core     -

          V      3  23   1  s  1/2    -392.033654     2     2    core     -
          V      3  23   2  s  1/2     -42.988969     2     4    core     -
          V      3  23   2  p  1/2     -36.113330
          V      3  23   2  p  3/2     -35.593037     6    10    core     -
          V      3  23   3  s  1/2      -3.935445     2    12    core     -
          V      3  23   3  p  1/2      -2.079191
          V      3  23   3  p  3/2      -2.017750     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206118     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051214     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739466
          Cr     4  24   2  p  3/2     -40.105871     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490485     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460145
          Cr     4  24   3  p  3/2      -2.383431     6    18    core     -

          Al     5  13   1  s  1/2    -109.408777     2     2    core     -
          Al     5  13   2  s  1/2      -6.766644     2     4    core     -
          Al     5  13   2  p  1/2      -4.009913
          Al     5  13   2  p  3/2      -3.977563     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645798     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158212     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713863
          Ti     6  22   2  p  3/2     -31.290872     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389864     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704472
          Ti     6  22   3  p  3/2      -1.656222     6    18    core     -

          V      7  23   1  s  1/2    -392.053275     2     2    core     -
          V      7  23   2  s  1/2     -43.009087     2     4    core     -
          V      7  23   2  p  1/2     -36.133383
          V      7  23   2  p  3/2     -35.613093     6    10    core     -
          V      7  23   3  s  1/2      -3.952126     2    12    core     -
          V      7  23   3  p  1/2      -2.094938
          V      7  23   3  p  3/2      -2.033388     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218757     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063069     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751382
          Cr     8  24   2  p  3/2     -40.117782     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501016     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470166
          Cr     8  24   3  p  3/2      -2.393386     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38935322      -345271.975    -0.997
   1   1s1/2  1/2  -1   2    -109.38933794       345272.002     0.997
                                                      0.027    -0.000

   1   2s1/2 -1/2  -1  12      -6.75227944       -23338.540    -1.000
   1   2s1/2  1/2  -1   3      -6.75226138        23338.538     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96305604        -3544.225    -1.000
   1   2p3/2 -1/2  -2   3      -3.96304868        -1182.084    -0.333
   1   2p1/2 -1/2   1   5      -3.99536708        -6005.101     0.332
   1   2p3/2  1/2  -2   3      -3.96304133         1180.735     0.334
   1   2p1/2  1/2   1   3      -3.99537443         6006.447    -0.334
   1   2p3/2  3/2  -2   3      -3.96303398         3544.228     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    -355.62522436     -1761355.419    -0.992
   2   1s1/2  1/2  -1   2    -355.62521682      1761355.463     0.992
                                                      0.044    -0.000

   2   2s1/2 -1/2  -1   8     -38.13602730      -154129.260    -0.999
   2   2s1/2  1/2  -1   3     -38.13578550       154130.551     0.999
                                                      1.291    -0.000

   2   2p3/2 -3/2  -2  10     -31.26884484       -25846.330    -0.998
   2   2p3/2 -1/2  -2   3     -31.26878016        -8618.791    -0.332
   2   2p1/2 -1/2   1   5     -31.69171633       -45064.849     0.332
   2   2p3/2  1/2  -2   3     -31.26871550         8612.172     0.333
   2   2p1/2  1/2   1   3     -31.69177978        45071.247    -0.332
   2   2p3/2  3/2  -2   3     -31.26865086        25846.548     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37310791       -21225.005    -1.000
   2   3s1/2  1/2  -1   3      -3.37239281        21224.852     1.000
                                                     -0.153     0.000

   2   3p3/2 -3/2  -2  14      -1.64096000        -2967.245    -1.000
   2   3p3/2 -1/2  -2   4      -1.64072102        -1001.631    -0.320
   2   3p1/2 -1/2   1   5      -1.68860283        -5176.013     0.320
   2   3p3/2  1/2  -2   3      -1.64048441          977.048     0.346
   2   3p1/2  1/2   1   3      -1.68883971         5200.627    -0.346
   2   3p3/2  3/2  -2   3      -1.64025009         2967.208     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.173
                                      (S)             1.182
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000602

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03365897     -2023733.369    -0.991
   3   1s1/2  1/2  -1   2    -392.03364961      2023733.529     0.991
                                                      0.160    -0.000

   3   2s1/2 -1/2  -1   7     -42.98949312      -180155.259    -0.998
   3   2s1/2  1/2  -1   3     -42.98844391       180161.023     0.998
                                                      5.764    -0.000

   3   2p3/2 -3/2  -2   9     -35.59345073       -30275.645    -0.998
   3   2p3/2 -1/2  -2   3     -35.59317457       -10105.528    -0.331
   3   2p1/2 -1/2   1   5     -36.11319499       -53000.547     0.330
   3   2p3/2  1/2  -2   3     -35.59289870        10078.623     0.334
   3   2p1/2  1/2   1   3     -36.11346515        53026.465    -0.333
   3   2p3/2  3/2  -2   3     -35.59262311        30276.620     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93681183       -25391.170    -1.000
   3   3s1/2  1/2  -1   3      -3.93407912        25389.384     1.000
                                                     -1.787     0.000

   3   3p3/2 -3/2  -2  14      -2.01908827        -3599.984    -1.000
   3   3p3/2 -1/2  -2   4      -2.01816980        -1246.824    -0.294
   3   3p1/2 -1/2   1   5      -2.07876986        -6275.952     0.293
   3   3p3/2  1/2  -2   4      -2.01727843         1158.620     0.371
   3   3p1/2  1/2   1   4      -2.07966384         6364.560    -0.371
   3   3p3/2  3/2  -2   3      -2.01641190         3599.570     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.115
                                      (S)             4.137
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000821

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20612497     -2312159.849    -0.990
   4   1s1/2  1/2  -1   2    -430.20611037      2312160.019     0.990
                                                      0.170    -0.000

   4   2s1/2 -1/2  -1   7     -48.05165379      -209107.237    -0.998
   4   2s1/2  1/2  -1   3     -48.05077401       209112.066     0.998
                                                      4.829    -0.000

   4   2p3/2 -3/2  -2   9     -40.10621726       -35186.235    -0.998
   4   2p3/2 -1/2  -2   3     -40.10598604       -11739.657    -0.332
   4   2p1/2 -1/2   1   5     -40.73935276       -61872.927     0.331
   4   2p3/2  1/2  -2   3     -40.10575499        11718.140     0.334
   4   2p1/2  1/2   1   3     -40.73957882        61893.617    -0.333
   4   2p3/2  3/2  -2   3     -40.10552410        35187.051     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49152968       -29941.941    -1.000
   4   3s1/2  1/2  -1   3      -4.48944047        29940.071     1.000
                                                     -1.870     0.000

   4   3p3/2 -3/2  -2  14      -2.38445110        -4284.913    -1.000
   4   3p3/2 -1/2  -2   4      -2.38375880        -1461.551    -0.309
   4   3p1/2 -1/2   1   5      -2.45981619        -7529.300     0.309
   4   3p3/2  1/2  -2   4      -2.38307893         1397.414     0.357
   4   3p1/2  1/2   1   4      -2.46049875         7593.852    -0.356
   4   3p3/2  3/2  -2   3      -2.38241084         4284.496     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      3.115
                                      (S)             3.129
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000272

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40877766      -345274.954    -0.997
   5   1s1/2  1/2  -1   1    -109.40877733       345274.977     0.997
                                                      0.023    -0.000

   5   2s1/2 -1/2  -1  12      -6.76664580       -23349.210    -1.000
   5   2s1/2  1/2  -1   2      -6.76664257        23349.225     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97756505        -3546.780    -1.000
   5   2p3/2 -1/2  -2   3      -3.97756345        -1182.408    -0.333
   5   2p1/2 -1/2   1   5      -4.00991266        -6009.916     0.333
   5   2p3/2  1/2  -2   3      -3.97756184         1182.113     0.333
   5   2p1/2  1/2   1   3      -4.00991425         6010.206    -0.333
   5   2p3/2  3/2  -2   2      -3.97756023         3546.785     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64580164     -1761354.020    -0.992
   6   1s1/2  1/2  -1   2    -355.64579372      1761354.068     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.15827863      -154128.666    -0.999
   6   2s1/2  1/2  -1   3     -38.15814543       154129.363     0.999
                                                      0.697    -0.000

   6   2p3/2 -3/2  -2  10     -31.29092668       -25845.924    -0.998
   6   2p3/2 -1/2  -2   3     -31.29089046        -8617.182    -0.333
   6   2p1/2 -1/2   1   5     -31.71384565       -45065.439     0.332
   6   2p3/2  1/2  -2   3     -31.29085426         8613.475     0.333
   6   2p1/2  1/2   1   3     -31.71388121        45069.028    -0.332
   6   2p3/2  3/2  -2   2     -31.29081805        25846.041     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39006586       -21253.738    -1.000
   6   3s1/2  1/2  -1   3      -3.38966207        21253.716     1.000
                                                     -0.022    -0.000

   6   3p3/2 -3/2  -2  14      -1.65642555        -2973.865    -1.000
   6   3p3/2 -1/2  -2   4      -1.65628936         -998.404    -0.326
   6   3p1/2 -1/2   1   5      -1.70440478        -5192.794     0.326
   6   3p3/2  1/2  -2   3      -1.65615393          984.347     0.341
   6   3p1/2  1/2   1   3      -1.70454021         5206.843    -0.341
   6   3p3/2  3/2  -2   3      -1.65601926         2973.869     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.719
                                      (S)             0.724
  *********************************************************


          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  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05327687     -2023733.638    -0.991
   7   1s1/2  1/2  -1   2    -392.05327223      2023733.741     0.991
                                                      0.103    -0.000

   7   2s1/2 -1/2  -1   7     -43.00939397      -180156.555    -0.998
   7   2s1/2  1/2  -1   3     -43.00878091       180159.942     0.998
                                                      3.387    -0.000

   7   2p3/2 -3/2  -2   9     -35.61333445       -30275.740    -0.998
   7   2p3/2 -1/2  -2   3     -35.61317320       -10099.877    -0.332
   7   2p1/2 -1/2   1   5     -36.13330438       -53005.760     0.331
   7   2p3/2  1/2  -2   3     -35.61301206        10084.162     0.334
   7   2p1/2  1/2   1   3     -36.13346218        53020.896    -0.333
   7   2p3/2  3/2  -2   3     -35.61285101        30276.312     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.95292492       -25412.656    -1.000
   7   3s1/2  1/2  -1   3      -3.95132773        25411.570     1.000
                                                     -1.085     0.000

   7   3p3/2 -3/2  -2  14      -2.03417081        -3605.215    -1.000
   7   3p3/2 -1/2  -2   4      -2.03364010        -1228.424    -0.310
   7   3p1/2 -1/2   1   5      -2.09468534        -6305.249     0.310
   7   3p3/2  1/2  -2   4      -2.03311848         1176.882     0.356
   7   3p1/2  1/2   1   4      -2.09520848         6357.029    -0.355
   7   3p3/2  3/2  -2   3      -2.03260551         3604.973     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.393
                                      (S)             2.405
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21874583     -2312162.661    -0.990
   8   1s1/2  1/2  -1   2    -430.21876791      2312161.842     0.990
                                                     -0.819     0.000

   8   2s1/2 -1/2  -1   7     -48.06053282      -209124.882    -0.998
   8   2s1/2  1/2  -1   3     -48.06560485       209096.612     0.998
                                                    -28.270     0.000

   8   2p3/2 -3/2  -2   9     -40.11579573       -35189.304    -0.998
   8   2p3/2 -1/2  -2   4     -40.11711429       -11667.897    -0.338
   8   2p1/2 -1/2   1   5     -40.75203503       -61942.423     0.337
   8   2p3/2  1/2  -2   3     -40.11843822        11791.183     0.327
   8   2p1/2  1/2   1   3     -40.75074044        61823.984    -0.326
   8   2p3/2  3/2  -2   3     -40.11976759        35184.530     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49507459       -29945.964    -1.000
   8   3s1/2  1/2  -1   3      -4.50695654        29958.412     1.000
                                                     12.448    -0.000

   8   3p3/2 -3/2  -2  13      -2.38761555        -4286.290    -1.000
   8   3p3/2 -1/2  -2   4      -2.39109573        -1285.643    -0.456
   8   3p1/2 -1/2   1   5      -2.47246568        -7712.879     0.456
   8   3p3/2  1/2  -2   4      -2.39490445         1651.627     0.190
   8   3p1/2  1/2   1   4      -2.46863903         7344.079    -0.190
   8   3p3/2  3/2  -2   3      -2.39915692         4289.105     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -16.568
                                      (S)           -16.641
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001116


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321150003
                  INT       -0.0321150003     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001052549
                  INT       -0.0001052549     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016141
                  INT        0.0000016141     RAT   1.0000000000
 IT   2  charge   DNS       -0.0281052188
                  INT       -0.0281052188     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004844431
                  INT       -0.0004844431     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000583349
                  INT       -0.0000583349     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032445841
                  INT       -0.0032445841     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021838346
                  INT       -0.0021838346     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000426522
                  INT        0.0000426522     RAT   1.0000000000
 IT   4  charge   DNS        0.0132831059
                  INT        0.0132831059     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021886446
                  INT       -0.0021886446     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000119053
                  INT        0.0000119053     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327007306
                  INT       -0.0327007306     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001130378
                  INT       -0.0001130378     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000020970
                  INT       -0.0000020970     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482278661
                  INT       -0.0482278661     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006091508
                  INT       -0.0006091508     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000051752
                  INT        0.0000051752     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395901742
                  INT       -0.0395901742     RAT   1.0000000000
 IT   7  spin     DNS       -0.0005057328
                  INT       -0.0005057328     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000126838
                  INT       -0.0000126838     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220153864
                  INT       -0.0220153864     RAT   1.0000000000
 IT   8  spin     DNS        0.0039559536
                  INT        0.0039559536     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001998513
                  INT       -0.0001998513     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999931667
 <SCF>:     TOTDOSEF    31.3341281928  TOTDOSEFX   31.3341281928

 <CHRDNS>:  TOTNOS       8.9999931667  DQ          -0.0000068333
 <CHRDNS>:  TOTDOS      31.3341281928  TOTDOSX     31.3341281928


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000683 els.
 E_F CORRECTION      0.00000022
 NEW FERMI ENERGY    0.69875650


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0010  -0.0003  -0.00000  0.00000    -0.93 s      0.03
  p    1.6251   1.5356    0.0083  -0.0011   0.00040 -0.00001     0.00 ns     0.00
  d    1.5439   0.3249    0.0129   0.0004  -0.00126 -0.00002    -0.00 cor    0.03
  f    0.3747   0.0597    0.0025   0.0003  -0.00033  0.00000   -0.00
 sum   3.6851   2.9717    0.0248  -0.0007  -0.00119 -0.00002    -0.94 v+c   -0.91
 E_band         1.28620742 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0005  -0.0004  -0.00000  0.00000    -2.16 s      1.18
  p    2.7379   0.6658   -0.0170  -0.0008   0.00032 -0.00002    -0.02 ns    -0.01
  d   16.9928   2.6026   -0.3391  -0.0098   0.01892 -0.00019    -0.01 cor    1.17
  f    0.3877   0.0666    0.0025   0.0003  -0.00029  0.00001   -0.00
 sum  20.2990   3.8983   -0.3530  -0.0107   0.01896 -0.00021    -2.20 v+c   -1.03
 E_band         2.21301330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0007  -0.0008  -0.00000  0.00000    -4.12 s      4.14
  p    2.5594   0.7313   -0.0104  -0.0014   0.00037 -0.00002    -0.00 ns    -0.02
  d   18.2151   3.5910   -0.1511  -0.0379   0.00748  0.00055     0.28 cor    4.11
  f    0.3735   0.0634    0.0024   0.0003  -0.00029  0.00001   -0.00
 sum  21.3235   4.9917   -0.1583  -0.0399   0.00755  0.00054    -3.85 v+c    0.27
 E_band         2.86280604 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6388    0.0007  -0.0006  -0.00000  0.00000    -3.40 s      3.13
  p    2.4977   0.7718   -0.0088  -0.0012   0.00040 -0.00002    -0.00 ns    -0.01
  d   17.2018   4.5997    0.0674  -0.0375  -0.00267  0.00032     0.28 cor    3.12
  f    0.3598   0.0605    0.0024   0.0003  -0.00028  0.00001   -0.00
 sum  20.2346   6.0709    0.0617  -0.0390  -0.00255  0.00031    -3.13 v+c   -0.01
 E_band         3.49922293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0034   0.0002  -0.00000 -0.00000     0.64 s      0.04
  p    1.5608   1.5397    0.0090  -0.0006  -0.00006  0.00001     0.01 ns     0.00
  d    1.9460   0.3653   -0.0098  -0.0009   0.00022 -0.00002     0.01 cor    0.04
  f    0.3528   0.0623   -0.0017  -0.0003  -0.00004 -0.00000    0.00
 sum   4.0965   3.0090    0.0008  -0.0016   0.00011 -0.00001     0.66 v+c    0.69
 E_band         1.26774155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0030  -0.0002  -0.00000  0.00000    -1.00 s      0.72
  p    2.2122   0.7197    0.0011  -0.0012  -0.00006  0.00001     0.02 ns    -0.01
  d   12.4577   2.5913    0.1218  -0.0048  -0.00374  0.00007     0.03 cor    0.72
  f    0.3846   0.0685   -0.0016  -0.0003  -0.00005 -0.00000    0.00
 sum  15.2790   3.9326    0.1243  -0.0065  -0.00385  0.00007    -0.94 v+c   -0.23
 E_band         2.16572462 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0031  -0.0004  -0.00000  0.00000    -1.86 s      2.41
  p    2.1077   0.7788    0.0034  -0.0014  -0.00008  0.00001     0.02 ns    -0.01
  d   17.1939   3.5856    0.2042  -0.0143  -0.00707  0.00018     0.10 cor    2.39
  f    0.3691   0.0654   -0.0017  -0.0003  -0.00005 -0.00000    0.00
 sum  19.8967   5.0238    0.2091  -0.0165  -0.00720  0.00018    -1.73 v+c    0.66
 E_band         2.80917327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0029   0.0016  -0.00000 -0.00000     9.35 s    -16.64
  p    2.0900   0.8113   -0.0002   0.0016  -0.00001 -0.00001    -0.03 ns     0.07
  d   21.1965   4.6072    0.2148   0.1597   0.06168 -0.00211    -1.48 cor  -16.57
  f    0.3545   0.0625   -0.0013  -0.0002  -0.00004 -0.00000    0.00
 sum  23.8723   6.1040    0.2162   0.1626   0.06163 -0.00213     7.84 v+c   -8.73
 E_band         3.45925629 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3341   9.0000             0.0102           -0.00025
 E_band         4.88614509 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971712807125110     
 <SCF>:   QEL    21.898313075474892     
 <SCF>:   QEL    22.991724108734381     
 <SCF>:   QEL    24.070880109677887     
 <SCF>:   QEL    13.009031713389772     
 <SCF>:   QEL    21.932604017846206     
 <SCF>:   QEL    23.023783778159842     
 <SCF>:   QEL    24.103975408364612     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97171  -0.02829   0.00000    1  -0.00607   0.00425
       2   721  22  21.89831  -0.10169  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07088   0.07088  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00903   0.00903   0.00000    2   0.00607  -0.00425
       6   721  22  21.93260  -0.06740   0.00000    2   0.00607  -0.00425
       7   721  23  23.02378   0.02378  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10398   0.10398   0.00000    2   0.00607  -0.00425

     total energy       -3090.30106961

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.8937D-04     B =  2.9749D-04
     rms-error for type  2:  V =  1.7463D-04     B =  1.0363D-03
     rms-error for type  3:  V =  3.1680D-04     B =  1.2267D-03
     rms-error for type  4:  V =  6.1697D-04     B =  7.2243D-04
     rms-error for type  5:  V =  2.2492D-04     B =  1.8905D-04
     rms-error for type  6:  V =  4.4778D-04     B =  8.6105D-04
     rms-error for type  7:  V =  4.3013D-04     B =  2.1950D-03
     rms-error for type  8:  V =  1.2876D-03     B =  8.3108D-04
     iter.  34     average:  V =  1.2876D-03     B =  2.1950D-03

     execution time for last iteration        11.935 sec


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


 *******************************************************************************
  34 ERR 0.129E-02 0.219E-02 EF  0.69876  0.00000 D  31.334 M   0.0102  -0.0003
     ETOT      -3090.30106961    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389293     2     2    core     -
          Al     1  13   2  s  1/2      -6.752286     2     4    core     -
          Al     1  13   2  p  1/2      -3.995387
          Al     1  13   2  p  3/2      -3.963062     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624860     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135810     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691621
          Ti     2  22   2  p  3/2     -31.268623     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372772     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688736
          Ti     2  22   3  p  3/2      -1.640622     6    18    core     -

          V      3  23   1  s  1/2    -392.033083     2     2    core     -
          V      3  23   2  s  1/2     -42.988725     2     4    core     -
          V      3  23   2  p  1/2     -36.113046
          V      3  23   2  p  3/2     -35.592756     6    10    core     -
          V      3  23   3  s  1/2      -3.935440     2    12    core     -
          V      3  23   3  p  1/2      -2.079187
          V      3  23   3  p  3/2      -2.017747     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205105     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050767     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738945
          Cr     4  24   2  p  3/2     -40.105356     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490469     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460131
          Cr     4  24   3  p  3/2      -2.383419     6    18    core     -

          Al     5  13   1  s  1/2    -109.408657     2     2    core     -
          Al     5  13   2  s  1/2      -6.766587     2     4    core     -
          Al     5  13   2  p  1/2      -4.009858
          Al     5  13   2  p  3/2      -3.977507     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645526     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158149     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713777
          Ti     6  22   2  p  3/2     -31.290787     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389877     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704482
          Ti     6  22   3  p  3/2      -1.656232     6    18    core     -

          V      7  23   1  s  1/2    -392.052859     2     2    core     -
          V      7  23   2  s  1/2     -43.008928     2     4    core     -
          V      7  23   2  p  1/2     -36.133193
          V      7  23   2  p  3/2     -35.612905     6    10    core     -
          V      7  23   3  s  1/2      -3.952126     2    12    core     -
          V      7  23   3  p  1/2      -2.094937
          V      7  23   3  p  3/2      -2.033387     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217921     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062743     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750991
          Cr     8  24   2  p  3/2     -40.117395     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501017     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470166
          Cr     8  24   3  p  3/2      -2.393387     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929988      -345271.838    -0.997
   1   1s1/2  1/2  -1   2    -109.38928656       345271.859     0.997
                                                      0.021    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229429       -23338.544    -1.000
   1   2s1/2  1/2  -1   3      -6.75227869        23338.541     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307108        -3544.222    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306478        -1181.986    -0.333
   1   2p1/2 -1/2   1   5      -3.99538419        -6005.192     0.332
   1   2p3/2  1/2  -2   3      -3.96305849         1180.831     0.334
   1   2p1/2  1/2   1   3      -3.99539048         6006.344    -0.334
   1   2p3/2  3/2  -2   3      -3.96305220         3544.224     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    -355.62486347     -1761355.046    -0.992
   2   1s1/2  1/2  -1   2    -355.62485678      1761355.085     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13591920      -154128.840    -0.999
   2   2s1/2  1/2  -1   3     -38.13570109       154130.004     0.999
                                                      1.165    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871072       -25846.228    -0.998
   2   2p3/2 -1/2  -2   3     -31.26865240        -8618.428    -0.332
   2   2p1/2 -1/2   1   5     -31.69159280       -45064.969     0.332
   2   2p3/2  1/2  -2   3     -31.26859410         8612.460     0.333
   2   2p1/2  1/2   1   3     -31.69165001        45070.739    -0.332
   2   2p3/2  3/2  -2   3     -31.26853581        25846.426     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37309352       -21225.047    -1.000
   2   3s1/2  1/2  -1   3      -3.37244986        21224.900     1.000
                                                     -0.147     0.000

   2   3p3/2 -3/2  -2  14      -1.64094137        -2967.257    -1.000
   2   3p3/2 -1/2  -2   4      -1.64072666        -1000.347    -0.321
   2   3p1/2 -1/2   1   5      -1.68863158        -5177.321     0.321
   2   3p3/2  1/2  -2   3      -1.64051386          978.239     0.345
   2   3p1/2  1/2   1   3      -1.68884464         5199.460    -0.345
   2   3p3/2  3/2  -2   3      -1.64030292         2967.220     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.049
                                      (S)             1.057
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000533

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03308764     -2023732.908    -0.991
   3   1s1/2  1/2  -1   2    -392.03307918      2023733.058     0.991
                                                      0.150    -0.000

   3   2s1/2 -1/2  -1   7     -42.98922263      -180154.713    -0.998
   3   2s1/2  1/2  -1   3     -42.98822689       180160.184     0.998
                                                      5.471    -0.000

   3   2p3/2 -3/2  -2   9     -35.59314835       -30275.516    -0.998
   3   2p3/2 -1/2  -2   3     -35.59288634       -10104.785    -0.331
   3   2p1/2 -1/2   1   5     -36.11291772       -53000.946     0.330
   3   2p3/2  1/2  -2   3     -35.59262459        10079.257     0.334
   3   2p1/2  1/2   1   3     -36.11317405        53025.537    -0.333
   3   2p3/2  3/2  -2   3     -35.59236309        30276.441     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93673641       -25390.919    -1.000
   3   3s1/2  1/2  -1   3      -3.93414421        25389.218     1.000
                                                     -1.702     0.000

   3   3p3/2 -3/2  -2  14      -2.01901575        -3599.935    -1.000
   3   3p3/2 -1/2  -2   4      -2.01814598        -1244.251    -0.296
   3   3p1/2 -1/2   1   5      -2.07878608        -6278.450     0.296
   3   3p3/2  1/2  -2   4      -2.01730053         1160.605     0.369
   3   3p1/2  1/2   1   4      -2.07963402         6362.482    -0.369
   3   3p3/2  3/2  -2   3      -2.01647747         3599.540     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.899
                                      (S)             3.920
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000774

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20511214     -2312159.041    -0.990
   4   1s1/2  1/2  -1   2    -430.20509770      2312159.249     0.990
                                                      0.207    -0.000

   4   2s1/2 -1/2  -1   7     -48.05133329      -209105.240    -0.998
   4   2s1/2  1/2  -1   3     -48.05020112       209111.491     0.998
                                                      6.252    -0.000

   4   2p3/2 -3/2  -2   9     -40.10580099       -35185.832    -0.998
   4   2p3/2 -1/2  -2   3     -40.10550397       -11742.632    -0.331
   4   2p1/2 -1/2   1   5     -40.73880026       -61869.485     0.330
   4   2p3/2  1/2  -2   3     -40.10520723        11714.998     0.334
   4   2p1/2  1/2   1   3     -40.73909053        61896.048    -0.333
   4   2p3/2  3/2  -2   3     -40.10491076        35186.887     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49180639       -29941.868    -1.000
   4   3s1/2  1/2  -1   3      -4.48913243        29939.294     1.000
                                                     -2.575     0.000

   4   3p3/2 -3/2  -2  14      -2.38472128        -4284.909    -1.000
   4   3p3/2 -1/2  -2   4      -2.38383287        -1471.201    -0.302
   4   3p1/2 -1/2   1   5      -2.45971531        -7519.393     0.302
   4   3p3/2  1/2  -2   4      -2.38296487         1389.280     0.363
   4   3p1/2  1/2   1   4      -2.46058700         7601.889    -0.363
   4   3p3/2  3/2  -2   3      -2.38211593         4284.332     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.867
                                      (S)             3.884
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000328

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40865643      -345274.821    -0.997
   5   1s1/2  1/2  -1   2    -109.40865850       345274.839     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76658726       -23349.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76658685        23349.221     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.97750756        -3546.775    -1.000
   5   2p3/2 -1/2  -2   3      -3.97750712        -1182.299    -0.333
   5   2p1/2 -1/2   1   5      -4.00985744        -6010.013     0.333
   5   2p3/2  1/2  -2   3      -3.97750668         1182.219     0.333
   5   2p1/2  1/2   1   3      -4.00985787         6010.090    -0.333
   5   2p3/2  3/2  -2   2      -3.97750625         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64553020     -1761353.710    -0.992
   6   1s1/2  1/2  -1   2    -355.64552223      1761353.755     0.992
                                                      0.045    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819742      -154128.394    -0.999
   6   2s1/2  1/2  -1   3     -38.15809999       154128.894     0.999
                                                      0.499    -0.000

   6   2p3/2 -3/2  -2  10     -31.29082749       -25845.855    -0.998
   6   2p3/2 -1/2  -2   3     -31.29080069        -8616.671    -0.333
   6   2p1/2 -1/2   1   5     -31.71376360       -45065.754     0.332
   6   2p3/2  1/2  -2   3     -31.29077390         8613.927     0.333
   6   2p1/2  1/2   1   3     -31.71378994        45068.414    -0.332
   6   2p3/2  3/2  -2   2     -31.29074710        25845.938     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39002554       -21253.789    -1.000
   6   3s1/2  1/2  -1   3      -3.38972802        21253.792     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65638259        -2973.875    -1.000
   6   3p3/2 -1/2  -2   4      -1.65628186         -996.546    -0.328
   6   3p1/2 -1/2   1   5      -1.70443192        -5194.680     0.328
   6   3p3/2  1/2  -2   3      -1.65618155          986.135     0.339
   6   3p1/2  1/2   1   3      -1.70453220         5205.077    -0.339
   6   3p3/2  3/2  -2   3      -1.65608165         2973.885     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.544
                                      (S)             0.548
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000321

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05286140     -2023733.265    -0.991
   7   1s1/2  1/2  -1   2    -392.05285720      2023733.350     0.991
                                                      0.085    -0.000

   7   2s1/2 -1/2  -1   7     -43.00916679      -180156.405    -0.998
   7   2s1/2  1/2  -1   3     -43.00868906       180159.045     0.998
                                                      2.639    -0.000

   7   2p3/2 -3/2  -2   9     -35.61309316       -30275.686    -0.998
   7   2p3/2 -1/2  -2   3     -35.61296743       -10098.104    -0.332
   7   2p1/2 -1/2   1   5     -36.13313138       -53007.225     0.331
   7   2p3/2  1/2  -2   3     -35.61284177        10085.848     0.333
   7   2p1/2  1/2   1   3     -36.13325444        53019.030    -0.332
   7   2p3/2  3/2  -2   3     -35.61271616        30276.131     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.95274845       -25412.449    -1.000
   7   3s1/2  1/2  -1   3      -3.95150260        25411.604     1.000
                                                     -0.845     0.000

   7   3p3/2 -3/2  -2  14      -2.03399821        -3605.170    -1.000
   7   3p3/2 -1/2  -2   4      -2.03358559        -1222.383    -0.315
   7   3p1/2 -1/2   1   5      -2.09473825        -6311.280     0.315
   7   3p3/2  1/2  -2   3      -2.03317848         1182.164     0.351
   7   3p1/2  1/2   1   3      -2.09514653         6351.682    -0.351
   7   3p3/2  3/2  -2   3      -2.03277666         3604.983     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.870
                                      (S)             1.879
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000356

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21791030     -2312161.920    -0.990
   8   1s1/2  1/2  -1   2    -430.21793241      2312161.131     0.990
                                                     -0.789     0.000

   8   2s1/2 -1/2  -1   7     -48.06030479      -209123.209    -0.998
   8   2s1/2  1/2  -1   3     -48.06518113       209096.042     0.998
                                                    -27.167     0.000

   8   2p3/2 -3/2  -2   9     -40.11548587       -35188.961    -0.998
   8   2p3/2 -1/2  -2   4     -40.11675389       -11670.143    -0.338
   8   2p1/2 -1/2   1   5     -40.75161841       -61939.752     0.337
   8   2p3/2  1/2  -2   3     -40.11802688        11788.685     0.327
   8   2p1/2  1/2   1   3     -40.75037362        61825.868    -0.326
   8   2p3/2  3/2  -2   3     -40.11930489        35184.373     0.998
                                                      0.069     0.000

   8   3s1/2 -1/2  -1  11      -4.49530361       -29946.061    -1.000
   8   3s1/2  1/2  -1   3      -4.50673145        29957.961     1.000
                                                     11.899    -0.000

   8   3p3/2 -3/2  -2  13      -2.38783561        -4286.317    -1.000
   8   3p3/2 -1/2  -2   4      -2.39119616        -1289.798    -0.452
   8   3p1/2 -1/2   1   5      -2.47236543        -7708.587     0.452
   8   3p3/2  1/2  -2   4      -2.39486278         1641.638     0.196
   8   3p1/2  1/2   1   4      -2.46868167         7354.057    -0.196
   8   3p3/2  3/2  -2   3      -2.39893812         4289.009     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.986
                                      (S)           -16.056
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001080


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321166916
                  INT       -0.0321166916     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001003808
                  INT       -0.0001003808     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016628
                  INT        0.0000016628     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280963391
                  INT       -0.0280963391     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004298480
                  INT       -0.0004298480     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000569917
                  INT       -0.0000569917     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032359050
                  INT       -0.0032359050     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021300839
                  INT       -0.0021300839     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000430246
                  INT        0.0000430246     RAT   1.0000000000
 IT   4  charge   DNS        0.0132781984
                  INT        0.0132781984     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022230493
                  INT       -0.0022230493     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000091804
                  INT        0.0000091804     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327009556
                  INT       -0.0327009556     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001080703
                  INT       -0.0001080703     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000017110
                  INT       -0.0000017110     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482324131
                  INT       -0.0482324131     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005706703
                  INT       -0.0005706703     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000067221
                  INT        0.0000067221     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395945015
                  INT       -0.0395945015     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003845298
                  INT       -0.0003845298     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000163852
                  INT       -0.0000163852     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220234933
                  INT       -0.0220234933     RAT   1.0000000000
 IT   8  spin     DNS        0.0038993717
                  INT        0.0038993717     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001948700
                  INT       -0.0001948700     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002009708
 <SCF>:     TOTDOSEF    31.3317828638  TOTDOSEFX   31.3317828638

 <CHRDNS>:  TOTNOS       9.0002009708  DQ           0.0002009708
 <CHRDNS>:  TOTDOS      31.3317828638  TOTDOSX     31.3317828638


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00020097 els.
 E_F CORRECTION     -0.00000641
 NEW FERMI ENERGY    0.69875008


  33 E= 0.6988 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0009  -0.0003  -0.00000  0.00000    -0.94 s      0.02
  p    1.6250   1.5357    0.0081  -0.0009   0.00038 -0.00001     0.00 ns     0.00
  d    1.5439   0.3249    0.0133   0.0004  -0.00119 -0.00002    -0.00 cor    0.02
  f    0.3747   0.0597    0.0027   0.0003  -0.00031  0.00000   -0.00
 sum   3.6849   2.9717    0.0250  -0.0005  -0.00112 -0.00002    -0.94 v+c   -0.92
 E_band         1.28619480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5633    0.0005  -0.0004  -0.00000  0.00000    -1.99 s      1.06
  p    2.7376   0.6657   -0.0159  -0.0007   0.00028 -0.00002    -0.02 ns    -0.01
  d   16.9930   2.6026   -0.3417  -0.0089   0.01848 -0.00020    -0.02 cor    1.05
  f    0.3877   0.0666    0.0026   0.0003  -0.00027  0.00001   -0.00
 sum  20.2990   3.8983   -0.3545  -0.0097   0.01850 -0.00021    -2.03 v+c   -0.98
 E_band         2.21297895 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0006  -0.0007  -0.00000  0.00000    -3.91 s      3.92
  p    2.5591   0.7313   -0.0095  -0.0013   0.00033 -0.00002    -0.00 ns    -0.02
  d   18.2130   3.5910   -0.1624  -0.0363   0.00724  0.00053     0.27 cor    3.90
  f    0.3735   0.0634    0.0026   0.0003  -0.00027  0.00001   -0.00
 sum  21.3211   4.9917   -0.1688  -0.0381   0.00730  0.00052    -3.64 v+c    0.25
 E_band         2.86278771 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0006  -0.0007  -0.00000  0.00000    -3.76 s      3.88
  p    2.4973   0.7718   -0.0078  -0.0012   0.00036 -0.00002    -0.00 ns    -0.02
  d   17.1965   4.5998    0.0895  -0.0435  -0.00577  0.00038     0.33 cor    3.87
  f    0.3598   0.0605    0.0025   0.0003  -0.00026  0.00001   -0.00
 sum  20.2289   6.0710    0.0850  -0.0452  -0.00568  0.00037    -3.44 v+c    0.43
 E_band         3.49921509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0033   0.0002  -0.00000 -0.00000     0.70 s      0.03
  p    1.5607   1.5397    0.0089  -0.0005  -0.00008  0.00001     0.01 ns     0.00
  d    1.9459   0.3653   -0.0092  -0.0009   0.00032 -0.00001     0.01 cor    0.03
  f    0.3527   0.0623   -0.0016  -0.0003  -0.00002 -0.00000    0.00
 sum   4.0963   3.0090    0.0013  -0.0015   0.00022 -0.00001     0.71 v+c    0.74
 E_band         1.26771000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0030  -0.0002  -0.00000  0.00000    -0.81 s      0.55
  p    2.2120   0.7197    0.0020  -0.0011  -0.00008  0.00001     0.02 ns    -0.00
  d   12.4572   2.5913    0.1284  -0.0038  -0.00429  0.00007     0.03 cor    0.54
  f    0.3845   0.0685   -0.0015  -0.0003  -0.00003 -0.00000    0.00
 sum  15.2782   3.9326    0.1319  -0.0054  -0.00440  0.00007    -0.76 v+c   -0.21
 E_band         2.16567337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0031  -0.0003  -0.00000  0.00000    -1.46 s      1.88
  p    2.1075   0.7788    0.0041  -0.0013  -0.00010  0.00001     0.02 ns    -0.01
  d   17.1936   3.5856    0.2126  -0.0103  -0.00731  0.00011     0.07 cor    1.87
  f    0.3691   0.0654   -0.0016  -0.0003  -0.00002 -0.00000    0.00
 sum  19.8961   5.0238    0.2182  -0.0122  -0.00744  0.00012    -1.36 v+c    0.51
 E_band         2.80913146 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6988 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0029   0.0015  -0.00000 -0.00000     9.11 s    -16.06
  p    2.0898   0.8112    0.0007   0.0015  -0.00003 -0.00001    -0.03 ns     0.07
  d   21.1979   4.6073    0.2137   0.1546   0.05890 -0.00204    -1.43 cor  -15.99
  f    0.3545   0.0625   -0.0012  -0.0002  -0.00002 -0.00000    0.00
 sum  23.8734   6.1040    0.2160   0.1575   0.05885 -0.00205     7.65 v+c   -8.34
 E_band         3.45924862 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3318   9.0000             0.0096           -0.00024
 E_band         4.88609355 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971738303842111     
 <SCF>:   QEL    21.898258887914022     
 <SCF>:   QEL    22.991725397531354     
 <SCF>:   QEL    24.070964386674021     
 <SCF>:   QEL    13.008990517454777     
 <SCF>:   QEL    21.932551515908163     
 <SCF>:   QEL    23.023769403331833     
 <SCF>:   QEL    24.103982809722282     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97174  -0.02826   0.00000    1  -0.00604   0.00423
       2   721  22  21.89826  -0.10174  -0.00000    1  -0.00604   0.00423
       3   721  23  22.99173  -0.00827   0.00000    1  -0.00604   0.00423
       4   721  24  24.07096   0.07096   0.00000    1  -0.00604   0.00423
       5   721  13  13.00899   0.00899  -0.00000    2   0.00604  -0.00423
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00604  -0.00423
       7   721  23  23.02377   0.02377   0.00000    2   0.00604  -0.00423
       8   721  24  24.10398   0.10398   0.00000    2   0.00604  -0.00423

     total energy       -3090.30107097

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750819
 *******************************************************************************

     rms-error for type  1:  V =  3.6274D-04     B =  2.1182D-04
     rms-error for type  2:  V =  1.1971D-03     B =  8.9741D-04
     rms-error for type  3:  V =  8.0179D-05     B =  1.0578D-03
     rms-error for type  4:  V =  2.6268D-04     B =  5.5711D-04
     rms-error for type  5:  V =  1.4104D-04     B =  1.4592D-04
     rms-error for type  6:  V =  2.6312D-05     B =  6.3098D-04
     rms-error for type  7:  V =  6.2528D-04     B =  1.9071D-03
     rms-error for type  8:  V =  9.9064D-04     B =  7.9158D-04
     iter.  35     average:  V =  1.1971D-03     B =  1.9071D-03

     execution time for last iteration        11.941 sec


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


 *******************************************************************************
  35 ERR 0.120E-02 0.191E-02 EF  0.69875 -0.00001 D  31.332 M   0.0096  -0.0002
     ETOT      -3090.30107097    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389316     2     2    core     -
          Al     1  13   2  s  1/2      -6.752276     2     4    core     -
          Al     1  13   2  p  1/2      -3.995378
          Al     1  13   2  p  3/2      -3.963052     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625003     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135874     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691695
          Ti     2  22   2  p  3/2     -31.268696     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372777     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688741
          Ti     2  22   3  p  3/2      -1.640627     6    18    core     -

          V      3  23   1  s  1/2    -392.033266     2     2    core     -
          V      3  23   2  s  1/2     -42.988819     2     4    core     -
          V      3  23   2  p  1/2     -36.113152
          V      3  23   2  p  3/2     -35.592861     6    10    core     -
          V      3  23   3  s  1/2      -3.935451     2    12    core     -
          V      3  23   3  p  1/2      -2.079196
          V      3  23   3  p  3/2      -2.017756     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205360     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050891     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739087
          Cr     4  24   2  p  3/2     -40.105496     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490478     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460139
          Cr     4  24   3  p  3/2      -2.383426     6    18    core     -

          Al     5  13   1  s  1/2    -109.408691     2     2    core     -
          Al     5  13   2  s  1/2      -6.766592     2     4    core     -
          Al     5  13   2  p  1/2      -4.009864
          Al     5  13   2  p  3/2      -3.977513     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645634     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158193     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389882     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704487
          Ti     6  22   3  p  3/2      -1.656237     6    18    core     -

          V      7  23   1  s  1/2    -392.052993     2     2    core     -
          V      7  23   2  s  1/2     -43.008992     2     4    core     -
          V      7  23   2  p  1/2     -36.133266
          V      7  23   2  p  3/2     -35.612977     6    10    core     -
          V      7  23   3  s  1/2      -3.952134     2    12    core     -
          V      7  23   3  p  1/2      -2.094945
          V      7  23   3  p  3/2      -2.033395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218145     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062848     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751112
          Cr     8  24   2  p  3/2     -40.117515     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501029     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470178
          Cr     8  24   3  p  3/2      -2.393398     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38932104      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38931000       345271.897     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75228199       -23338.554    -1.000
   1   2s1/2  1/2  -1   3      -6.75226914        23338.552     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96305985        -3544.226    -1.000
   1   2p3/2 -1/2  -2   3      -3.96305466        -1181.885    -0.333
   1   2p1/2 -1/2   1   5      -3.99537522        -6005.300     0.333
   1   2p3/2  1/2  -2   3      -3.96304948         1180.934     0.334
   1   2p1/2  1/2   1   3      -3.99538040         6006.250    -0.333
   1   2p3/2  3/2  -2   3      -3.96304430         3544.228     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:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62500619     -1761355.148    -0.992
   2   1s1/2  1/2  -1   2    -355.62499976      1761355.189     0.992
                                                      0.041    -0.000

   2   2s1/2 -1/2  -1   8     -38.13598115      -154129.008    -0.999
   2   2s1/2  1/2  -1   3     -38.13576725       154130.152     0.999
                                                      1.143    -0.000

   2   2p3/2 -3/2  -2  10     -31.26878197       -25846.266    -0.998
   2   2p3/2 -1/2  -2   3     -31.26872477        -8618.383    -0.332
   2   2p1/2 -1/2   1   5     -31.69166692       -45065.086     0.332
   2   2p3/2  1/2  -2   3     -31.26866758         8612.529     0.333
   2   2p1/2  1/2   1   3     -31.69172304        45070.745    -0.332
   2   2p3/2  3/2  -2   3     -31.26861040        25846.459     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37309311       -21225.102    -1.000
   2   3s1/2  1/2  -1   3      -3.37246150        21224.957     1.000
                                                     -0.146     0.000

   2   3p3/2 -3/2  -2  14      -1.64094016        -2967.267    -1.000
   2   3p3/2 -1/2  -2   4      -1.64072952        -1000.135    -0.322
   2   3p1/2 -1/2   1   5      -1.68863848        -5177.555     0.321
   2   3p3/2  1/2  -2   3      -1.64052071          978.442     0.345
   2   3p1/2  1/2   1   3      -1.68884754         5199.279    -0.345
   2   3p3/2  3/2  -2   3      -1.64031370         2967.231     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.031
                                      (S)             1.039
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000523

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03326974     -2023733.025    -0.991
   3   1s1/2  1/2  -1   2    -392.03326190      2023733.176     0.991
                                                      0.151    -0.000

   3   2s1/2 -1/2  -1   7     -42.98931629      -180154.914    -0.998
   3   2s1/2  1/2  -1   3     -42.98832251       180160.379     0.998
                                                      5.465    -0.000

   3   2p3/2 -3/2  -2   9     -35.59325256       -30275.560    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299112       -10104.771    -0.331
   3   2p1/2 -1/2   1   5     -36.11302389       -53001.049     0.330
   3   2p3/2  1/2  -2   3     -35.59272994        10079.299     0.334
   3   2p1/2  1/2   1   3     -36.11327966        53025.584    -0.333
   3   2p3/2  3/2  -2   3     -35.59246901        30276.484     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93674481       -25391.038    -1.000
   3   3s1/2  1/2  -1   3      -3.93415766        25389.334     1.000
                                                     -1.704     0.000

   3   3p3/2 -3/2  -2  14      -2.01902207        -3599.958    -1.000
   3   3p3/2 -1/2  -2   4      -2.01815413        -1244.163    -0.296
   3   3p1/2 -1/2   1   5      -2.07879618        -6278.586     0.296
   3   3p3/2  1/2  -2   4      -2.01731041         1160.688     0.369
   3   3p1/2  1/2   1   4      -2.07964240         6362.448    -0.369
   3   3p3/2  3/2  -2   3      -2.01648900         3599.563     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.890
                                      (S)             3.911
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000771

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20536768     -2312159.198    -0.990
   4   1s1/2  1/2  -1   2    -430.20535292      2312159.449     0.990
                                                      0.251    -0.000

   4   2s1/2 -1/2  -1   7     -48.05159494      -209104.778    -0.998
   4   2s1/2  1/2  -1   3     -48.05018744       209112.572     0.998
                                                      7.794    -0.000

   4   2p3/2 -3/2  -2   9     -40.10604873       -35185.769    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567980       -11746.011    -0.331
   4   2p1/2 -1/2   1   5     -40.73890676       -61866.378     0.330
   4   2p3/2  1/2  -2   3     -40.10531129        11711.695     0.334
   4   2p1/2  1/2   1   3     -40.73926720        61899.359    -0.333
   4   2p3/2  3/2  -2   3     -40.10494320        35187.085     0.998
                                                     -0.020    -0.000

   4   3s1/2 -1/2  -1  11      -4.49213801       -29942.343    -1.000
   4   3s1/2  1/2  -1   3      -4.48881811        29939.085     1.000
                                                     -3.259     0.000

   4   3p3/2 -3/2  -2  14      -2.38504235        -4285.012    -1.000
   4   3p3/2 -1/2  -2   4      -2.38393402        -1482.181    -0.295
   4   3p1/2 -1/2   1   5      -2.45962907        -7508.390     0.295
   4   3p3/2  1/2  -2   4      -2.38285735         1380.509     0.370
   4   3p1/2  1/2   1   4      -2.46071042         7610.792    -0.370
   4   3p3/2  3/2  -2   3      -2.38180978         4284.281     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      4.765
                                      (S)             4.787
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000400

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40868815      -345274.859    -0.997
   5   1s1/2  1/2  -1   2    -109.40869287       345274.874     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.76659078       -23349.214    -1.000
   5   2s1/2  1/2  -1   2      -6.76659341        23349.228     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.97751170        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97751248        -1182.188    -0.333
   5   2p1/2 -1/2   1   6      -4.00986405        -6010.130     0.333
   5   2p3/2  1/2  -2   3      -3.97751326         1182.332     0.333
   5   2p1/2  1/2   1   3      -4.00986326         6009.984    -0.333
   5   2p3/2  3/2  -2   2      -3.97751404         3546.782     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64563737     -1761353.795    -0.992
   6   1s1/2  1/2  -1   2    -355.64562967      1761353.841     0.992
                                                      0.046    -0.000

   6   2s1/2 -1/2  -1   8     -38.15823559      -154128.550    -0.999
   6   2s1/2  1/2  -1   3     -38.15815123       154128.980     0.999
                                                      0.430    -0.000

   6   2p3/2 -3/2  -2  10     -31.29087390       -25845.888    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085056        -8616.503    -0.333
   6   2p1/2 -1/2   1   5     -31.71381740       -45065.973     0.332
   6   2p3/2  1/2  -2   3     -31.29082723         8614.113     0.333
   6   2p1/2  1/2   1   3     -31.71384035        45068.291    -0.332
   6   2p3/2  3/2  -2   2     -31.29080389        25845.960     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39001198       -21253.811    -1.000
   6   3s1/2  1/2  -1   3      -3.38975245        21253.823     1.000
                                                      0.012    -0.000

   6   3p3/2 -3/2  -2  14      -1.65636895        -2973.879    -1.000
   6   3p3/2 -1/2  -2   4      -1.65628083         -995.887    -0.328
   6   3p1/2 -1/2   1   5      -1.70444332        -5195.351     0.328
   6   3p3/2  1/2  -2   3      -1.65619304          986.775     0.338
   6   3p1/2  1/2   1   3      -1.70453106         5204.447    -0.338
   6   3p3/2  3/2  -2   3      -1.65610555         2973.892     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.484
                                      (S)             0.488
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000297

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05299446     -2023733.363    -0.991
   7   1s1/2  1/2  -1   2    -392.05299101      2023733.444     0.991
                                                      0.081    -0.000

   7   2s1/2 -1/2  -1   7     -43.00921686      -180156.631    -0.998
   7   2s1/2  1/2  -1   3     -43.00876783       180159.117     0.998
                                                      2.486    -0.000

   7   2p3/2 -3/2  -2   9     -35.61315419       -30275.732    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303607       -10097.744    -0.332
   7   2p1/2 -1/2   1   5     -36.13320816       -53007.641     0.331
   7   2p3/2  1/2  -2   3     -35.61291800        10086.229     0.333
   7   2p1/2  1/2   1   3     -36.13332377        53018.731    -0.332
   7   2p3/2  3/2  -2   3     -35.61279998        30276.151     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95271969       -25412.490    -1.000
   7   3s1/2  1/2  -1   3      -3.95154813        25411.688     1.000
                                                     -0.802     0.000

   7   3p3/2 -3/2  -2  14      -2.03396924        -3605.177    -1.000
   7   3p3/2 -1/2  -2   4      -2.03358155        -1221.120    -0.316
   7   3p1/2 -1/2   1   5      -2.09475749        -6312.575     0.316
   7   3p3/2  1/2  -2   3      -2.03319872         1183.302     0.350
   7   3p1/2  1/2   1   3      -2.09514143         6350.566    -0.349
   7   3p3/2  3/2  -2   3      -2.03282058         3605.001     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.757
                                      (S)             1.765
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000337

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21813374     -2312162.069    -0.990
   8   1s1/2  1/2  -1   2    -430.21815581      2312161.309     0.990
                                                     -0.760     0.000

   8   2s1/2 -1/2  -1   7     -48.06050054      -209122.975    -0.998
   8   2s1/2  1/2  -1   3     -48.06519636       209096.819     0.998
                                                    -26.156     0.000

   8   2p3/2 -3/2  -2   9     -40.11567620       -35188.935    -0.998
   8   2p3/2 -1/2  -2   4     -40.11689754       -11672.315    -0.338
   8   2p1/2 -1/2   1   5     -40.75171601       -61937.791     0.337
   8   2p3/2  1/2  -2   3     -40.11812349        11786.477     0.328
   8   2p1/2  1/2   1   3     -40.75051722        61828.113    -0.326
   8   2p3/2  3/2  -2   3     -40.11935409        35184.518     0.998
                                                      0.067     0.000

   8   3s1/2 -1/2  -1  11      -4.49552694       -29946.373    -1.000
   8   3s1/2  1/2  -1   3      -4.50653160        29957.828     1.000
                                                     11.455    -0.000

   8   3p3/2 -3/2  -2  13      -2.38805242        -4286.385    -1.000
   8   3p3/2 -1/2  -2   4      -2.39130003        -1293.792    -0.448
   8   3p1/2 -1/2   1   5      -2.47228407        -7704.580     0.448
   8   3p3/2  1/2  -2   4      -2.39483325         1632.405     0.201
   8   3p1/2  1/2   1   4      -2.46873435         7363.376    -0.201
   8   3p3/2  3/2  -2   3      -2.39874381         4288.976     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.392
                                      (S)           -15.460
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001040


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321161305
                  INT       -0.0321161305     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000902061
                  INT       -0.0000902061     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015216
                  INT        0.0000015216     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280954499
                  INT       -0.0280954499     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004243110
                  INT       -0.0004243110     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000520717
                  INT       -0.0000520717     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032331649
                  INT       -0.0032331649     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021099184
                  INT       -0.0021099184     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000462299
                  INT        0.0000462299     RAT   1.0000000000
 IT   4  charge   DNS        0.0132759360
                  INT        0.0132759360     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022388107
                  INT       -0.0022388107     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000067154
                  INT        0.0000067154     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327002833
                  INT       -0.0327002833     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001022066
                  INT       -0.0001022066     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014343
                  INT       -0.0000014343     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482344211
                  INT       -0.0482344211     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005286676
                  INT       -0.0005286676     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000092315
                  INT        0.0000092315     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395956675
                  INT       -0.0395956675     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002837108
                  INT       -0.0002837108     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000161813
                  INT       -0.0000161813     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220217596
                  INT       -0.0220217596     RAT   1.0000000000
 IT   8  spin     DNS        0.0039024005
                  INT        0.0039024005     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001893508
                  INT       -0.0001893508     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000578804
 <SCF>:     TOTDOSEF    31.3327950014  TOTDOSEFX   31.3327950014

 <CHRDNS>:  TOTNOS       9.0000578804  DQ           0.0000578804
 <CHRDNS>:  TOTDOS      31.3327950014  TOTDOSX     31.3327950014


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005788 els.
 E_F CORRECTION     -0.00000185
 NEW FERMI ENERGY    0.69874823


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0009  -0.0003  -0.00000  0.00000    -0.86 s      0.01
  p    1.6251   1.5357    0.0091  -0.0008   0.00036 -0.00001     0.00 ns     0.00
  d    1.5439   0.3249    0.0136   0.0004  -0.00111 -0.00002    -0.00 cor    0.01
  f    0.3747   0.0597    0.0029   0.0003  -0.00029  0.00000   -0.00
 sum   3.6850   2.9717    0.0265  -0.0004  -0.00104 -0.00002    -0.87 v+c   -0.86
 E_band         1.28618531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5633    0.0005  -0.0003  -0.00000  0.00000    -1.84 s      1.04
  p    2.7378   0.6657   -0.0125  -0.0007   0.00025 -0.00002    -0.02 ns    -0.01
  d   16.9938   2.6026   -0.3380  -0.0086   0.01816 -0.00018    -0.01 cor    1.03
  f    0.3877   0.0666    0.0028   0.0003  -0.00025  0.00001   -0.00
 sum  20.2999   3.8983   -0.3472  -0.0093   0.01816 -0.00019    -1.87 v+c   -0.84
 E_band         2.21298444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0007  -0.0007  -0.00000  0.00000    -3.76 s      3.91
  p    2.5593   0.7313   -0.0064  -0.0013   0.00030 -0.00002    -0.00 ns    -0.02
  d   18.2139   3.5911   -0.1587  -0.0360   0.00638  0.00054     0.27 cor    3.89
  f    0.3735   0.0634    0.0028   0.0003  -0.00025  0.00001   -0.00
 sum  21.3221   4.9917   -0.1617  -0.0376   0.00642  0.00053    -3.49 v+c    0.40
 E_band         2.86278465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6388    0.0007  -0.0007  -0.00000  0.00000    -4.16 s      4.79
  p    2.4975   0.7718   -0.0045  -0.0013   0.00032 -0.00001     0.00 ns    -0.02
  d   17.1955   4.5998    0.1247  -0.0501  -0.00919  0.00045     0.38 cor    4.77
  f    0.3598   0.0605    0.0027   0.0003  -0.00025  0.00001   -0.00
 sum  20.2280   6.0710    0.1236  -0.0519  -0.00911  0.00044    -3.78 v+c    0.99
 E_band         3.49918506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0033   0.0002  -0.00000 -0.00000     0.82 s      0.03
  p    1.5608   1.5397    0.0097  -0.0003  -0.00010  0.00001     0.01 ns     0.00
  d    1.9459   0.3653   -0.0080  -0.0010   0.00048 -0.00001     0.01 cor    0.03
  f    0.3527   0.0623   -0.0014  -0.0003   0.00002 -0.00000    0.00
 sum   4.0964   3.0090    0.0036  -0.0014   0.00039 -0.00001     0.84 v+c    0.87
 E_band         1.26770613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0031  -0.0002  -0.00000  0.00000    -0.64 s      0.49
  p    2.2122   0.7197    0.0047  -0.0011  -0.00011  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1394  -0.0032  -0.00479  0.00008     0.03 cor    0.48
  f    0.3845   0.0685   -0.0012  -0.0003   0.00001 -0.00000    0.00
 sum  15.2788   3.9325    0.1460  -0.0048  -0.00490  0.00009    -0.59 v+c   -0.11
 E_band         2.16565327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0032  -0.0003  -0.00000  0.00000    -1.24 s      1.77
  p    2.1077   0.7788    0.0065  -0.0012  -0.00013  0.00001     0.02 ns    -0.01
  d   17.1945   3.5856    0.2225  -0.0088  -0.00780  0.00010     0.06 cor    1.76
  f    0.3691   0.0654   -0.0013  -0.0003   0.00001 -0.00000    0.00
 sum  19.8972   5.0238    0.2309  -0.0107  -0.00793  0.00011    -1.16 v+c    0.60
 E_band         2.80911848 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0030   0.0015  -0.00000 -0.00000     8.91 s    -15.46
  p    2.0900   0.8112    0.0032   0.0015  -0.00007 -0.00001    -0.03 ns     0.07
  d   21.1990   4.6073    0.2155   0.1501   0.05663 -0.00197    -1.38 cor  -15.39
  f    0.3545   0.0625   -0.0010  -0.0002   0.00001 -0.00000    0.00
 sum  23.8748   6.1041    0.2207   0.1529   0.05657 -0.00198     7.50 v+c   -7.89
 E_band         3.45931185 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3328   9.0000             0.0076           -0.00020
 E_band         4.88608478 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971721486420002     
 <SCF>:   QEL    21.898274334332935     
 <SCF>:   QEL    22.991722653522558     
 <SCF>:   QEL    24.070953233716239     
 <SCF>:   QEL    13.008993949045674     
 <SCF>:   QEL    21.932528095416448     
 <SCF>:   QEL    23.023754979939621     
 <SCF>:   QEL    24.104073408722314     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97172  -0.02828  -0.00000    1  -0.00605   0.00424
       2   721  22  21.89827  -0.10173  -0.00000    1  -0.00605   0.00424
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00605   0.00424
       4   721  24  24.07095   0.07095   0.00000    1  -0.00605   0.00424
       5   721  13  13.00899   0.00899   0.00000    2   0.00605  -0.00424
       6   721  22  21.93253  -0.06747   0.00000    2   0.00605  -0.00424
       7   721  23  23.02375   0.02375   0.00000    2   0.00605  -0.00424
       8   721  24  24.10407   0.10407   0.00000    2   0.00605  -0.00424

     total energy       -3090.30107126

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  2.4006D-04     B =  2.1431D-04
     rms-error for type  2:  V =  9.2533D-04     B =  9.5255D-04
     rms-error for type  3:  V =  8.1018D-05     B =  1.1288D-03
     rms-error for type  4:  V =  2.4685D-04     B =  3.2943D-04
     rms-error for type  5:  V =  1.0660D-04     B =  1.6628D-04
     rms-error for type  6:  V =  3.6059D-04     B =  6.5639D-04
     rms-error for type  7:  V =  3.3604D-04     B =  1.9829D-03
     rms-error for type  8:  V =  5.9777D-05     B =  5.6872D-04
     iter.  36     average:  V =  9.2533D-04     B =  1.9829D-03

     execution time for last iteration        11.946 sec


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


 *******************************************************************************
  36 ERR 0.925E-03 0.198E-02 EF  0.69875 -0.00000 D  31.333 M   0.0076  -0.0002
     ETOT      -3090.30107126    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389287     2     2    core     -
          Al     1  13   2  s  1/2      -6.752257     2     4    core     -
          Al     1  13   2  p  1/2      -3.995361
          Al     1  13   2  p  3/2      -3.963035     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624903     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135839     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691652
          Ti     2  22   2  p  3/2     -31.268654     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372778     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688741
          Ti     2  22   3  p  3/2      -1.640627     6    18    core     -

          V      3  23   1  s  1/2    -392.033139     2     2    core     -
          V      3  23   2  s  1/2     -42.988764     2     4    core     -
          V      3  23   2  p  1/2     -36.113088
          V      3  23   2  p  3/2     -35.592798     6    10    core     -
          V      3  23   3  s  1/2      -3.935448     2    12    core     -
          V      3  23   3  p  1/2      -2.079193
          V      3  23   3  p  3/2      -2.017753     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205166     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050816     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738996
          Cr     4  24   2  p  3/2     -40.105406     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490475     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460136
          Cr     4  24   3  p  3/2      -2.383423     6    18    core     -

          Al     5  13   1  s  1/2    -109.408659     2     2    core     -
          Al     5  13   2  s  1/2      -6.766564     2     4    core     -
          Al     5  13   2  p  1/2      -4.009838
          Al     5  13   2  p  3/2      -3.977487     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645566     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158176     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713806
          Ti     6  22   2  p  3/2     -31.290816     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389883     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704488
          Ti     6  22   3  p  3/2      -1.656238     6    18    core     -

          V      7  23   1  s  1/2    -392.052905     2     2    core     -
          V      7  23   2  s  1/2     -43.008961     2     4    core     -
          V      7  23   2  p  1/2     -36.133228
          V      7  23   2  p  3/2     -35.612940     6    10    core     -
          V      7  23   3  s  1/2      -3.952133     2    12    core     -
          V      7  23   3  p  1/2      -2.094944
          V      7  23   3  p  3/2      -2.033394     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217981     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062797     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751047
          Cr     8  24   2  p  3/2     -40.117451     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501031     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470178
          Cr     8  24   3  p  3/2      -2.393398     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929179      -345271.837    -0.997
   1   1s1/2  1/2  -1   2    -109.38928142       345271.852     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75226327       -23338.560    -1.000
   1   2s1/2  1/2  -1   3      -6.75225128        23338.558     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96304253        -3544.226    -1.000
   1   2p3/2 -1/2  -2   3      -3.96303772        -1181.851    -0.333
   1   2p1/2 -1/2   1   5      -3.99535865        -6005.335     0.333
   1   2p3/2  1/2  -2   3      -3.96303291         1180.968     0.334
   1   2p1/2  1/2   1   3      -3.99536346         6006.216    -0.333
   1   2p3/2  3/2  -2   3      -3.96302810         3544.228     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    -355.62490604     -1761355.055    -0.992
   2   1s1/2  1/2  -1   2    -355.62490001      1761355.093     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13594004      -154128.913    -0.999
   2   2s1/2  1/2  -1   3     -38.13573709       154129.998     0.999
                                                      1.085    -0.000

   2   2p3/2 -3/2  -2  10     -31.26873504       -25846.243    -0.998
   2   2p3/2 -1/2  -2   3     -31.26868078        -8618.223    -0.332
   2   2p1/2 -1/2   1   5     -31.69162533       -45065.183     0.332
   2   2p3/2  1/2  -2   3     -31.26862653         8612.670     0.333
   2   2p1/2  1/2   1   3     -31.69167856        45070.551    -0.332
   2   2p3/2  3/2  -2   3     -31.26857230        25846.426     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37307685       -21225.090    -1.000
   2   3s1/2  1/2  -1   3      -3.37247832        21224.948     1.000
                                                     -0.143     0.000

   2   3p3/2 -3/2  -2  14      -1.64092377        -2967.265    -1.000
   2   3p3/2 -1/2  -2   4      -1.64072435         -999.540    -0.322
   2   3p1/2 -1/2   1   5      -1.68864394        -5178.146     0.322
   2   3p3/2  1/2  -2   3      -1.64052658          978.993     0.344
   2   3p1/2  1/2   1   3      -1.68884196         5198.723    -0.344
   2   3p3/2  3/2  -2   3      -1.64033041         2967.230     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.973
                                      (S)             0.980
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000491

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03314311     -2023732.920    -0.991
   3   1s1/2  1/2  -1   2    -392.03313566      2023733.066     0.991
                                                      0.146    -0.000

   3   2s1/2 -1/2  -1   7     -42.98924829      -180154.830    -0.998
   3   2s1/2  1/2  -1   3     -42.98828024       180160.154     0.998
                                                      5.324    -0.000

   3   2p3/2 -3/2  -2   9     -35.59317920       -30275.538    -0.998
   3   2p3/2 -1/2  -2   3     -35.59292456       -10104.428    -0.331
   3   2p1/2 -1/2   1   5     -36.11296338       -53001.310     0.330
   3   2p3/2  1/2  -2   3     -35.59267017        10079.618     0.334
   3   2p1/2  1/2   1   3     -36.11321250        53025.208    -0.333
   3   2p3/2  3/2  -2   3     -35.59241601        30276.438     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93670817       -25390.976    -1.000
   3   3s1/2  1/2  -1   3      -3.93418853        25389.313     1.000
                                                     -1.663     0.000

   3   3p3/2 -3/2  -2  14      -2.01898651        -3599.945    -1.000
   3   3p3/2 -1/2  -2   4      -2.01814190        -1242.937    -0.297
   3   3p1/2 -1/2   1   5      -2.07880348        -6279.799     0.297
   3   3p3/2  1/2  -2   4      -2.01732024         1161.650     0.368
   3   3p1/2  1/2   1   4      -2.07962758         6361.464    -0.368
   3   3p3/2  3/2  -2   3      -2.01651975         3599.559     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.786
                                      (S)             3.807
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000749

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20517301     -2312159.023    -0.990
   4   1s1/2  1/2  -1   2    -430.20515838      2312159.288     0.990
                                                      0.265    -0.000

   4   2s1/2 -1/2  -1   7     -48.05156721      -209104.244    -0.998
   4   2s1/2  1/2  -1   3     -48.05006429       209112.576     0.998
                                                      8.332    -0.000

   4   2p3/2 -3/2  -2   9     -40.10599635       -35185.665    -0.998
   4   2p3/2 -1/2  -2   3     -40.10560254       -11747.153    -0.331
   4   2p1/2 -1/2   1   5     -40.73880389       -61865.159     0.330
   4   2p3/2  1/2  -2   3     -40.10520921        11710.525     0.334
   4   2p1/2  1/2   1   3     -40.73918860        61900.360    -0.333
   4   2p3/2  3/2  -2   3     -40.10481635        35187.071     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49224521       -29942.449    -1.000
   4   3s1/2  1/2  -1   3      -4.48870478        29938.921     1.000
                                                     -3.528     0.000

   4   3p3/2 -3/2  -2  14      -2.38514559        -4285.036    -1.000
   4   3p3/2 -1/2  -2   4      -2.38396203        -1485.960    -0.292
   4   3p1/2 -1/2   1   5      -2.45959421        -7504.567     0.292
   4   3p3/2  1/2  -2   4      -2.38281454         1377.576     0.372
   4   3p1/2  1/2   1   4      -2.46074677         7613.741    -0.372
   4   3p3/2  3/2  -2   3      -2.38170001         4284.244     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.046
                                      (S)             5.069
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000420

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40865579      -345274.819    -0.997
   5   1s1/2  1/2  -1   2    -109.40866136       345274.833     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76656268       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76656632        23349.239     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.97748553        -3546.780    -1.000
   5   2p3/2 -1/2  -2   4      -3.97748673        -1182.150    -0.333
   5   2p1/2 -1/2   1   5      -4.00983874        -6010.171     0.333
   5   2p3/2  1/2  -2   3      -3.97748793         1182.371     0.333
   5   2p1/2  1/2   1   3      -4.00983753         6009.948    -0.333
   5   2p3/2  3/2  -2   2      -3.97748913         3546.783     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64557027     -1761353.716    -0.992
   6   1s1/2  1/2  -1   2    -355.64556256      1761353.761     0.992
                                                      0.044    -0.000

   6   2s1/2 -1/2  -1   8     -38.15821041      -154128.501    -0.999
   6   2s1/2  1/2  -1   3     -38.15814101       154128.848     0.999
                                                      0.347    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084526       -25845.874    -0.998
   6   2p3/2 -1/2  -2   3     -31.29082586        -8616.295    -0.333
   6   2p1/2 -1/2   1   5     -31.71379622       -45066.132     0.332
   6   2p3/2  1/2  -2   3     -31.29080646         8614.308     0.333
   6   2p1/2  1/2   1   3     -31.71381530        45068.060    -0.332
   6   2p3/2  3/2  -2   2     -31.29078707        25845.932     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38999086       -21253.820    -1.000
   6   3s1/2  1/2  -1   3      -3.38977585        21253.842     1.000
                                                      0.022    -0.000

   6   3p3/2 -3/2  -2  14      -1.65634760        -2973.879    -1.000
   6   3p3/2 -1/2  -2   4      -1.65627430         -995.113    -0.329
   6   3p1/2 -1/2   1   5      -1.70445134        -5196.131     0.329
   6   3p3/2  1/2  -2   3      -1.65620122          987.529     0.337
   6   3p1/2  1/2   1   3      -1.70452435         5203.696    -0.337
   6   3p3/2  3/2  -2   3      -1.65612836         2973.895     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.410
                                      (S)             0.413
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000265

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05290690     -2023733.275    -0.991
   7   1s1/2  1/2  -1   2    -392.05290359      2023733.348     0.991
                                                      0.073    -0.000

   7   2s1/2 -1/2  -1   7     -43.00915387      -180156.691    -0.998
   7   2s1/2  1/2  -1   3     -43.00876813       180158.827     0.998
                                                      2.136    -0.000

   7   2p3/2 -3/2  -2   9     -35.61309190       -30275.736    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299038       -10096.925    -0.332
   7   2p1/2 -1/2   1   5     -36.13317836       -53008.377     0.331
   7   2p3/2  1/2  -2   3     -35.61288890        10087.028     0.333
   7   2p1/2  1/2   1   3     -36.13327773        53017.909    -0.332
   7   2p3/2  3/2  -2   3     -35.61278746        30276.096     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95263695       -25412.433    -1.000
   7   3s1/2  1/2  -1   3      -3.95162967        25411.744     1.000
                                                     -0.689     0.000

   7   3p3/2 -3/2  -2  14      -2.03388806        -3605.163    -1.000
   7   3p3/2 -1/2  -2   4      -2.03355519        -1218.340    -0.319
   7   3p1/2 -1/2   1   5      -2.09478226        -6315.366     0.319
   7   3p3/2  1/2  -2   3      -2.03322591         1185.814     0.347
   7   3p1/2  1/2   1   3      -2.09511249         6348.040    -0.347
   7   3p3/2  3/2  -2   3      -2.03290010         3605.013     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.512
                                      (S)             1.520
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000295

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21797030     -2312161.900    -0.990
   8   1s1/2  1/2  -1   2    -430.21799240      2312161.152     0.990
                                                     -0.747     0.000

   8   2s1/2 -1/2  -1   7     -48.06048915      -209122.510    -0.998
   8   2s1/2  1/2  -1   3     -48.06510540       209096.802     0.998
                                                    -25.707     0.000

   8   2p3/2 -3/2  -2   9     -40.11564299       -35188.843    -0.998
   8   2p3/2 -1/2  -2   4     -40.11684376       -11673.245    -0.338
   8   2p1/2 -1/2   1   5     -40.75164035       -61936.786     0.337
   8   2p3/2  1/2  -2   3     -40.11804900        11785.478     0.328
   8   2p1/2  1/2   1   3     -40.75046181        61828.961    -0.327
   8   2p3/2  3/2  -2   3     -40.11925873        35184.501     0.998
                                                      0.066     0.000

   8   3s1/2 -1/2  -1  11      -4.49562069       -29946.513    -1.000
   8   3s1/2  1/2  -1   3      -4.50644111        29957.744     1.000
                                                     11.231    -0.000

   8   3p3/2 -3/2  -2  13      -2.38814170        -4286.415    -1.000
   8   3p3/2 -1/2  -2   4      -2.39134015        -1295.547    -0.446
   8   3p1/2 -1/2   1   5      -2.47224440        -7702.809     0.446
   8   3p3/2  1/2  -2   4      -2.39481552         1628.439     0.204
   8   3p1/2  1/2   1   4      -2.46875285         7367.377    -0.203
   8   3p3/2  3/2  -2   3      -2.39865507         4288.956     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.157
                                      (S)           -15.223
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001025


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321159677
                  INT       -0.0321159677     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000887196
                  INT       -0.0000887196     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015567
                  INT        0.0000015567     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280949912
                  INT       -0.0280949912     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003985286
                  INT       -0.0003985286     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000518546
                  INT       -0.0000518546     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032310745
                  INT       -0.0032310745     RAT   1.0000000000
 IT   3  spin     DNS       -0.0020852253
                  INT       -0.0020852253     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000460964
                  INT        0.0000460964     RAT   1.0000000000
 IT   4  charge   DNS        0.0132759036
                  INT        0.0132759036     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022529613
                  INT       -0.0022529613     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056104
                  INT        0.0000056104     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327000366
                  INT       -0.0327000366     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001002903
                  INT       -0.0001002903     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012738
                  INT       -0.0000012738     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482350192
                  INT       -0.0482350192     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005140675
                  INT       -0.0005140675     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000097756
                  INT        0.0000097756     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395952664
                  INT       -0.0395952664     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002341199
                  INT       -0.0002341199     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000179882
                  INT       -0.0000179882     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220231825
                  INT       -0.0220231825     RAT   1.0000000000
 IT   8  spin     DNS        0.0038735203
                  INT        0.0038735203     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001873913
                  INT       -0.0001873913     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000102024
 <SCF>:     TOTDOSEF    31.3333648975  TOTDOSEFX   31.3333648975

 <CHRDNS>:  TOTNOS       9.0000102024  DQ           0.0000102024
 <CHRDNS>:  TOTDOS      31.3333648975  TOTDOSX     31.3333648975


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001020 els.
 E_F CORRECTION     -0.00000033
 NEW FERMI ENERGY    0.69874791


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0009  -0.0003  -0.00000  0.00000    -0.87 s      0.01
  p    1.6251   1.5357    0.0089  -0.0008   0.00035 -0.00001     0.00 ns     0.00
  d    1.5439   0.3249    0.0137   0.0004  -0.00108 -0.00001    -0.00 cor    0.01
  f    0.3747   0.0597    0.0029   0.0003  -0.00028  0.00000   -0.00
 sum   3.6850   2.9717    0.0265  -0.0003  -0.00101 -0.00002    -0.88 v+c   -0.87
 E_band         1.28618399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5633    0.0005  -0.0003  -0.00000  0.00000    -1.76 s      0.98
  p    2.7379   0.6657   -0.0123  -0.0006   0.00024 -0.00002    -0.02 ns    -0.01
  d   16.9941   2.6026   -0.3395  -0.0082   0.01797 -0.00018    -0.01 cor    0.97
  f    0.3877   0.0666    0.0029   0.0003  -0.00024  0.00001   -0.00
 sum  20.3004   3.8983   -0.3484  -0.0088   0.01796 -0.00020    -1.80 v+c   -0.83
 E_band         2.21299402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0006  -0.0007  -0.00000  0.00000    -3.67 s      3.81
  p    2.5594   0.7313   -0.0063  -0.0012   0.00028 -0.00002    -0.01 ns    -0.02
  d   18.2142   3.5911   -0.1644  -0.0352   0.00634  0.00053     0.27 cor    3.79
  f    0.3735   0.0634    0.0028   0.0003  -0.00025  0.00001   -0.00
 sum  21.3225   4.9917   -0.1672  -0.0368   0.00637  0.00052    -3.41 v+c    0.38
 E_band         2.86279349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1753   0.6388    0.0007  -0.0008  -0.00000  0.00000    -4.29 s      5.07
  p    2.4976   0.7718   -0.0042  -0.0013   0.00030 -0.00001     0.00 ns    -0.02
  d   17.1950   4.5998    0.1322  -0.0524  -0.01036  0.00047     0.40 cor    5.05
  f    0.3598   0.0605    0.0027   0.0003  -0.00024  0.00001   -0.00
 sum  20.2276   6.0709    0.1314  -0.0542  -0.01030  0.00047    -3.90 v+c    1.15
 E_band         3.49917635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0032   0.0002  -0.00000 -0.00000     0.83 s      0.03
  p    1.5609   1.5397    0.0096  -0.0003  -0.00011  0.00001     0.01 ns    -0.00
  d    1.9459   0.3653   -0.0078  -0.0010   0.00051 -0.00001     0.01 cor    0.03
  f    0.3527   0.0623   -0.0013  -0.0003   0.00003 -0.00000    0.00
 sum   4.0964   3.0090    0.0037  -0.0013   0.00043 -0.00001     0.85 v+c    0.88
 E_band         1.26770557 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0031  -0.0001  -0.00000  0.00000    -0.57 s      0.41
  p    2.2123   0.7197    0.0049  -0.0010  -0.00012  0.00001     0.02 ns    -0.00
  d   12.4577   2.5913    0.1415  -0.0028  -0.00501  0.00008     0.03 cor    0.41
  f    0.3845   0.0685   -0.0012  -0.0003   0.00002 -0.00000    0.00
 sum  15.2790   3.9325    0.1483  -0.0043  -0.00512  0.00009    -0.52 v+c   -0.11
 E_band         2.16565786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0031  -0.0002  -0.00000  0.00000    -1.07 s      1.52
  p    2.1078   0.7788    0.0066  -0.0012  -0.00014  0.00001     0.02 ns    -0.01
  d   17.1948   3.5856    0.2256  -0.0070  -0.00787  0.00007     0.04 cor    1.51
  f    0.3691   0.0654   -0.0012  -0.0003   0.00002 -0.00000    0.00
 sum  19.8976   5.0238    0.2341  -0.0087  -0.00799  0.00008    -1.00 v+c    0.51
 E_band         2.80912046 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0030   0.0015  -0.00000 -0.00000     8.81 s    -15.22
  p    2.0901   0.8112    0.0034   0.0015  -0.00008 -0.00001    -0.03 ns     0.07
  d   21.2002   4.6073    0.2147   0.1480   0.05547 -0.00194    -1.36 cor  -15.16
  f    0.3545   0.0625   -0.0009  -0.0003   0.00002 -0.00000    0.00
 sum  23.8760   6.1040    0.2202   0.1507   0.05542 -0.00195     7.42 v+c   -7.74
 E_band         3.45930577 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3334   9.0000             0.0075           -0.00020
 E_band         4.88608583 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971719458450657     
 <SCF>:   QEL    21.898287184943207     
 <SCF>:   QEL    22.991736225352305     
 <SCF>:   QEL    24.070946801661925     
 <SCF>:   QEL    13.008996578805940     
 <SCF>:   QEL    21.932538446603331     
 <SCF>:   QEL    23.023759596851807     
 <SCF>:   QEL    24.104041509134259     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97172  -0.02828  -0.00000    1  -0.00605   0.00424
       2   721  22  21.89829  -0.10171   0.00000    1  -0.00605   0.00424
       3   721  23  22.99174  -0.00826   0.00000    1  -0.00605   0.00424
       4   721  24  24.07095   0.07095  -0.00000    1  -0.00605   0.00424
       5   721  13  13.00900   0.00900   0.00000    2   0.00605  -0.00424
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00605  -0.00424
       7   721  23  23.02376   0.02376   0.00000    2   0.00605  -0.00424
       8   721  24  24.10404   0.10404  -0.00000    2   0.00605  -0.00424

     total energy       -3090.30107152

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  2.7995D-04     B =  1.7982D-04
     rms-error for type  2:  V =  8.6343D-04     B =  8.7918D-04
     rms-error for type  3:  V =  1.0208D-04     B =  1.0410D-03
     rms-error for type  4:  V =  1.4865D-04     B =  2.5784D-04
     rms-error for type  5:  V =  2.5241D-04     B =  1.5070D-04
     rms-error for type  6:  V =  2.1819D-04     B =  5.5239D-04
     rms-error for type  7:  V =  4.1409D-04     B =  1.8355D-03
     rms-error for type  8:  V =  4.0055D-04     B =  5.6001D-04
     iter.  37     average:  V =  8.6343D-04     B =  1.8355D-03

     execution time for last iteration        11.951 sec


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


 *******************************************************************************
  37 ERR 0.863E-03 0.184E-02 EF  0.69875 -0.00000 D  31.333 M   0.0075  -0.0002
     ETOT      -3090.30107152    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389256     2     2    core     -
          Al     1  13   2  s  1/2      -6.752242     2     4    core     -
          Al     1  13   2  p  1/2      -3.995347
          Al     1  13   2  p  3/2      -3.963021     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624821     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135804     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691611
          Ti     2  22   2  p  3/2     -31.268614     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372776     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688740
          Ti     2  22   3  p  3/2      -1.640626     6    18    core     -

          V      3  23   1  s  1/2    -392.033058     2     2    core     -
          V      3  23   2  s  1/2     -42.988729     2     4    core     -
          V      3  23   2  p  1/2     -36.113047
          V      3  23   2  p  3/2     -35.592757     6    10    core     -
          V      3  23   3  s  1/2      -3.935448     2    12    core     -
          V      3  23   3  p  1/2      -2.079193
          V      3  23   3  p  3/2      -2.017753     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205025     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050758     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738927
          Cr     4  24   2  p  3/2     -40.105338     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490473     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460134
          Cr     4  24   3  p  3/2      -2.383421     6    18    core     -

          Al     5  13   1  s  1/2    -109.408634     2     2    core     -
          Al     5  13   2  s  1/2      -6.766547     2     4    core     -
          Al     5  13   2  p  1/2      -4.009822
          Al     5  13   2  p  3/2      -3.977472     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645511     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158159     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713785
          Ti     6  22   2  p  3/2     -31.290796     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389885     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704489
          Ti     6  22   3  p  3/2      -1.656239     6    18    core     -

          V      7  23   1  s  1/2    -392.052844     2     2    core     -
          V      7  23   2  s  1/2     -43.008940     2     4    core     -
          V      7  23   2  p  1/2     -36.133202
          V      7  23   2  p  3/2     -35.612914     6    10    core     -
          V      7  23   3  s  1/2      -3.952134     2    12    core     -
          V      7  23   3  p  1/2      -2.094945
          V      7  23   3  p  3/2      -2.033395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217851     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062752     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750990
          Cr     8  24   2  p  3/2     -40.117395     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501034     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470180
          Cr     8  24   3  p  3/2      -2.393400     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38926119      -345271.797    -0.997
   1   1s1/2  1/2  -1   2    -109.38925179       345271.808     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75224744       -23338.562    -1.000
   1   2s1/2  1/2  -1   3      -6.75223670        23338.559     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96302745        -3544.226    -1.000
   1   2p3/2 -1/2  -2   3      -3.96302317        -1181.801    -0.333
   1   2p1/2 -1/2   1   5      -3.99534463        -6005.382     0.333
   1   2p3/2  1/2  -2   3      -3.96301890         1181.017     0.334
   1   2p1/2  1/2   1   3      -3.99534890         6006.165    -0.333
   1   2p3/2  3/2  -2   3      -3.96301463         3544.227     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    -355.62482341     -1761354.988    -0.992
   2   1s1/2  1/2  -1   2    -355.62481801      1761355.022     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589721      -154128.857    -0.999
   2   2s1/2  1/2  -1   3     -38.13571006       154129.859     0.999
                                                      1.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868857       -25846.228    -0.998
   2   2p3/2 -1/2  -2   3     -31.26863855        -8617.998    -0.332
   2   2p1/2 -1/2   1   5     -31.69158692       -45065.357     0.332
   2   2p3/2  1/2  -2   3     -31.26858855         8612.880     0.333
   2   2p1/2  1/2   1   3     -31.69163598        45070.304    -0.332
   2   2p3/2  3/2  -2   3     -31.26853856        25846.398     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37305130       -21225.065    -1.000
   2   3s1/2  1/2  -1   3      -3.37250045        21224.926     1.000
                                                     -0.139     0.000

   2   3p3/2 -3/2  -2  14      -1.64089861        -2967.260    -1.000
   2   3p3/2 -1/2  -2   4      -1.64071534         -998.684    -0.323
   2   3p1/2 -1/2   1   5      -1.68865025        -5178.992     0.323
   2   3p3/2  1/2  -2   3      -1.64053347          979.789     0.343
   2   3p1/2  1/2   1   3      -1.68883237         5197.917    -0.343
   2   3p3/2  3/2  -2   3      -1.64035296         2967.225     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.890
                                      (S)             0.897
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000444

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03306178     -2023732.853    -0.991
   3   1s1/2  1/2  -1   2    -392.03305492      2023732.992     0.991
                                                      0.139    -0.000

   3   2s1/2 -1/2  -1   7     -42.98919443      -180154.829    -0.998
   3   2s1/2  1/2  -1   3     -42.98826320       180159.951     0.998
                                                      5.122    -0.000

   3   2p3/2 -3/2  -2   9     -35.59312402       -30275.533    -0.998
   3   2p3/2 -1/2  -2   3     -35.59287912       -10103.944    -0.331
   3   2p1/2 -1/2   1   5     -36.11292710       -53001.731     0.331
   3   2p3/2  1/2  -2   3     -35.59263444        10080.082     0.334
   3   2p1/2  1/2   1   3     -36.11316669        53024.715    -0.333
   3   2p3/2  3/2  -2   3     -35.59238999        30276.399     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93665910       -25390.924    -1.000
   3   3s1/2  1/2  -1   3      -3.93423604        25389.320     1.000
                                                     -1.604     0.000

   3   3p3/2 -3/2  -2  14      -2.01893846        -3599.934    -1.000
   3   3p3/2 -1/2  -2   4      -2.01812718        -1241.191    -0.298
   3   3p1/2 -1/2   1   5      -2.07881696        -6281.542     0.298
   3   3p3/2  1/2  -2   4      -2.01733708         1163.035     0.367
   3   3p1/2  1/2   1   4      -2.07960941         6360.064    -0.367
   3   3p3/2  3/2  -2   3      -2.01656659         3599.561     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.638
                                      (S)             3.657
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000716

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20503236     -2312158.898    -0.990
   4   1s1/2  1/2  -1   2    -430.20501776      2312159.187     0.990
                                                      0.289    -0.000

   4   2s1/2 -1/2  -1   7     -48.05158844      -209103.604    -0.998
   4   2s1/2  1/2  -1   3     -48.04992665       209112.830     0.998
                                                      9.226    -0.000

   4   2p3/2 -3/2  -2   9     -40.10599016       -35185.548    -0.998
   4   2p3/2 -1/2  -2   3     -40.10555488       -11749.076    -0.331
   4   2p1/2 -1/2   1   5     -40.73871470       -61863.226     0.330
   4   2p3/2  1/2  -2   3     -40.10512018        11708.597     0.334
   4   2p1/2  1/2   1   3     -40.73913984        61902.125    -0.333
   4   2p3/2  3/2  -2   3     -40.10468607        35187.105     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.49242771       -29942.639    -1.000
   4   3s1/2  1/2  -1   3      -4.48851838        29938.680     1.000
                                                     -3.960     0.000

   4   3p3/2 -3/2  -2  14      -2.38532202        -4285.079    -1.000
   4   3p3/2 -1/2  -2   4      -2.38401180        -1492.357    -0.288
   4   3p1/2 -1/2   1   5      -2.45954001        -7498.109     0.288
   4   3p3/2  1/2  -2   4      -2.38274571         1372.723     0.376
   4   3p1/2  1/2   1   4      -2.46081178         7618.631    -0.376
   4   3p3/2  3/2  -2   3      -2.38151957         4284.189     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.530
                                      (S)             5.555
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000457

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40863106      -345274.783    -0.997
   5   1s1/2  1/2  -1   2    -109.40863787       345274.794     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76654469       -23349.237    -1.000
   5   2s1/2  1/2  -1   2      -6.76654981        23349.250     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97746889        -3546.782    -1.000
   5   2p3/2 -1/2  -2   3      -3.97747070        -1182.094    -0.333
   5   2p1/2 -1/2   1   5      -4.00982333        -6010.229     0.333
   5   2p3/2  1/2  -2   3      -3.97747252         1182.428     0.333
   5   2p1/2  1/2   1   3      -4.00982151         6009.894    -0.333
   5   2p3/2  3/2  -2   2      -3.97747433         3546.784     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64551471     -1761353.655    -0.992
   6   1s1/2  1/2  -1   2    -355.64550706      1761353.697     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818344      -154128.483    -0.999
   6   2s1/2  1/2  -1   2     -38.15813486       154128.715     0.999
                                                      0.232    -0.000

   6   2p3/2 -3/2  -2  10     -31.29081643       -25845.867    -0.998
   6   2p3/2 -1/2  -2   4     -31.29080253        -8616.008    -0.333
   6   2p1/2 -1/2   1   5     -31.71377801       -45066.374     0.332
   6   2p3/2  1/2  -2   3     -31.29078862         8614.583     0.333
   6   2p1/2  1/2   1   3     -31.71379172        45067.760    -0.332
   6   2p3/2  3/2  -2   2     -31.29077471        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38996133       -21253.820    -1.000
   6   3s1/2  1/2  -1   3      -3.38980823        21253.856     1.000
                                                      0.036    -0.000

   6   3p3/2 -3/2  -2  14      -1.65631809        -2973.879    -1.000
   6   3p3/2 -1/2  -2   4      -1.65626536         -994.038    -0.330
   6   3p1/2 -1/2   1   5      -1.70446269        -5197.209     0.330
   6   3p3/2  1/2  -2   3      -1.65621275          988.580     0.336
   6   3p1/2  1/2   1   3      -1.70451520         5202.646    -0.336
   6   3p3/2  3/2  -2   3      -1.65616026         2973.898     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.308
                                      (S)             0.310
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000219

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05284563     -2023733.215    -0.991
   7   1s1/2  1/2  -1   2    -392.05284258      2023733.275     0.991
                                                      0.060    -0.000

   7   2s1/2 -1/2  -1   7     -43.00908617      -180156.864    -0.998
   7   2s1/2  1/2  -1   3     -43.00879383       180158.483     0.998
                                                      1.619    -0.000

   7   2p3/2 -3/2  -2   9     -35.61302983       -30275.761    -0.998
   7   2p3/2 -1/2  -2   3     -35.61295281       -10095.723    -0.332
   7   2p1/2 -1/2   1   5     -36.13316463       -53009.496     0.331
   7   2p3/2  1/2  -2   3     -35.61287581        10088.214     0.333
   7   2p1/2  1/2   1   3     -36.13324003        53016.729    -0.332
   7   2p3/2  3/2  -2   3     -35.61279884        30276.034     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.95251686       -25412.356    -1.000
   7   3s1/2  1/2  -1   3      -3.95175196        25411.835     1.000
                                                     -0.521     0.000

   7   3p3/2 -3/2  -2  14      -2.03377023        -3605.145    -1.000
   7   3p3/2 -1/2  -2   4      -2.03351789        -1214.276    -0.322
   7   3p1/2 -1/2   1   5      -2.09482112        -6319.452     0.322
   7   3p3/2  1/2  -2   3      -2.03326762         1189.557     0.344
   7   3p1/2  1/2   1   3      -2.09507210         6344.280    -0.344
   7   3p3/2  3/2  -2   3      -2.03301936         3605.034     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.152
                                      (S)             1.158
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21783975     -2312161.770    -0.990
   8   1s1/2  1/2  -1   2    -430.21786173      2312161.043     0.990
                                                     -0.727     0.000

   8   2s1/2 -1/2  -1   7     -48.06050938      -209121.947    -0.998
   8   2s1/2  1/2  -1   3     -48.06499420       209096.978     0.998
                                                    -24.969     0.000

   8   2p3/2 -3/2  -2   9     -40.11563864       -35188.738    -0.998
   8   2p3/2 -1/2  -2   4     -40.11680543       -11674.799    -0.337
   8   2p1/2 -1/2   1   5     -40.75156680       -61935.207     0.336
   8   2p3/2  1/2  -2   3     -40.11797642        11783.843     0.328
   8   2p1/2  1/2   1   3     -40.75042173        61830.445    -0.327
   8   2p3/2  3/2  -2   3     -40.11915166        35184.521     0.998
                                                      0.064     0.000

   8   3s1/2 -1/2  -1  11      -4.49577655       -29946.701    -1.000
   8   3s1/2  1/2  -1   3      -4.50629151        29957.578     1.000
                                                     10.877    -0.000

   8   3p3/2 -3/2  -2  13      -2.38829174        -4286.457    -1.000
   8   3p3/2 -1/2  -2   4      -2.39140819        -1298.495    -0.443
   8   3p1/2 -1/2   1   5      -2.47218053        -7699.824     0.443
   8   3p3/2  1/2  -2   4      -2.39478737         1621.893     0.207
   8   3p1/2  1/2   1   4      -2.46878568         7373.967    -0.207
   8   3p3/2  3/2  -2   3      -2.39850943         4288.917     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -14.754
                                      (S)           -14.819
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000999


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321162289
                  INT       -0.0321162289     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000855407
                  INT       -0.0000855407     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015912
                  INT        0.0000015912     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280909963
                  INT       -0.0280909963     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003622372
                  INT       -0.0003622372     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000510226
                  INT       -0.0000510226     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032270078
                  INT       -0.0032270078     RAT   1.0000000000
 IT   3  spin     DNS       -0.0020478259
                  INT       -0.0020478259     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000461935
                  INT        0.0000461935     RAT   1.0000000000
 IT   4  charge   DNS        0.0132738137
                  INT        0.0132738137     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022729683
                  INT       -0.0022729683     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000037815
                  INT        0.0000037815     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326999056
                  INT       -0.0326999056     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000969846
                  INT       -0.0000969846     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000010208
                  INT       -0.0000010208     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482363467
                  INT       -0.0482363467     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004895513
                  INT       -0.0004895513     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000108021
                  INT        0.0000108021     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395959702
                  INT       -0.0395959702     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001535952
                  INT       -0.0001535952     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000205700
                  INT       -0.0000205700     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220262553
                  INT       -0.0220262553     RAT   1.0000000000
 IT   8  spin     DNS        0.0038310588
                  INT        0.0038310588     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001840156
                  INT       -0.0001840156     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000223497
 <SCF>:     TOTDOSEF    31.3331720167  TOTDOSEFX   31.3331720167

 <CHRDNS>:  TOTNOS       9.0000223497  DQ           0.0000223497
 <CHRDNS>:  TOTDOS      31.3331720167  TOTDOSX     31.3331720167


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002235 els.
 E_F CORRECTION     -0.00000071
 NEW FERMI ENERGY    0.69874720


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0008  -0.0003  -0.00000  0.00000    -0.88 s      0.01
  p    1.6251   1.5356    0.0088  -0.0007   0.00034 -0.00001     0.00 ns     0.00
  d    1.5439   0.3249    0.0139   0.0004  -0.00103 -0.00001    -0.00 cor    0.01
  f    0.3747   0.0597    0.0030   0.0004  -0.00027  0.00000   -0.00
 sum   3.6850   2.9717    0.0265  -0.0002  -0.00096 -0.00002    -0.89 v+c   -0.88
 E_band         1.28618036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5633    0.0004  -0.0003  -0.00000  0.00000    -1.65 s      0.90
  p    2.7379   0.6657   -0.0115  -0.0005   0.00021 -0.00002    -0.02 ns    -0.01
  d   16.9941   2.6026   -0.3409  -0.0076   0.01766 -0.00018    -0.02 cor    0.89
  f    0.3877   0.0666    0.0030   0.0003  -0.00023  0.00001   -0.00
 sum  20.3003   3.8983   -0.3490  -0.0081   0.01764 -0.00020    -1.69 v+c   -0.80
 E_band         2.21300423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0006  -0.0006  -0.00000  0.00000    -3.52 s      3.66
  p    2.5594   0.7313   -0.0057  -0.0011   0.00026 -0.00002    -0.01 ns    -0.02
  d   18.2138   3.5911   -0.1717  -0.0341   0.00619  0.00052     0.26 cor    3.64
  f    0.3735   0.0634    0.0029   0.0003  -0.00023  0.00001   -0.00
 sum  21.3221   4.9917   -0.1740  -0.0356   0.00622  0.00051    -3.27 v+c    0.37
 E_band         2.86280105 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0006  -0.0008  -0.00000  0.00000    -4.53 s      5.55
  p    2.4976   0.7718   -0.0036  -0.0014   0.00028 -0.00001     0.00 ns    -0.02
  d   17.1932   4.5998    0.1462  -0.0562  -0.01234  0.00051     0.43 cor    5.53
  f    0.3598   0.0605    0.0028   0.0003  -0.00022  0.00001   -0.00
 sum  20.2259   6.0709    0.1461  -0.0581  -0.01229  0.00050    -4.10 v+c    1.43
 E_band         3.49916035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0032   0.0002  -0.00000 -0.00000     0.87 s      0.02
  p    1.5609   1.5397    0.0094  -0.0002  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9459   0.3653   -0.0073  -0.0010   0.00058 -0.00001     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00004 -0.00000    0.00
 sum   4.0964   3.0090    0.0040  -0.0013   0.00050 -0.00000     0.89 v+c    0.91
 E_band         1.26770430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0031  -0.0001  -0.00000  0.00000    -0.45 s      0.31
  p    2.2122   0.7197    0.0055  -0.0010  -0.00014  0.00001     0.02 ns    -0.00
  d   12.4577   2.5913    0.1454  -0.0022  -0.00536  0.00008     0.03 cor    0.31
  f    0.3845   0.0685   -0.0011  -0.0003   0.00004 -0.00000    0.00
 sum  15.2790   3.9325    0.1528  -0.0036  -0.00547  0.00009    -0.40 v+c   -0.10
 E_band         2.16565818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0031  -0.0002  -0.00000  0.00000    -0.79 s      1.16
  p    2.1078   0.7788    0.0070  -0.0011  -0.00016  0.00001     0.02 ns    -0.01
  d   17.1951   3.5856    0.2309  -0.0042  -0.00800  0.00002     0.02 cor    1.15
  f    0.3691   0.0654   -0.0012  -0.0003   0.00004 -0.00000    0.00
 sum  19.8979   5.0238    0.2399  -0.0058  -0.00812  0.00003    -0.75 v+c    0.41
 E_band         2.80911676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0029   0.0015  -0.00000 -0.00000     8.63 s    -14.82
  p    2.0901   0.8112    0.0039   0.0014  -0.00010 -0.00001    -0.03 ns     0.06
  d   21.2016   4.6073    0.2138   0.1445   0.05360 -0.00189    -1.33 cor  -14.75
  f    0.3544   0.0625   -0.0009  -0.0003   0.00004 -0.00000    0.00
 sum  23.8774   6.1040    0.2199   0.1472   0.05354 -0.00190     7.28 v+c   -7.48
 E_band         3.45931548 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0071           -0.00019
 E_band         4.88608418 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971712884268053     
 <SCF>:   QEL    21.898304404350952     
 <SCF>:   QEL    22.991747840477409     
 <SCF>:   QEL    24.070940460444458     
 <SCF>:   QEL    13.009000495452019     
 <SCF>:   QEL    21.932544737502251     
 <SCF>:   QEL    23.023754807380939     
 <SCF>:   QEL    24.104034361886420     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97171  -0.02829  -0.00000    1  -0.00605   0.00424
       2   721  22  21.89830  -0.10170   0.00000    1  -0.00605   0.00424
       3   721  23  22.99175  -0.00825  -0.00000    1  -0.00605   0.00424
       4   721  24  24.07094   0.07094  -0.00000    1  -0.00605   0.00424
       5   721  13  13.00900   0.00900   0.00000    2   0.00605  -0.00424
       6   721  22  21.93254  -0.06746   0.00000    2   0.00605  -0.00424
       7   721  23  23.02375   0.02375  -0.00000    2   0.00605  -0.00424
       8   721  24  24.10403   0.10403  -0.00000    2   0.00605  -0.00424

     total energy       -3090.30107189

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  3.0036D-04     B =  1.3820D-04
     rms-error for type  2:  V =  7.0637D-04     B =  7.7404D-04
     rms-error for type  3:  V =  2.0005D-04     B =  9.2071D-04
     rms-error for type  4:  V =  1.3671D-04     B =  1.7110D-04
     rms-error for type  5:  V =  4.4184D-04     B =  1.3350D-04
     rms-error for type  6:  V =  1.4092D-04     B =  4.1715D-04
     rms-error for type  7:  V =  3.4587D-04     B =  1.6297D-03
     rms-error for type  8:  V =  5.4878D-04     B =  5.1713D-04
     iter.  38     average:  V =  7.0637D-04     B =  1.6297D-03

     execution time for last iteration        11.941 sec


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


 *******************************************************************************
  38 ERR 0.706E-03 0.163E-02 EF  0.69875 -0.00000 D  31.333 M   0.0071  -0.0002
     ETOT      -3090.30107189    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389224     2     2    core     -
          Al     1  13   2  s  1/2      -6.752247     2     4    core     -
          Al     1  13   2  p  1/2      -3.995350
          Al     1  13   2  p  3/2      -3.963024     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624736     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135747     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691551
          Ti     2  22   2  p  3/2     -31.268553     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372766     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688732
          Ti     2  22   3  p  3/2      -1.640618     6    18    core     -

          V      3  23   1  s  1/2    -392.033031     2     2    core     -
          V      3  23   2  s  1/2     -42.988709     2     4    core     -
          V      3  23   2  p  1/2     -36.113025
          V      3  23   2  p  3/2     -35.592736     6    10    core     -
          V      3  23   3  s  1/2      -3.935447     2    12    core     -
          V      3  23   3  p  1/2      -2.079193
          V      3  23   3  p  3/2      -2.017753     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204964     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050715     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738881
          Cr     4  24   2  p  3/2     -40.105293     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490473     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460134
          Cr     4  24   3  p  3/2      -2.383422     6    18    core     -

          Al     5  13   1  s  1/2    -109.408622     2     2    core     -
          Al     5  13   2  s  1/2      -6.766559     2     4    core     -
          Al     5  13   2  p  1/2      -4.009834
          Al     5  13   2  p  3/2      -3.977483     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645448     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158127     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713749
          Ti     6  22   2  p  3/2     -31.290760     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389884     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704488
          Ti     6  22   3  p  3/2      -1.656239     6    18    core     -

          V      7  23   1  s  1/2    -392.052808     2     2    core     -
          V      7  23   2  s  1/2     -43.008923     2     4    core     -
          V      7  23   2  p  1/2     -36.133182
          V      7  23   2  p  3/2     -35.612895     6    10    core     -
          V      7  23   3  s  1/2      -3.952137     2    12    core     -
          V      7  23   3  p  1/2      -2.094947
          V      7  23   3  p  3/2      -2.033397     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217758     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062699     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750931
          Cr     8  24   2  p  3/2     -40.117336     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501039     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470185
          Cr     8  24   3  p  3/2      -2.393405     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38922874      -345271.758    -0.997
   1   1s1/2  1/2  -1   2    -109.38922003       345271.766     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75225174       -23338.549    -1.000
   1   2s1/2  1/2  -1   3      -6.75224197        23338.544     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96302997        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96302614        -1181.759    -0.333
   1   2p1/2 -1/2   1   5      -3.99534798        -6005.414     0.333
   1   2p3/2  1/2  -2   3      -3.96302230         1181.056     0.334
   1   2p1/2  1/2   1   3      -3.99535181         6006.117    -0.333
   1   2p3/2  3/2  -2   2      -3.96301847         3544.221     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    -355.62473814     -1761354.960    -0.992
   2   1s1/2  1/2  -1   2    -355.62473368      1761354.988     0.992
                                                      0.028    -0.000

   2   2s1/2 -1/2  -1   8     -38.13582880      -154128.842    -0.999
   2   2s1/2  1/2  -1   3     -38.13566484       154129.720     0.999
                                                      0.878    -0.000

   2   2p3/2 -3/2  -2  10     -31.26861882       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.26857505        -8617.673    -0.333
   2   2p1/2 -1/2   1   5     -31.69152931       -45065.639     0.332
   2   2p3/2  1/2  -2   3     -31.26853129         8613.194     0.333
   2   2p1/2  1/2   1   3     -31.69157225        45069.969    -0.332
   2   2p3/2  3/2  -2   2     -31.26848754        25846.372     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37300666       -21224.978    -1.000
   2   3s1/2  1/2  -1   3      -3.37252596        21224.844     1.000
                                                     -0.134     0.000

   2   3p3/2 -3/2  -2  14      -1.64085615        -2967.242    -1.000
   2   3p3/2 -1/2  -2   4      -1.64069665         -997.424    -0.324
   2   3p1/2 -1/2   1   5      -1.68865403        -5180.216     0.324
   2   3p3/2  1/2  -2   3      -1.64053820          980.962     0.342
   2   3p1/2  1/2   1   3      -1.68881271         5196.708    -0.342
   2   3p3/2  3/2  -2   3      -1.64038078         2967.208     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.766
                                      (S)             0.772
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000374

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03303433     -2023732.852    -0.991
   3   1s1/2  1/2  -1   2    -392.03302827      2023732.980     0.991
                                                      0.128    -0.000

   3   2s1/2 -1/2  -1   7     -42.98914603      -180154.953    -0.998
   3   2s1/2  1/2  -1   3     -42.98827120       180159.766     0.998
                                                      4.813    -0.000

   3   2p3/2 -3/2  -2   9     -35.59308042       -30275.554    -0.998
   3   2p3/2 -1/2  -2   3     -35.59285043       -10103.214    -0.332
   3   2p1/2 -1/2   1   5     -36.11291298       -53002.424     0.331
   3   2p3/2  1/2  -2   3     -35.59262063        10080.803     0.334
   3   2p1/2  1/2   1   3     -36.11313801        53024.010    -0.333
   3   2p3/2  3/2  -2   3     -35.59239103        30276.368     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93658492       -25390.851    -1.000
   3   3s1/2  1/2  -1   3      -3.93430974        25389.340     1.000
                                                     -1.511     0.000

   3   3p3/2 -3/2  -2  14      -2.01886602        -3599.919    -1.000
   3   3p3/2 -1/2  -2   4      -2.01810561        -1238.534    -0.300
   3   3p1/2 -1/2   1   5      -2.07883885        -6284.199     0.300
   3   3p3/2  1/2  -2   4      -2.01736383         1165.168     0.365
   3   3p1/2  1/2   1   4      -2.07958285         6357.910    -0.365
   3   3p3/2  3/2  -2   3      -2.01663937         3599.566     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.411
                                      (S)             3.430
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000667

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20497131     -2312158.872    -0.990
   4   1s1/2  1/2  -1   2    -430.20495658      2312159.189     0.990
                                                      0.317    -0.000

   4   2s1/2 -1/2  -1   7     -48.05164072      -209102.996    -0.998
   4   2s1/2  1/2  -1   3     -48.04978959       209113.284     0.998
                                                     10.288    -0.000

   4   2p3/2 -3/2  -2   9     -40.10601862       -35185.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10553388       -11751.382    -0.331
   4   2p1/2 -1/2   1   5     -40.73864494       -61860.982     0.330
   4   2p3/2  1/2  -2   3     -40.10504986        11706.311     0.335
   4   2p1/2  1/2   1   3     -40.73911829        61904.291    -0.334
   4   2p3/2  3/2  -2   3     -40.10456657        35187.180     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49264800       -29942.842    -1.000
   4   3s1/2  1/2  -1   3      -4.48829870        29938.375     1.000
                                                     -4.467     0.000

   4   3p3/2 -3/2  -2  14      -2.38553565        -4285.127    -1.000
   4   3p3/2 -1/2  -2   4      -2.38407331        -1500.091    -0.283
   4   3p1/2 -1/2   1   5      -2.45947945        -7490.298     0.283
   4   3p3/2  1/2  -2   4      -2.38266581         1367.027     0.381
   4   3p1/2  1/2   1   4      -2.46089337         7624.365    -0.381
   4   3p3/2  3/2  -2   3      -2.38130742         4284.122     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.111
                                      (S)             6.138
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000500

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40861823      -345274.751    -0.997
   5   1s1/2  1/2  -1   2    -109.40862607       345274.760     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76655603       -23349.241    -1.000
   5   2s1/2  1/2  -1   2      -6.76656244        23349.253     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97747928        -3546.781    -1.000
   5   2p3/2 -1/2  -2   3      -3.97748164        -1182.044    -0.333
   5   2p1/2 -1/2   1   5      -4.00983480        -6010.277     0.333
   5   2p3/2  1/2  -2   3      -3.97748400         1182.477     0.333
   5   2p1/2  1/2   1   3      -4.00983243         6009.842    -0.333
   5   2p3/2  3/2  -2   2      -3.97748635         3546.783     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64545212     -1761353.618    -0.992
   6   1s1/2  1/2  -1   2    -355.64544455      1761353.657     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.15813811      -154128.486    -0.999
   6   2s1/2  1/2  -1   2     -38.15811596       154128.572     0.999
                                                      0.086    -0.000

   6   2p3/2 -3/2  -2  10     -31.29077027       -25845.865    -0.998
   6   2p3/2 -1/2  -2   3     -31.29076334        -8615.646    -0.333
   6   2p1/2 -1/2   1   5     -31.71374546       -45066.693     0.332
   6   2p3/2  1/2  -2   3     -31.29075641         8614.935     0.333
   6   2p1/2  1/2   1   3     -31.71375233        45067.390    -0.332
   6   2p3/2  3/2  -2   2     -31.29074948        25845.878     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38992092       -21253.779    -1.000
   6   3s1/2  1/2  -1   3      -3.38984666        21253.833     1.000
                                                      0.054    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627858        -2973.870    -1.000
   6   3p3/2 -1/2  -2   4      -1.65625204         -992.672    -0.332
   6   3p1/2 -1/2   1   5      -1.70447519        -5198.563     0.332
   6   3p3/2  1/2  -2   3      -1.65622552          989.922     0.335
   6   3p1/2  1/2   1   3      -1.70450158         5201.288    -0.335
   6   3p3/2  3/2  -2   3      -1.65619903         2973.893     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000160

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05280954     -2023733.200    -0.991
   7   1s1/2  1/2  -1   2    -392.05280668      2023733.240     0.991
                                                      0.041    -0.000

   7   2s1/2 -1/2  -1   7     -43.00899891      -180157.203    -0.998
   7   2s1/2  1/2  -1   3     -43.00884636       180158.047     0.998
                                                      0.844    -0.000

   7   2p3/2 -3/2  -2   9     -35.61295523       -30275.817    -0.998
   7   2p3/2 -1/2  -2   3     -35.61291485       -10093.932    -0.333
   7   2p1/2 -1/2   1   5     -36.13316269       -53011.200     0.332
   7   2p3/2  1/2  -2   3     -35.61287448        10089.994     0.333
   7   2p1/2  1/2   1   3     -36.13320224        53014.994    -0.332
   7   2p3/2  3/2  -2   2     -35.61283411        30275.958     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  10      -3.95233795       -25412.223    -1.000
   7   3s1/2  1/2  -1   3      -3.95193580        25411.954     1.000
                                                     -0.269     0.000

   7   3p3/2 -3/2  -2  14      -2.03359509        -3605.115    -1.000
   7   3p3/2 -1/2  -2   4      -2.03346248        -1208.277    -0.327
   7   3p1/2 -1/2   1   5      -2.09488118        -6325.477     0.327
   7   3p3/2  1/2  -2   3      -2.03333045         1195.238     0.339
   7   3p1/2  1/2   1   3      -2.09501355         6338.568    -0.339
   7   3p3/2  3/2  -2   3      -2.03319898         3605.062     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.614
                                      (S)             0.617
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000141

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21774712     -2312161.716    -0.990
   8   1s1/2  1/2  -1   2    -430.21776864      2312161.016     0.990
                                                     -0.699     0.000

   8   2s1/2 -1/2  -1   7     -48.06054237      -209121.339    -0.998
   8   2s1/2  1/2  -1   3     -48.06485489       209097.334     0.998
                                                    -24.005     0.000

   8   2p3/2 -3/2  -2   9     -40.11564722       -35188.632    -0.998
   8   2p3/2 -1/2  -2   4     -40.11676939       -11676.849    -0.337
   8   2p1/2 -1/2   1   5     -40.75148521       -61933.188     0.336
   8   2p3/2  1/2  -2   3     -40.11789544        11781.709     0.328
   8   2p1/2  1/2   1   3     -40.75038407        61832.445    -0.327
   8   2p3/2  3/2  -2   3     -40.11902543        35184.578     0.998
                                                      0.061     0.000

   8   3s1/2 -1/2  -1  11      -4.49598161       -29946.873    -1.000
   8   3s1/2  1/2  -1   3      -4.50609554        29957.297     1.000
                                                     10.423    -0.000

   8   3p3/2 -3/2  -2  13      -2.38849069        -4286.499    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149873        -1302.431    -0.440
   8   3p1/2 -1/2   1   5      -2.47209889        -7695.816     0.439
   8   3p3/2  1/2  -2   4      -2.39475133         1613.372     0.212
   8   3p1/2  1/2   1   4      -2.46883126         7382.519    -0.212
   8   3p3/2  3/2  -2   3      -2.39831988         4288.857     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -14.218
                                      (S)           -14.281
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000965


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321166112
                  INT       -0.0321166112     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000822939
                  INT       -0.0000822939     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016657
                  INT        0.0000016657     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280859468
                  INT       -0.0280859468     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003086518
                  INT       -0.0003086518     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000505415
                  INT       -0.0000505415     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032224943
                  INT       -0.0032224943     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019929481
                  INT       -0.0019929481     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000457258
                  INT        0.0000457258     RAT   1.0000000000
 IT   4  charge   DNS        0.0132708213
                  INT        0.0132708213     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022978322
                  INT       -0.0022978322     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000013680
                  INT        0.0000013680     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326998217
                  INT       -0.0326998217     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000928767
                  INT       -0.0000928767     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006841
                  INT       -0.0000006841     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482380409
                  INT       -0.0482380409     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004598338
                  INT       -0.0004598338     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000119690
                  INT        0.0000119690     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395966070
                  INT       -0.0395966070     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000471195
                  INT       -0.0000471195     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000246190
                  INT       -0.0000246190     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220298595
                  INT       -0.0220298595     RAT   1.0000000000
 IT   8  spin     DNS        0.0037618271
                  INT        0.0037618271     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001796702
                  INT       -0.0001796702     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000436348
 <SCF>:     TOTDOSEF    31.3328451520  TOTDOSEFX   31.3328451520

 <CHRDNS>:  TOTNOS       9.0000436348  DQ           0.0000436348
 <CHRDNS>:  TOTDOS      31.3328451520  TOTDOSX     31.3328451520


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004363 els.
 E_F CORRECTION     -0.00000139
 NEW FERMI ENERGY    0.69874580


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0008  -0.0003  -0.00000  0.00000    -0.90 s      0.00
  p    1.6251   1.5356    0.0084  -0.0006   0.00033 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3249    0.0141   0.0005  -0.00098 -0.00001    -0.00 cor    0.00
  f    0.3747   0.0597    0.0031   0.0004  -0.00025  0.00000   -0.01
 sum   3.6850   2.9717    0.0263  -0.0001  -0.00090 -0.00002    -0.91 v+c   -0.90
 E_band         1.28617510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0003  -0.0003  -0.00000  0.00000    -1.50 s      0.77
  p    2.7378   0.6657   -0.0109  -0.0004   0.00018 -0.00002    -0.02 ns    -0.01
  d   16.9937   2.6026   -0.3433  -0.0068   0.01722 -0.00019    -0.02 cor    0.77
  f    0.3877   0.0666    0.0030   0.0003  -0.00021  0.00001   -0.00
 sum  20.2999   3.8983   -0.3509  -0.0071   0.01720 -0.00020    -1.54 v+c   -0.78
 E_band         2.21300578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0005  -0.0006  -0.00000  0.00000    -3.32 s      3.43
  p    2.5593   0.7313   -0.0054  -0.0010   0.00023 -0.00002    -0.01 ns    -0.02
  d   18.2133   3.5911   -0.1832  -0.0325   0.00610  0.00050     0.25 cor    3.41
  f    0.3735   0.0634    0.0030   0.0003  -0.00021  0.00001   -0.00
 sum  21.3216   4.9917   -0.1852  -0.0338   0.00612  0.00048    -3.08 v+c    0.33
 E_band         2.86279969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0005  -0.0008  -0.00000  0.00000    -4.82 s      6.14
  p    2.4975   0.7718   -0.0031  -0.0014   0.00024 -0.00001     0.00 ns    -0.03
  d   17.1910   4.5998    0.1615  -0.0608  -0.01474  0.00056     0.46 cor    6.11
  f    0.3598   0.0605    0.0029   0.0003  -0.00021  0.00001   -0.00
 sum  20.2236   6.0709    0.1619  -0.0627  -0.01470  0.00055    -4.36 v+c    1.75
 E_band         3.49913857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0031   0.0003  -0.00000 -0.00000     0.89 s      0.02
  p    1.5609   1.5397    0.0091  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0069  -0.0010   0.00065 -0.00001     0.01 cor    0.02
  f    0.3527   0.0623   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum   4.0963   3.0090    0.0041  -0.0012   0.00058 -0.00000     0.91 v+c    0.93
 E_band         1.26769990 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0030  -0.0001  -0.00000  0.00000    -0.31 s      0.18
  p    2.2122   0.7197    0.0059  -0.0009  -0.00016  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1491  -0.0014  -0.00581  0.00008     0.02 cor    0.18
  f    0.3845   0.0685   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  15.2789   3.9325    0.1570  -0.0028  -0.00591  0.00009    -0.27 v+c   -0.09
 E_band         2.16565001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0031  -0.0001  -0.00000  0.00000    -0.40 s      0.62
  p    2.1078   0.7788    0.0072  -0.0009  -0.00017  0.00001     0.02 ns    -0.00
  d   17.1955   3.5856    0.2372  -0.0002  -0.00810 -0.00005    -0.01 cor    0.61
  f    0.3691   0.0654   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.8982   5.0237    0.2463  -0.0016  -0.00822 -0.00004    -0.39 v+c    0.22
 E_band         2.80910930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0029   0.0014  -0.00000 -0.00000     8.38 s    -14.28
  p    2.0901   0.8112    0.0043   0.0014  -0.00012 -0.00001    -0.03 ns     0.06
  d   21.2035   4.6074    0.2121   0.1398   0.05108 -0.00183    -1.29 cor  -14.22
  f    0.3544   0.0625   -0.0008  -0.0003   0.00006 -0.00000    0.00
 sum  23.8792   6.1041    0.2185   0.1424   0.05101 -0.00184     7.07 v+c   -7.15
 E_band         3.45934040 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3328   9.0000             0.0068           -0.00019
 E_band         4.88607632 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971706519732850     
 <SCF>:   QEL    21.898317004822594     
 <SCF>:   QEL    22.991749736313288     
 <SCF>:   QEL    24.070935451959567     
 <SCF>:   QEL    13.008998536022332     
 <SCF>:   QEL    21.932543067034135     
 <SCF>:   QEL    23.023746515846202     
 <SCF>:   QEL    24.104056468095820     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97171  -0.02829  -0.00000    1  -0.00605   0.00424
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00605   0.00424
       3   721  23  22.99175  -0.00825   0.00000    1  -0.00605   0.00424
       4   721  24  24.07094   0.07094  -0.00000    1  -0.00605   0.00424
       5   721  13  13.00900   0.00900   0.00000    2   0.00605  -0.00424
       6   721  22  21.93254  -0.06746   0.00000    2   0.00605  -0.00424
       7   721  23  23.02375   0.02375   0.00000    2   0.00605  -0.00424
       8   721  24  24.10406   0.10406   0.00000    2   0.00605  -0.00424

     total energy       -3090.30107230

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  2.9940D-04     B =  8.8745D-05
     rms-error for type  2:  V =  4.6582D-04     B =  5.9143D-04
     rms-error for type  3:  V =  2.3654D-04     B =  7.1937D-04
     rms-error for type  4:  V =  1.7918D-04     B =  1.4035D-04
     rms-error for type  5:  V =  4.7442D-04     B =  1.0630D-04
     rms-error for type  6:  V =  1.3544D-04     B =  2.2615D-04
     rms-error for type  7:  V =  2.0840D-04     B =  1.2935D-03
     rms-error for type  8:  V =  3.5714D-04     B =  4.6830D-04
     iter.  39     average:  V =  4.7442D-04     B =  1.2935D-03

     execution time for last iteration        11.933 sec


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


 *******************************************************************************
  39 ERR 0.474E-03 0.129E-02 EF  0.69875 -0.00000 D  31.333 M   0.0068  -0.0002
     ETOT      -3090.30107230    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389186     2     2    core     -
          Al     1  13   2  s  1/2      -6.752266     2     4    core     -
          Al     1  13   2  p  1/2      -3.995365
          Al     1  13   2  p  3/2      -3.963040     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624681     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135670     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691475
          Ti     2  22   2  p  3/2     -31.268478     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372744     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688714
          Ti     2  22   3  p  3/2      -1.640601     6    18    core     -

          V      3  23   1  s  1/2    -392.033127     2     2    core     -
          V      3  23   2  s  1/2     -42.988731     2     4    core     -
          V      3  23   2  p  1/2     -36.113056
          V      3  23   2  p  3/2     -35.592766     6    10    core     -
          V      3  23   3  s  1/2      -3.935447     2    12    core     -
          V      3  23   3  p  1/2      -2.079193
          V      3  23   3  p  3/2      -2.017753     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205094     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050732     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738911
          Cr     4  24   2  p  3/2     -40.105321     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490475     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460137
          Cr     4  24   3  p  3/2      -2.383424     6    18    core     -

          Al     5  13   1  s  1/2    -109.408629     2     2    core     -
          Al     5  13   2  s  1/2      -6.766605     2     4    core     -
          Al     5  13   2  p  1/2      -4.009877
          Al     5  13   2  p  3/2      -3.977526     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645400     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158080     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713701
          Ti     6  22   2  p  3/2     -31.290712     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389877     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704484
          Ti     6  22   3  p  3/2      -1.656234     6    18    core     -

          V      7  23   1  s  1/2    -392.052840     2     2    core     -
          V      7  23   2  s  1/2     -43.008923     2     4    core     -
          V      7  23   2  p  1/2     -36.133186
          V      7  23   2  p  3/2     -35.612898     6    10    core     -
          V      7  23   3  s  1/2      -3.952139     2    12    core     -
          V      7  23   3  p  1/2      -2.094949
          V      7  23   3  p  3/2      -2.033399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217783     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062662     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750900
          Cr     8  24   2  p  3/2     -40.117305     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501042     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470189
          Cr     8  24   3  p  3/2      -2.393410     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38919060      -345271.724    -0.997
   1   1s1/2  1/2  -1   2    -109.38918169       345271.728     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75227123       -23338.518    -1.000
   1   2s1/2  1/2  -1   3      -6.75226147        23338.512     1.000
                                                     -0.006     0.000

   1   2p3/2 -3/2  -2  18      -3.96304517        -3544.212    -1.000
   1   2p3/2 -1/2  -2   3      -3.96304141        -1181.749    -0.333
   1   2p1/2 -1/2   1   5      -3.99536322        -6005.405     0.333
   1   2p3/2  1/2  -2   3      -3.96303764         1181.059     0.334
   1   2p1/2  1/2   1   3      -3.99536698         6006.095    -0.333
   1   2p3/2  3/2  -2   2      -3.96303388         3544.212     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    -355.62468211     -1761355.015    -0.992
   2   1s1/2  1/2  -1   2    -355.62467910      1761355.032     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13573437      -154128.929    -0.999
   2   2s1/2  1/2  -1   3     -38.13560570       154129.620     0.999
                                                      0.690    -0.000

   2   2p3/2 -3/2  -2  10     -31.26852893       -25846.241    -0.998
   2   2p3/2 -1/2  -2   3     -31.26849468        -8617.187    -0.333
   2   2p1/2 -1/2   1   5     -31.69145843       -45066.116     0.332
   2   2p3/2  1/2  -2   3     -31.26846044         8613.681     0.333
   2   2p1/2  1/2   1   3     -31.69149202        45069.502    -0.332
   2   2p3/2  3/2  -2   2     -31.26842620        25846.359     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37293034       -21224.810    -1.000
   2   3s1/2  1/2  -1   3      -3.37255674        21224.684     1.000
                                                     -0.126     0.000

   2   3p3/2 -3/2  -2  14      -1.64078474        -2967.208    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066144         -995.507    -0.326
   2   3p1/2 -1/2   1   5      -1.68865320        -5182.063     0.326
   2   3p3/2  1/2  -2   3      -1.64053876          982.762     0.340
   2   3p1/2  1/2   1   3      -1.68877610         5194.839    -0.340
   2   3p3/2  3/2  -2   3      -1.64041671         2967.175     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.576
                                      (S)             0.581
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000264

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03312983     -2023732.976    -0.991
   3   1s1/2  1/2  -1   2    -392.03312480      2023733.086     0.991
                                                      0.110    -0.000

   3   2s1/2 -1/2  -1   7     -42.98912292      -180155.328    -0.998
   3   2s1/2  1/2  -1   3     -42.98833866       180159.642     0.998
                                                      4.314    -0.000

   3   2p3/2 -3/2  -2   9     -35.59307456       -30275.626    -0.998
   3   2p3/2 -1/2  -2   3     -35.59286847       -10102.056    -0.332
   3   2p1/2 -1/2   1   5     -36.11295516       -53003.602     0.331
   3   2p3/2  1/2  -2   3     -35.59266254        10081.973     0.334
   3   2p1/2  1/2   1   3     -36.11315681        53022.946    -0.333
   3   2p3/2  3/2  -2   3     -35.59245677        30276.356     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93646618       -25390.770    -1.000
   3   3s1/2  1/2  -1   3      -3.93442840        25389.411     1.000
                                                     -1.359     0.000

   3   3p3/2 -3/2  -2  14      -2.01874996        -3599.902    -1.000
   3   3p3/2 -1/2  -2   4      -2.01807085        -1234.308    -0.304
   3   3p1/2 -1/2   1   5      -2.07887459        -6288.440     0.304
   3   3p3/2  1/2  -2   4      -2.01740661         1168.625     0.362
   3   3p1/2  1/2   1   4      -2.07954084         6354.435    -0.361
   3   3p3/2  3/2  -2   3      -2.01675631         3599.582     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.049
                                      (S)             3.065
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000588

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20510182     -2312159.047    -0.990
   4   1s1/2  1/2  -1   2    -430.20508683      2312159.390     0.990
                                                      0.343    -0.000

   4   2s1/2 -1/2  -1   7     -48.05175024      -209102.659    -0.998
   4   2s1/2  1/2  -1   3     -48.04971414       209113.984     0.998
                                                     11.325    -0.000

   4   2p3/2 -3/2  -2   9     -40.10611968       -35185.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10558660       -11753.657    -0.330
   4   2p1/2 -1/2   1   5     -40.73865127       -61858.892     0.329
   4   2p3/2  1/2  -2   3     -40.10505440        11704.098     0.335
   4   2p1/2  1/2   1   3     -40.73917173        61906.511    -0.334
   4   2p3/2  3/2  -2   3     -40.10452306        35187.314     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49286447       -29943.056    -1.000
   4   3s1/2  1/2  -1   3      -4.48808623        29938.090     1.000
                                                     -4.966     0.000

   4   3p3/2 -3/2  -2  14      -2.38574586        -4285.179    -1.000
   4   3p3/2 -1/2  -2   4      -2.38413423        -1507.735    -0.278
   4   3p1/2 -1/2   1   5      -2.45942367        -7482.586     0.278
   4   3p3/2  1/2  -2   4      -2.38258908         1361.578     0.385
   4   3p1/2  1/2   1   4      -2.46097596         7629.861    -0.385
   4   3p3/2  3/2  -2   3      -2.38110281         4284.060     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.671
                                      (S)             6.702
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000540

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40862531      -345274.727    -0.997
   5   1s1/2  1/2  -1   2    -109.40863331       345274.734     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76660209       -23349.241    -1.000
   5   2s1/2  1/2  -1   2      -6.76660887        23349.252     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97752213        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97752467        -1182.026    -0.333
   5   2p1/2 -1/2   1   5      -4.00987799        -6010.290     0.333
   5   2p3/2  1/2  -2   3      -3.97752722         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.00987544         6009.822    -0.333
   5   2p3/2  3/2  -2   2      -3.97752976         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64540375     -1761353.635    -0.992
   6   1s1/2  1/2  -1   2    -355.64539630      1761353.668     0.992
                                                      0.033    -0.000

   6   2s1/2 -1/2  -1   8     -38.15807462      -154128.543    -0.999
   6   2s1/2  1/2  -1   2     -38.15808574       154128.445     0.999
                                                     -0.098     0.000

   6   2p3/2 -3/2  -2  10     -31.29070917       -25845.875    -0.998
   6   2p3/2 -1/2  -2   3     -31.29071104        -8615.194    -0.333
   6   2p1/2 -1/2   1   5     -31.71370178       -45067.118     0.332
   6   2p3/2  1/2  -2   3     -31.29071290         8615.384     0.333
   6   2p1/2  1/2   1   3     -31.71370002        45066.946    -0.332
   6   2p3/2  3/2  -2   2     -31.29071477        25845.857     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38986470       -21253.686    -1.000
   6   3s1/2  1/2  -1   3      -3.38989019        21253.760     1.000
                                                      0.075    -0.000

   6   3p3/2 -3/2  -2  14      -1.65622465        -2973.852    -1.000
   6   3p3/2 -1/2  -2   3      -1.65623119         -990.947    -0.334
   6   3p1/2 -1/2   1   5      -1.70448711        -5200.256     0.333
   6   3p3/2  1/2  -2   3      -1.65623774          991.630     0.333
   6   3p1/2  1/2   1   3      -1.70448040         5199.545    -0.333
   6   3p3/2  3/2  -2   3      -1.65624429         2973.880     1.000
                                                     -0.001     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:  0.00000081

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05284108     -2023733.272    -0.991
   7   1s1/2  1/2  -1   2    -392.05283818      2023733.283     0.991
                                                      0.011    -0.000

   7   2s1/2 -1/2  -1   7     -43.00889104      -180157.843    -0.998
   7   2s1/2  1/2  -1   2     -43.00895425       180157.489     0.998
                                                     -0.354     0.000

   7   2p3/2 -3/2  -2   9     -35.61287342       -30275.929    -0.998
   7   2p3/2 -1/2  -2   4     -35.61288954       -10091.181    -0.333
   7   2p1/2 -1/2   1   5     -36.13319348       -53013.872     0.332
   7   2p3/2  1/2  -2   2     -35.61290566        10092.752     0.333
   7   2p1/2  1/2   1   2     -36.13317773        53012.362    -0.332
   7   2p3/2  3/2  -2   2     -35.61292178        30275.868     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95206028       -25412.015    -1.000
   7   3s1/2  1/2  -1   3      -3.95221800        25412.141     1.000
                                                      0.127    -0.000

   7   3p3/2 -3/2  -2  14      -2.03332360        -3605.068    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337395        -1199.214    -0.335
   7   3p1/2 -1/2   1   5      -2.09497441        -6334.583     0.335
   7   3p3/2  1/2  -2   3      -2.03342438         1204.196     0.331
   7   3p1/2  1/2   1   3      -2.09492374         6329.563    -0.331
   7   3p3/2  3/2  -2   3      -2.03347489         3605.107     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.215
                                      (S)            -0.217
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21777305     -2312161.820    -0.990
   8   1s1/2  1/2  -1   2    -430.21779364      2312161.154     0.990
                                                     -0.666     0.000

   8   2s1/2 -1/2  -1   7     -48.06061041      -209120.811    -0.998
   8   2s1/2  1/2  -1   3     -48.06471455       209097.969     0.998
                                                    -22.842     0.000

   8   2p3/2 -3/2  -2   9     -40.11569787       -35188.553    -0.998
   8   2p3/2 -1/2  -2   4     -40.11676602       -11679.349    -0.337
   8   2p1/2 -1/2   1   5     -40.75142773       -61930.828     0.336
   8   2p3/2  1/2  -2   3     -40.11783769        11779.144     0.328
   8   2p1/2  1/2   1   3     -40.75037977        61834.950    -0.327
   8   2p3/2  3/2  -2   3     -40.11891293        35184.695     0.998
                                                      0.058     0.000

   8   3s1/2 -1/2  -1  11      -4.49622748       -29947.034    -1.000
   8   3s1/2  1/2  -1   3      -4.50585645        29956.915     1.000
                                                      9.881    -0.000

   8   3p3/2 -3/2  -2  13      -2.38873066        -4286.541    -1.000
   8   3p3/2 -1/2  -2   4      -2.39160656        -1307.292    -0.435
   8   3p1/2 -1/2   1   5      -2.47200033        -7690.852     0.435
   8   3p3/2  1/2  -2   4      -2.39470575         1603.188     0.218
   8   3p1/2  1/2   1   4      -2.46888689         7392.722    -0.218
   8   3p3/2  3/2  -2   3      -2.39808992         4288.775     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.568
                                      (S)           -13.627
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000924


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321167302
                  INT       -0.0321167302     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000810240
                  INT       -0.0000810240     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018394
                  INT        0.0000018394     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280821979
                  INT       -0.0280821979     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002256578
                  INT       -0.0002256578     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000516908
                  INT       -0.0000516908     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032188546
                  INT       -0.0032188546     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019109054
                  INT       -0.0019109054     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000435826
                  INT        0.0000435826     RAT   1.0000000000
 IT   4  charge   DNS        0.0132687558
                  INT        0.0132687558     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023272746
                  INT       -0.0023272746     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000015560
                  INT       -0.0000015560     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326997046
                  INT       -0.0326997046     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000885427
                  INT       -0.0000885427     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002581
                  INT       -0.0000002581     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482392853
                  INT       -0.0482392853     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004297134
                  INT       -0.0004297134     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000128708
                  INT        0.0000128708     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395957989
                  INT       -0.0395957989     RAT   1.0000000000
 IT   7  spin     DNS        0.0000840941
                  INT        0.0000840941     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000312839
                  INT       -0.0000312839     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220333572
                  INT       -0.0220333572     RAT   1.0000000000
 IT   8  spin     DNS        0.0036434855
                  INT        0.0036434855     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001747044
                  INT       -0.0001747044     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000126407
 <SCF>:     TOTDOSEF    31.3331025963  TOTDOSEFX   31.3331025963

 <CHRDNS>:  TOTNOS       9.0000126407  DQ           0.0000126407
 <CHRDNS>:  TOTDOS      31.3331025963  TOTDOSX     31.3331025963


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001264 els.
 E_F CORRECTION     -0.00000040
 NEW FERMI ENERGY    0.69874540


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -0.96 s     -0.00
  p    1.6251   1.5356    0.0073  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3249    0.0142   0.0005  -0.00092 -0.00001    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0032   0.0004  -0.00023  0.00000   -0.01
 sum   3.6850   2.9717    0.0253   0.0000  -0.00083 -0.00001    -0.97 v+c   -0.97
 E_band         1.28617257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.31 s      0.58
  p    2.7378   0.6657   -0.0113  -0.0003   0.00014 -0.00002    -0.03 ns    -0.00
  d   16.9930   2.6026   -0.3479  -0.0055   0.01663 -0.00020    -0.03 cor    0.58
  f    0.3878   0.0666    0.0031   0.0004  -0.00018  0.00001   -0.00
 sum  20.2991   3.8983   -0.3560  -0.0057   0.01659 -0.00022    -1.37 v+c   -0.79
 E_band         2.21300667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0003  -0.0005  -0.00000  0.00000    -3.05 s      3.07
  p    2.5593   0.7313   -0.0061  -0.0008   0.00020 -0.00002    -0.01 ns    -0.02
  d   18.2133   3.5911   -0.2026  -0.0300   0.00631  0.00045     0.23 cor    3.05
  f    0.3735   0.0634    0.0030   0.0003  -0.00019  0.00001   -0.00
 sum  21.3217   4.9917   -0.2054  -0.0311   0.00631  0.00044    -2.84 v+c    0.21
 E_band         2.86279573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0004  -0.0009  -0.00000  0.00000    -5.14 s      6.70
  p    2.4975   0.7718   -0.0036  -0.0013   0.00021 -0.00001     0.00 ns    -0.03
  d   17.1890   4.5998    0.1717  -0.0654  -0.01714  0.00060     0.50 cor    6.67
  f    0.3599   0.0605    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  20.2216   6.0709    0.1714  -0.0673  -0.01712  0.00059    -4.64 v+c    2.03
 E_band         3.49911629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0030   0.0003  -0.00000 -0.00000     0.88 s      0.02
  p    1.5609   1.5397    0.0082  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0066  -0.0009   0.00071 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0012  -0.0003   0.00008 -0.00000    0.00
 sum   4.0963   3.0090    0.0034  -0.0011   0.00063  0.00000     0.90 v+c    0.92
 E_band         1.26769979 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0029  -0.0001  -0.00000  0.00000    -0.17 s      0.01
  p    2.2123   0.7197    0.0055  -0.0008  -0.00018  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1503  -0.0006  -0.00630  0.00008     0.02 cor    0.01
  f    0.3845   0.0685   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  15.2789   3.9325    0.1577  -0.0018  -0.00640  0.00008    -0.13 v+c   -0.12
 E_band         2.16564814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5940    0.0030  -0.0000  -0.00000 -0.00000     0.15 s     -0.22
  p    2.1078   0.7788    0.0065  -0.0007  -0.00019  0.00001     0.01 ns     0.00
  d   17.1961   3.5856    0.2430   0.0057  -0.00804 -0.00016    -0.06 cor   -0.22
  f    0.3690   0.0654   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  19.8989   5.0237    0.2514   0.0046  -0.00815 -0.00015     0.10 v+c   -0.11
 E_band         2.80910505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0028   0.0014  -0.00000 -0.00000     8.03 s    -13.63
  p    2.0901   0.8112    0.0040   0.0014  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2062   4.6074    0.2084   0.1338   0.04788 -0.00176    -1.23 cor  -13.57
  f    0.3544   0.0625   -0.0009  -0.0003   0.00008 -0.00000    0.00
 sum  23.8820   6.1041    0.2143   0.1363   0.04781 -0.00177     6.77 v+c   -6.80
 E_band         3.45937894 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3331   9.0000             0.0071           -0.00020
 E_band         4.88607572 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971698319850717     
 <SCF>:   QEL    21.898334128849875     
 <SCF>:   QEL    22.991740780882523     
 <SCF>:   QEL    24.070920745623834     
 <SCF>:   QEL    13.009000063922016     
 <SCF>:   QEL    21.932549851400321     
 <SCF>:   QEL    23.023731529574352     
 <SCF>:   QEL    24.104093291828292     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830   0.00000    1  -0.00606   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00606   0.00425
       3   721  23  22.99174  -0.00826  -0.00000    1  -0.00606   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00606   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00606  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00606  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00606  -0.00425
       8   721  24  24.10409   0.10409  -0.00000    2   0.00606  -0.00425

     total energy       -3090.30107262

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  2.6075D-04     B =  7.5185D-05
     rms-error for type  2:  V =  1.8594D-04     B =  2.6453D-04
     rms-error for type  3:  V =  1.9934D-04     B =  3.6353D-04
     rms-error for type  4:  V =  2.3849D-04     B =  1.8087D-04
     rms-error for type  5:  V =  3.9406D-04     B =  6.8701D-05
     rms-error for type  6:  V =  8.2628D-05     B =  1.2011D-04
     rms-error for type  7:  V =  1.4747D-04     B =  7.1208D-04
     rms-error for type  8:  V =  9.4928D-05     B =  4.6561D-04
     iter.  40     average:  V =  3.9406D-04     B =  7.1208D-04

     execution time for last iteration        11.937 sec


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


 *******************************************************************************
  40 ERR 0.394E-03 0.712E-03 EF  0.69875 -0.00000 D  31.333 M   0.0071  -0.0002
     ETOT      -3090.30107262    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389186     2     2    core     -
          Al     1  13   2  s  1/2      -6.752279     2     4    core     -
          Al     1  13   2  p  1/2      -3.995376
          Al     1  13   2  p  3/2      -3.963051     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624703     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135663     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691471
          Ti     2  22   2  p  3/2     -31.268474     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372738     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688710
          Ti     2  22   3  p  3/2      -1.640597     6    18    core     -

          V      3  23   1  s  1/2    -392.033195     2     2    core     -
          V      3  23   2  s  1/2     -42.988754     2     4    core     -
          V      3  23   2  p  1/2     -36.113084
          V      3  23   2  p  3/2     -35.592794     6    10    core     -
          V      3  23   3  s  1/2      -3.935448     2    12    core     -
          V      3  23   3  p  1/2      -2.079194
          V      3  23   3  p  3/2      -2.017754     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205199     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050763     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738950
          Cr     4  24   2  p  3/2     -40.105360     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490477     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460139
          Cr     4  24   3  p  3/2      -2.383426     6    18    core     -

          Al     5  13   1  s  1/2    -109.408641     2     2    core     -
          Al     5  13   2  s  1/2      -6.766629     2     4    core     -
          Al     5  13   2  p  1/2      -4.009898
          Al     5  13   2  p  3/2      -3.977547     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645409     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158073     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713695
          Ti     6  22   2  p  3/2     -31.290706     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389875     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704482
          Ti     6  22   3  p  3/2      -1.656233     6    18    core     -

          V      7  23   1  s  1/2    -392.052875     2     2    core     -
          V      7  23   2  s  1/2     -43.008931     2     4    core     -
          V      7  23   2  p  1/2     -36.133197
          V      7  23   2  p  3/2     -35.612909     6    10    core     -
          V      7  23   3  s  1/2      -3.952140     2    12    core     -
          V      7  23   3  p  1/2      -2.094950
          V      7  23   3  p  3/2      -2.033400     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217853     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062674     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750918
          Cr     8  24   2  p  3/2     -40.117323     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501044     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470192
          Cr     8  24   3  p  3/2      -2.393413     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38919047      -345271.729    -0.997
   1   1s1/2  1/2  -1   2    -109.38918129       345271.733     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75228433       -23338.508    -1.000
   1   2s1/2  1/2  -1   3      -6.75227431        23338.502     1.000
                                                     -0.006     0.000

   1   2p3/2 -3/2  -2  18      -3.96305653        -3544.209    -1.000
   1   2p3/2 -1/2  -2   3      -3.96305268        -1181.756    -0.333
   1   2p1/2 -1/2   1   5      -3.99537438        -6005.392     0.333
   1   2p3/2  1/2  -2   3      -3.96304883         1181.050     0.334
   1   2p1/2  1/2   1   3      -3.99537823         6006.098    -0.333
   1   2p3/2  3/2  -2   2      -3.96304498         3544.209     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (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    -355.62470456     -1761355.065    -0.992
   2   1s1/2  1/2  -1   2    -355.62470198      1761355.078     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.13572260      -154128.999    -0.999
   2   2s1/2  1/2  -1   3     -38.13560393       154129.637     0.999
                                                      0.637    -0.000

   2   2p3/2 -3/2  -2  10     -31.26852095       -25846.257    -0.998
   2   2p3/2 -1/2  -2   3     -31.26848940        -8617.052    -0.333
   2   2p1/2 -1/2   1   5     -31.69145603       -45066.269     0.332
   2   2p3/2  1/2  -2   3     -31.26845786         8613.823     0.333
   2   2p1/2  1/2   1   3     -31.69148697        45069.388    -0.332
   2   2p3/2  3/2  -2   2     -31.26842633        25846.365     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37290966       -21224.770    -1.000
   2   3s1/2  1/2  -1   3      -3.37256643        21224.646     1.000
                                                     -0.124     0.000

   2   3p3/2 -3/2  -2  14      -1.64076535        -2967.200    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065230         -994.966    -0.327
   2   3p1/2 -1/2   1   5      -1.68865389        -5182.588     0.327
   2   3p3/2  1/2  -2   3      -1.64053978          983.276     0.339
   2   3p1/2  1/2   1   3      -1.68876663         5194.310    -0.339
   2   3p3/2  3/2  -2   3      -1.64042778         2967.167     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.522
                                      (S)             0.526
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000233

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03319779     -2023733.048    -0.991
   3   1s1/2  1/2  -1   2    -392.03319304      2023733.153     0.991
                                                      0.105    -0.000

   3   2s1/2 -1/2  -1   7     -42.98913295      -180155.487    -0.998
   3   2s1/2  1/2  -1   3     -42.98837539       180159.654     0.998
                                                      4.167    -0.000

   3   2p3/2 -3/2  -2   9     -35.59309226       -30275.658    -0.998
   3   2p3/2 -1/2  -2   3     -35.59289321       -10101.719    -0.332
   3   2p1/2 -1/2   1   5     -36.11298722       -53003.968     0.331
   3   2p3/2  1/2  -2   3     -35.59269431        10082.321     0.334
   3   2p1/2  1/2   1   3     -36.11318198        53022.652    -0.333
   3   2p3/2  3/2  -2   3     -35.59249556        30276.363     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93643217       -25390.756    -1.000
   3   3s1/2  1/2  -1   3      -3.93446432        25389.443     1.000
                                                     -1.313     0.000

   3   3p3/2 -3/2  -2  14      -2.01871666        -3599.899    -1.000
   3   3p3/2 -1/2  -2   4      -2.01806141        -1233.072    -0.305
   3   3p1/2 -1/2   1   5      -2.07888611        -6289.685     0.305
   3   3p3/2  1/2  -2   4      -2.01742000         1169.652     0.361
   3   3p1/2  1/2   1   4      -2.07952946         6353.407    -0.360
   3   3p3/2  3/2  -2   3      -2.01679162         3599.589     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.942
                                      (S)             2.958
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000565

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20520628     -2312159.157    -0.990
   4   1s1/2  1/2  -1   2    -430.20519117      2312159.506     0.990
                                                      0.349    -0.000

   4   2s1/2 -1/2  -1   7     -48.05180176      -209102.685    -0.998
   4   2s1/2  1/2  -1   3     -48.04972344       209114.245     0.998
                                                     11.560    -0.000

   4   2p3/2 -3/2  -2   9     -40.10617487       -35185.416    -0.998
   4   2p3/2 -1/2  -2   3     -40.10563075       -11754.185    -0.330
   4   2p1/2 -1/2   1   5     -40.73868529       -61858.455     0.329
   4   2p3/2  1/2  -2   3     -40.10508754        11703.601     0.335
   4   2p1/2  1/2   1   3     -40.73921652        61907.058    -0.334
   4   2p3/2  3/2  -2   3     -40.10454524        35187.367     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49291545       -29943.109    -1.000
   4   3s1/2  1/2  -1   3      -4.48803887        29938.035     1.000
                                                     -5.074     0.000

   4   3p3/2 -3/2  -2  14      -2.38579561        -4285.192    -1.000
   4   3p3/2 -1/2  -2   4      -2.38414955        -1509.506    -0.277
   4   3p1/2 -1/2   1   5      -2.45941253        -7480.803     0.276
   4   3p3/2  1/2  -2   4      -2.38257280         1360.340     0.386
   4   3p1/2  1/2   1   4      -2.46099657         7631.112    -0.386
   4   3p3/2  3/2  -2   3      -2.38105730         4284.048     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.804
                                      (S)             6.835
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000550

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40863732      -345274.733    -0.997
   5   1s1/2  1/2  -1   2    -109.40864513       345274.739     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76662523       -23349.236    -1.000
   5   2s1/2  1/2  -1   2      -6.76663185        23349.247     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97754359        -3546.778    -1.000
   5   2p3/2 -1/2  -2   3      -3.97754608        -1182.031    -0.333
   5   2p1/2 -1/2   1   5      -4.00989932        -6010.283     0.333
   5   2p3/2  1/2  -2   3      -3.97754857         1182.488     0.333
   5   2p1/2  1/2   1   3      -4.00989683         6009.825    -0.333
   5   2p3/2  3/2  -2   2      -3.97755106         3546.779     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64541314     -1761353.668    -0.992
   6   1s1/2  1/2  -1   2    -355.64540577      1761353.699     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.15806355      -154128.585    -0.999
   6   2s1/2  1/2  -1   2     -38.15808210       154128.446     0.999
                                                     -0.139     0.000

   6   2p3/2 -3/2  -2  10     -31.29070031       -25845.884    -0.998
   6   2p3/2 -1/2  -2   3     -31.29070415        -8615.095    -0.333
   6   2p1/2 -1/2   1   5     -31.71369695       -45067.225     0.332
   6   2p3/2  1/2  -2   2     -31.29070799         8615.486     0.333
   6   2p1/2  1/2   1   3     -31.71369326        45066.859    -0.332
   6   2p3/2  3/2  -2   2     -31.29071183        25845.859     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38985152       -21253.655    -1.000
   6   3s1/2  1/2  -1   3      -3.38989937        21253.734     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  14      -1.65621223        -2973.846    -1.000
   6   3p3/2 -1/2  -2   3      -1.65622620         -990.561    -0.334
   6   3p1/2 -1/2   1   5      -1.70448946        -5200.632     0.334
   6   3p3/2  1/2  -2   3      -1.65624017          992.015     0.332
   6   3p1/2  1/2   1   3      -1.70447532         5199.149    -0.332
   6   3p3/2  3/2  -2   3      -1.65625416         2973.875     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05287690     -2023733.324    -0.991
   7   1s1/2  1/2  -1   2    -392.05287395      2023733.326     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00886752      -180158.068    -0.998
   7   2s1/2  1/2  -1   3     -43.00899407       180157.361     0.998
                                                     -0.706     0.000

   7   2p3/2 -3/2  -2   9     -35.61285952       -30275.970    -0.998
   7   2p3/2 -1/2  -2   3     -35.61289222       -10090.376    -0.333
   7   2p1/2 -1/2   1   5     -36.13321279       -53014.670     0.332
   7   2p3/2  1/2  -2   3     -35.61292491        10093.564     0.333
   7   2p1/2  1/2   1   3     -36.13318081        53011.604    -0.332
   7   2p3/2  3/2  -2   2     -35.61295761        30275.850     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95197856       -25411.948    -1.000
   7   3s1/2  1/2  -1   3      -3.95230059        25412.192     1.000
                                                      0.244    -0.000

   7   3p3/2 -3/2  -2  14      -2.03324391        -3605.054    -1.000
   7   3p3/2 -1/2  -2   3      -2.03334753        -1196.598    -0.338
   7   3p1/2 -1/2   1   5      -2.09500214        -6337.210     0.338
   7   3p3/2  1/2  -2   3      -2.03345151         1206.869     0.329
   7   3p1/2  1/2   1   3      -2.09489776         6326.874    -0.329
   7   3p3/2  3/2  -2   3      -2.03355583         3605.119     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.458
                                      (S)            -0.461
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000043

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21784248     -2312161.908    -0.990
   8   1s1/2  1/2  -1   2    -430.21786270      2312161.252     0.990
                                                     -0.657     0.000

   8   2s1/2 -1/2  -1   7     -48.06065122      -209120.749    -0.998
   8   2s1/2  1/2  -1   3     -48.06469640       209098.235     0.998
                                                    -22.514     0.000

   8   2p3/2 -3/2  -2   9     -40.11573851       -35188.550    -0.998
   8   2p3/2 -1/2  -2   4     -40.11679135       -11680.064    -0.337
   8   2p1/2 -1/2   1   5     -40.75143814       -61930.193     0.336
   8   2p3/2  1/2  -2   3     -40.11784763        11778.425     0.328
   8   2p1/2  1/2   1   3     -40.75040524        61835.693    -0.327
   8   2p3/2  3/2  -2   3     -40.11890735        35184.747     0.998
                                                      0.058     0.000

   8   3s1/2 -1/2  -1  11      -4.49629832       -29947.074    -1.000
   8   3s1/2  1/2  -1   3      -4.50578956        29956.809     1.000
                                                      9.735    -0.000

   8   3p3/2 -3/2  -2  13      -2.38880021        -4286.552    -1.000
   8   3p3/2 -1/2  -2   4      -2.39163830        -1308.696    -0.433
   8   3p1/2 -1/2   1   5      -2.47197377        -7689.420     0.433
   8   3p3/2  1/2  -2   4      -2.39469379         1600.316     0.220
   8   3p1/2  1/2   1   4      -2.46890425         7395.600    -0.220
   8   3p3/2  3/2  -2   3      -2.39802576         4288.753     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.377
                                      (S)           -13.436
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000911


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321167722
                  INT       -0.0321167722     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000808285
                  INT       -0.0000808285     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018917
                  INT        0.0000018917     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280811453
                  INT       -0.0280811453     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002022383
                  INT       -0.0002022383     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000521028
                  INT       -0.0000521028     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032180590
                  INT       -0.0032180590     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018863209
                  INT       -0.0018863209     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000428228
                  INT        0.0000428228     RAT   1.0000000000
 IT   4  charge   DNS        0.0132682458
                  INT        0.0132682458     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023328856
                  INT       -0.0023328856     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000023587
                  INT       -0.0000023587     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996954
                  INT       -0.0326996954     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000873801
                  INT       -0.0000873801     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001434
                  INT       -0.0000001434     RAT   0.9999999999
 IT   6  charge   DNS       -0.0482395931
                  INT       -0.0482395931     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004223203
                  INT       -0.0004223203     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130815
                  INT        0.0000130815     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395955087
                  INT       -0.0395955087     RAT   1.0000000000
 IT   7  spin     DNS        0.0001200179
                  INT        0.0001200179     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000332640
                  INT       -0.0000332640     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220342955
                  INT       -0.0220342955     RAT   1.0000000000
 IT   8  spin     DNS        0.0036053801
                  INT        0.0036053801     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001732693
                  INT       -0.0001732693     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000065509
 <SCF>:     TOTDOSEF    31.3331189198  TOTDOSEFX   31.3331189198

 <CHRDNS>:  TOTNOS       9.0000065509  DQ           0.0000065509
 <CHRDNS>:  TOTDOS      31.3331189198  TOTDOSX     31.3331189198


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000655 els.
 E_F CORRECTION     -0.00000021
 NEW FERMI ENERGY    0.69874519


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -0.98 s     -0.00
  p    1.6250   1.5356    0.0070  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0142   0.0005  -0.00090 -0.00001    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0032   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0250   0.0001  -0.00081 -0.00001    -0.99 v+c   -1.00
 E_band         1.28617174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.26 s      0.53
  p    2.7378   0.6657   -0.0115  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9927   2.6026   -0.3490  -0.0052   0.01645 -0.00021    -0.03 cor    0.52
  f    0.3878   0.0666    0.0031   0.0004  -0.00018  0.00001   -0.00
 sum  20.2988   3.8983   -0.3573  -0.0053   0.01640 -0.00022    -1.32 v+c   -0.80
 E_band         2.21300636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.98 s      2.96
  p    2.5593   0.7313   -0.0064  -0.0008   0.00019 -0.00002    -0.01 ns    -0.02
  d   18.2133   3.5911   -0.2080  -0.0293   0.00638  0.00044     0.22 cor    2.94
  f    0.3735   0.0634    0.0030   0.0003  -0.00018  0.00001   -0.00
 sum  21.3216   4.9917   -0.2112  -0.0302   0.00639  0.00043    -2.77 v+c    0.17
 E_band         2.86279359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0004  -0.0009  -0.00000  0.00000    -5.21 s      6.83
  p    2.4975   0.7718   -0.0038  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1885   4.5998    0.1735  -0.0665  -0.01772  0.00061     0.51 cor    6.80
  f    0.3599   0.0605    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  20.2211   6.0709    0.1730  -0.0684  -0.01770  0.00060    -4.71 v+c    2.10
 E_band         3.49911082 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0030   0.0003  -0.00000 -0.00000     0.88 s      0.02
  p    1.5609   1.5397    0.0080  -0.0001  -0.00016  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0065  -0.0009   0.00072 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00009 -0.00000    0.00
 sum   4.0963   3.0090    0.0032  -0.0011   0.00065  0.00000     0.89 v+c    0.91
 E_band         1.26769931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0029  -0.0001  -0.00000  0.00000    -0.14 s     -0.03
  p    2.2123   0.7197    0.0054  -0.0008  -0.00018  0.00001     0.02 ns     0.00
  d   12.4576   2.5913    0.1501  -0.0004  -0.00642  0.00008     0.02 cor   -0.03
  f    0.3845   0.0685   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  15.2788   3.9325    0.1573  -0.0015  -0.00652  0.00008    -0.10 v+c   -0.13
 E_band         2.16564420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5940    0.0029   0.0000  -0.00000 -0.00000     0.30 s     -0.46
  p    2.1078   0.7788    0.0062  -0.0006  -0.00019  0.00001     0.01 ns     0.00
  d   17.1962   3.5856    0.2443   0.0074  -0.00799 -0.00019    -0.08 cor   -0.46
  f    0.3690   0.0654   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  19.8990   5.0237    0.2523   0.0064  -0.00810 -0.00019     0.24 v+c   -0.22
 E_band         2.80910185 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0028   0.0013  -0.00000 -0.00000     7.92 s    -13.44
  p    2.0901   0.8112    0.0038   0.0014  -0.00015 -0.00001    -0.03 ns     0.06
  d   21.2069   4.6074    0.2071   0.1321   0.04697 -0.00174    -1.22 cor  -13.38
  f    0.3544   0.0625   -0.0009  -0.0003   0.00008 -0.00000    0.00
 sum  23.8828   6.1041    0.2128   0.1346   0.04690 -0.00175     6.68 v+c   -6.70
 E_band         3.45939341 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3331   9.0000             0.0073           -0.00021
 E_band         4.88607436 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971696272736896     
 <SCF>:   QEL    21.898339261904940     
 <SCF>:   QEL    22.991738146338385     
 <SCF>:   QEL    24.070918708327337     
 <SCF>:   QEL    13.008999237916198     
 <SCF>:   QEL    21.932546617972047     
 <SCF>:   QEL    23.023725698341703     
 <SCF>:   QEL    24.104111687682614     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00606   0.00425
       2   721  22  21.89834  -0.10166   0.00000    1  -0.00606   0.00425
       3   721  23  22.99174  -0.00826  -0.00000    1  -0.00606   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00606   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00606  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00606  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00606  -0.00425
       8   721  24  24.10411   0.10411   0.00000    2   0.00606  -0.00425

     total energy       -3090.30107267

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  2.1527D-04     B =  8.5759D-05
     rms-error for type  2:  V =  2.9828D-04     B =  1.6485D-04
     rms-error for type  3:  V =  1.7825D-04     B =  2.5817D-04
     rms-error for type  4:  V =  2.3462D-04     B =  2.0996D-04
     rms-error for type  5:  V =  3.1566D-04     B =  6.1884D-05
     rms-error for type  6:  V =  7.1471D-05     B =  1.8443D-04
     rms-error for type  7:  V =  2.2538D-04     B =  5.3611D-04
     rms-error for type  8:  V =  2.2416D-04     B =  4.5542D-04
     iter.  41     average:  V =  3.1566D-04     B =  5.3611D-04

     execution time for last iteration        11.929 sec


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


 *******************************************************************************
  41 ERR 0.316E-03 0.536E-03 EF  0.69875 -0.00000 D  31.333 M   0.0073  -0.0002
     ETOT      -3090.30107267    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389193     2     2    core     -
          Al     1  13   2  s  1/2      -6.752281     2     4    core     -
          Al     1  13   2  p  1/2      -3.995378
          Al     1  13   2  p  3/2      -3.963052     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624731     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135678     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691487
          Ti     2  22   2  p  3/2     -31.268489     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372740     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688712
          Ti     2  22   3  p  3/2      -1.640598     6    18    core     -

          V      3  23   1  s  1/2    -392.033219     2     2    core     -
          V      3  23   2  s  1/2     -42.988766     2     4    core     -
          V      3  23   2  p  1/2     -36.113098
          V      3  23   2  p  3/2     -35.592807     6    10    core     -
          V      3  23   3  s  1/2      -3.935449     2    12    core     -
          V      3  23   3  p  1/2      -2.079195
          V      3  23   3  p  3/2      -2.017755     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205236     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050780     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738970
          Cr     4  24   2  p  3/2     -40.105380     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490478     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460140
          Cr     4  24   3  p  3/2      -2.383428     6    18    core     -

          Al     5  13   1  s  1/2    -109.408646     2     2    core     -
          Al     5  13   2  s  1/2      -6.766631     2     4    core     -
          Al     5  13   2  p  1/2      -4.009900
          Al     5  13   2  p  3/2      -3.977549     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645428     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158081     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713704
          Ti     6  22   2  p  3/2     -31.290715     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389877     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704484
          Ti     6  22   3  p  3/2      -1.656234     6    18    core     -

          V      7  23   1  s  1/2    -392.052893     2     2    core     -
          V      7  23   2  s  1/2     -43.008938     2     4    core     -
          V      7  23   2  p  1/2     -36.133206
          V      7  23   2  p  3/2     -35.612917     6    10    core     -
          V      7  23   3  s  1/2      -3.952141     2    12    core     -
          V      7  23   3  p  1/2      -2.094951
          V      7  23   3  p  3/2      -2.033401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217889     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062690     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750937
          Cr     8  24   2  p  3/2     -40.117341     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501044     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470192
          Cr     8  24   3  p  3/2      -2.393413     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38919745      -345271.738    -0.997
   1   1s1/2  1/2  -1   2    -109.38918817       345271.741     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75228574       -23338.510    -1.000
   1   2s1/2  1/2  -1   3      -6.75227561        23338.504     1.000
                                                     -0.006     0.000

   1   2p3/2 -3/2  -2  18      -3.96305806        -3544.210    -1.000
   1   2p3/2 -1/2  -2   3      -3.96305416        -1181.761    -0.333
   1   2p1/2 -1/2   1   5      -3.99537583        -6005.389     0.333
   1   2p3/2  1/2  -2   3      -3.96305027         1181.046     0.334
   1   2p1/2  1/2   1   3      -3.99537972         6006.104    -0.333
   1   2p3/2  3/2  -2   2      -3.96304637         3544.210     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    -355.62473236     -1761355.083    -0.992
   2   1s1/2  1/2  -1   2    -355.62472979      1761355.095     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.13573674      -154129.029    -0.999
   2   2s1/2  1/2  -1   3     -38.13561838       154129.664     0.999
                                                      0.635    -0.000

   2   2p3/2 -3/2  -2  10     -31.26853666       -25846.263    -0.998
   2   2p3/2 -1/2  -2   3     -31.26850520        -8617.050    -0.333
   2   2p1/2 -1/2   1   5     -31.69147202       -45066.284     0.332
   2   2p3/2  1/2  -2   3     -31.26847374         8613.830     0.333
   2   2p1/2  1/2   1   3     -31.69150288        45069.394    -0.332
   2   2p3/2  3/2  -2   2     -31.26844229        25846.371     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37291138       -21224.786    -1.000
   2   3s1/2  1/2  -1   3      -3.37256911        21224.662     1.000
                                                     -0.124     0.000

   2   3p3/2 -3/2  -2  14      -1.64076670        -2967.204    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065397         -994.950    -0.327
   2   3p1/2 -1/2   1   5      -1.68865593        -5182.611     0.327
   2   3p3/2  1/2  -2   3      -1.64054177          983.293     0.339
   2   3p1/2  1/2   1   3      -1.68876835         5194.299    -0.339
   2   3p3/2  3/2  -2   3      -1.64043009         2967.170     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.520
                                      (S)             0.524
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000232

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03322108     -2023733.065    -0.991
   3   1s1/2  1/2  -1   2    -392.03321633      2023733.169     0.991
                                                      0.104    -0.000

   3   2s1/2 -1/2  -1   7     -42.98914390      -180155.518    -0.998
   3   2s1/2  1/2  -1   3     -42.98838777       180159.677     0.998
                                                      4.159    -0.000

   3   2p3/2 -3/2  -2   9     -35.59310473       -30275.665    -0.998
   3   2p3/2 -1/2  -2   3     -35.59290605       -10101.702    -0.332
   3   2p1/2 -1/2   1   5     -36.11300054       -53003.996     0.331
   3   2p3/2  1/2  -2   3     -35.59270753        10082.341     0.334
   3   2p1/2  1/2   1   3     -36.11319494        53022.644    -0.333
   3   2p3/2  3/2  -2   3     -35.59250915        30276.368     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93643145       -25390.767    -1.000
   3   3s1/2  1/2  -1   3      -3.93446730        25389.457     1.000
                                                     -1.311     0.000

   3   3p3/2 -3/2  -2  14      -2.01871579        -3599.901    -1.000
   3   3p3/2 -1/2  -2   4      -2.01806179        -1233.008    -0.305
   3   3p1/2 -1/2   1   5      -2.07888765        -6289.754     0.305
   3   3p3/2  1/2  -2   4      -2.01742160         1169.707     0.361
   3   3p1/2  1/2   1   4      -2.07952979         6353.357    -0.360
   3   3p3/2  3/2  -2   3      -2.01679437         3599.592     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.937
                                      (S)             2.953
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000564

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20524367     -2312159.185    -0.990
   4   1s1/2  1/2  -1   2    -430.20522856      2312159.533     0.990
                                                      0.348    -0.000

   4   2s1/2 -1/2  -1   7     -48.05181734      -209102.743    -0.998
   4   2s1/2  1/2  -1   3     -48.04974285       209114.281     0.998
                                                     11.538    -0.000

   4   2p3/2 -3/2  -2   9     -40.10619332       -35185.428    -0.998
   4   2p3/2 -1/2  -2   3     -40.10565020       -11754.141    -0.330
   4   2p1/2 -1/2   1   5     -40.73870592       -61858.518     0.329
   4   2p3/2  1/2  -2   3     -40.10510799        11703.650     0.335
   4   2p1/2  1/2   1   3     -40.73923618        61907.032    -0.334
   4   2p3/2  3/2  -2   3     -40.10456668        35187.376     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49291235       -29943.118    -1.000
   4   3s1/2  1/2  -1   3      -4.48804444        29938.057     1.000
                                                     -5.061     0.000

   4   3p3/2 -3/2  -2  14      -2.38579257        -4285.194    -1.000
   4   3p3/2 -1/2  -2   4      -2.38414953        -1509.352    -0.277
   4   3p1/2 -1/2   1   5      -2.45941487        -7480.965     0.276
   4   3p3/2  1/2  -2   4      -2.38257554         1360.449     0.386
   4   3p1/2  1/2   1   4      -2.46099614         7631.008    -0.386
   4   3p3/2  3/2  -2   3      -2.38106259         4284.053     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.794
                                      (S)             6.825
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000549

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40864248      -345274.740    -0.997
   5   1s1/2  1/2  -1   2    -109.40865019       345274.746     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76662738       -23349.236    -1.000
   5   2s1/2  1/2  -1   2      -6.76663389        23349.247     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97754569        -3546.778    -1.000
   5   2p3/2 -1/2  -2   3      -3.97754813        -1182.035    -0.333
   5   2p1/2 -1/2   1   5      -4.00990133        -6010.279     0.333
   5   2p3/2  1/2  -2   3      -3.97755057         1182.484     0.333
   5   2p1/2  1/2   1   3      -4.00989888         6009.829    -0.333
   5   2p3/2  3/2  -2   2      -3.97755301         3546.779     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64543182     -1761353.683    -0.992
   6   1s1/2  1/2  -1   2    -355.64542448      1761353.714     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.15807210      -154128.604    -0.999
   6   2s1/2  1/2  -1   2     -38.15808982       154128.469     0.999
                                                     -0.135     0.000

   6   2p3/2 -3/2  -2  10     -31.29070992       -25845.888    -0.998
   6   2p3/2 -1/2  -2   3     -31.29071354        -8615.107    -0.333
   6   2p1/2 -1/2   1   5     -31.71370622       -45067.223     0.332
   6   2p3/2  1/2  -2   2     -31.29071717         8615.477     0.333
   6   2p1/2  1/2   1   3     -31.71370273        45066.877    -0.332
   6   2p3/2  3/2  -2   2     -31.29072079        25845.864     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38985408       -21253.660    -1.000
   6   3s1/2  1/2  -1   3      -3.38989948        21253.739     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  14      -1.65621468        -2973.847    -1.000
   6   3p3/2 -1/2  -2   3      -1.65622784         -990.603    -0.334
   6   3p1/2 -1/2   1   5      -1.70449032        -5200.592     0.334
   6   3p3/2  1/2  -2   3      -1.65624101          991.973     0.333
   6   3p1/2  1/2   1   3      -1.70447698         5199.193    -0.332
   6   3p3/2  3/2  -2   3      -1.65625418         2973.876     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000064

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05289464     -2023733.339    -0.991
   7   1s1/2  1/2  -1   2    -392.05289167      2023733.341     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00887360      -180158.098    -0.998
   7   2s1/2  1/2  -1   3     -43.00900338       180157.373     0.998
                                                     -0.725     0.000

   7   2p3/2 -3/2  -2   9     -35.61286708       -30275.976    -0.998
   7   2p3/2 -1/2  -2   3     -35.61290062       -10090.337    -0.333
   7   2p1/2 -1/2   1   5     -36.13322212       -53014.717     0.332
   7   2p3/2  1/2  -2   3     -35.61293416        10093.607     0.333
   7   2p1/2  1/2   1   3     -36.13318931        53011.572    -0.332
   7   2p3/2  3/2  -2   2     -35.61296770        30275.853     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95197537       -25411.949    -1.000
   7   3s1/2  1/2  -1   3      -3.95230578        25412.198     1.000
                                                      0.250    -0.000

   7   3p3/2 -3/2  -2  14      -2.03324082        -3605.054    -1.000
   7   3p3/2 -1/2  -2   3      -2.03334715        -1196.466    -0.338
   7   3p1/2 -1/2   1   5      -2.09500454        -6337.344     0.338
   7   3p3/2  1/2  -2   3      -2.03345385         1207.005     0.329
   7   3p1/2  1/2   1   3      -2.09489742         6326.738    -0.328
   7   3p3/2  3/2  -2   3      -2.03356092         3605.121     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.470
                                      (S)            -0.473
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000045

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21787911     -2312161.936    -0.990
   8   1s1/2  1/2  -1   2    -430.21789930      2312161.280     0.990
                                                     -0.656     0.000

   8   2s1/2 -1/2  -1   7     -48.06066858      -209120.790    -0.998
   8   2s1/2  1/2  -1   3     -48.06471103       209098.290     0.998
                                                    -22.500     0.000

   8   2p3/2 -3/2  -2   9     -40.11575809       -35188.559    -0.998
   8   2p3/2 -1/2  -2   4     -40.11681023       -11680.100    -0.337
   8   2p1/2 -1/2   1   5     -40.75145650       -61930.180     0.336
   8   2p3/2  1/2  -2   3     -40.11786578        11778.394     0.328
   8   2p1/2  1/2   1   3     -40.75042431        61835.744    -0.327
   8   2p3/2  3/2  -2   3     -40.11892479        35184.759     0.998
                                                      0.057     0.000

   8   3s1/2 -1/2  -1  11      -4.49630178       -29947.088    -1.000
   8   3s1/2  1/2  -1   3      -4.50578641        29956.820     1.000
                                                      9.732    -0.000

   8   3p3/2 -3/2  -2  13      -2.38880357        -4286.555    -1.000
   8   3p3/2 -1/2  -2   4      -2.39163982        -1308.766    -0.433
   8   3p1/2 -1/2   1   5      -2.47197250        -7689.355     0.433
   8   3p3/2  1/2  -2   4      -2.39469317         1600.177     0.220
   8   3p1/2  1/2   1   4      -2.46890512         7395.744    -0.220
   8   3p3/2  3/2  -2   3      -2.39802260         4288.756     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.365
                                      (S)           -13.424
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000910


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321167661
                  INT       -0.0321167661     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000808846
                  INT       -0.0000808846     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018947
                  INT        0.0000018947     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280808991
                  INT       -0.0280808991     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002015378
                  INT       -0.0002015378     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000521463
                  INT       -0.0000521463     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032178659
                  INT       -0.0032178659     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018845938
                  INT       -0.0018845938     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000427183
                  INT        0.0000427183     RAT   1.0000000000
 IT   4  charge   DNS        0.0132685455
                  INT        0.0132685455     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023313391
                  INT       -0.0023313391     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000023741
                  INT       -0.0000023741     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996792
                  INT       -0.0326996792     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000873589
                  INT       -0.0000873589     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001426
                  INT       -0.0000001426     RAT   1.0000000004
 IT   6  charge   DNS       -0.0482395255
                  INT       -0.0482395255     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004225949
                  INT       -0.0004225949     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130685
                  INT        0.0000130685     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395952990
                  INT       -0.0395952990     RAT   1.0000000000
 IT   7  spin     DNS        0.0001206497
                  INT        0.0001206497     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000333716
                  INT       -0.0000333716     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220350923
                  INT       -0.0220350923     RAT   1.0000000000
 IT   8  spin     DNS        0.0036012808
                  INT        0.0036012808     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001731845
                  INT       -0.0001731845     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000067949
 <SCF>:     TOTDOSEF    31.3331303207  TOTDOSEFX   31.3331303207

 <CHRDNS>:  TOTNOS       9.0000067949  DQ           0.0000067949
 <CHRDNS>:  TOTDOS      31.3331303207  TOTDOSX     31.3331303207


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000679 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.69874497


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -0.98 s     -0.00
  p    1.6250   1.5356    0.0070  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0142   0.0005  -0.00090 -0.00001    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0032   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0250   0.0001  -0.00081 -0.00001    -0.99 v+c   -1.00
 E_band         1.28617116 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.26 s      0.52
  p    2.7378   0.6657   -0.0115  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9927   2.6026   -0.3489  -0.0052   0.01644 -0.00021    -0.03 cor    0.52
  f    0.3878   0.0666    0.0031   0.0004  -0.00018  0.00001   -0.00
 sum  20.2989   3.8983   -0.3572  -0.0053   0.01639 -0.00023    -1.32 v+c   -0.80
 E_band         2.21300796 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.97 s      2.95
  p    2.5593   0.7313   -0.0064  -0.0008   0.00019 -0.00002    -0.01 ns    -0.02
  d   18.2133   3.5911   -0.2081  -0.0293   0.00639  0.00044     0.22 cor    2.94
  f    0.3735   0.0634    0.0030   0.0003  -0.00018  0.00001   -0.00
 sum  21.3217   4.9917   -0.2113  -0.0302   0.00639  0.00043    -2.77 v+c    0.17
 E_band         2.86279240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0004  -0.0009  -0.00000  0.00000    -5.21 s      6.83
  p    2.4975   0.7718   -0.0038  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1885   4.5998    0.1731  -0.0664  -0.01768  0.00061     0.51 cor    6.79
  f    0.3599   0.0605    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  20.2211   6.0709    0.1726  -0.0683  -0.01767  0.00060    -4.71 v+c    2.09
 E_band         3.49911307 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0030   0.0003  -0.00000 -0.00000     0.87 s      0.02
  p    1.5609   1.5397    0.0079  -0.0001  -0.00016  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0065  -0.0009   0.00071 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0963   3.0090    0.0032  -0.0011   0.00064  0.00000     0.89 v+c    0.91
 E_band         1.26769894 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0029  -0.0001  -0.00000  0.00000    -0.14 s     -0.03
  p    2.2123   0.7197    0.0053  -0.0008  -0.00018  0.00001     0.02 ns     0.00
  d   12.4576   2.5913    0.1498  -0.0004  -0.00641  0.00008     0.02 cor   -0.03
  f    0.3845   0.0685   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  15.2788   3.9326    0.1570  -0.0016  -0.00652  0.00008    -0.10 v+c   -0.13
 E_band         2.16564621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5940    0.0029   0.0000  -0.00000 -0.00000     0.31 s     -0.47
  p    2.1078   0.7788    0.0062  -0.0006  -0.00019  0.00001     0.01 ns     0.00
  d   17.1961   3.5856    0.2441   0.0074  -0.00797 -0.00019    -0.08 cor   -0.47
  f    0.3690   0.0654   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  19.8990   5.0237    0.2521   0.0065  -0.00808 -0.00019     0.25 v+c   -0.22
 E_band         2.80910710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0028   0.0013  -0.00000 -0.00000     7.91 s    -13.42
  p    2.0901   0.8112    0.0038   0.0014  -0.00015 -0.00001    -0.03 ns     0.06
  d   21.2070   4.6074    0.2070   0.1320   0.04693 -0.00174    -1.22 cor  -13.37
  f    0.3544   0.0625   -0.0009  -0.0003   0.00008 -0.00000    0.00
 sum  23.8828   6.1041    0.2127   0.1344   0.04686 -0.00175     6.67 v+c   -6.70
 E_band         3.45937756 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3331   9.0000             0.0073           -0.00021
 E_band         4.88607316 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971696115598457     
 <SCF>:   QEL    21.898342209134022     
 <SCF>:   QEL    22.991736814828915     
 <SCF>:   QEL    24.070924230291514     
 <SCF>:   QEL    13.008999995417248     
 <SCF>:   QEL    21.932551203857887     
 <SCF>:   QEL    23.023736814392379     
 <SCF>:   QEL    24.104084245071299     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00606   0.00425
       2   721  22  21.89834  -0.10166  -0.00000    1  -0.00606   0.00425
       3   721  23  22.99174  -0.00826  -0.00000    1  -0.00606   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00606   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00606  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00606  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00606  -0.00425
       8   721  24  24.10408   0.10408  -0.00000    2   0.00606  -0.00425

     total energy       -3090.30107265

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  2.0113D-04     B =  8.2986D-05
     rms-error for type  2:  V =  3.0675D-04     B =  1.5957D-04
     rms-error for type  3:  V =  1.5743D-04     B =  2.5320D-04
     rms-error for type  4:  V =  2.0289D-04     B =  2.1027D-04
     rms-error for type  5:  V =  3.0952D-04     B =  5.9758D-05
     rms-error for type  6:  V =  9.3607D-05     B =  1.7998D-04
     rms-error for type  7:  V =  9.6658D-05     B =  5.2495D-04
     rms-error for type  8:  V =  1.5137D-04     B =  4.4911D-04
     iter.  42     average:  V =  3.0952D-04     B =  5.2495D-04

     execution time for last iteration        11.934 sec


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


 *******************************************************************************
  42 ERR 0.310E-03 0.525E-03 EF  0.69874 -0.00000 D  31.333 M   0.0073  -0.0002
     ETOT      -3090.30107265    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389199     2     2    core     -
          Al     1  13   2  s  1/2      -6.752282     2     4    core     -
          Al     1  13   2  p  1/2      -3.995379
          Al     1  13   2  p  3/2      -3.963054     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624755     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135690     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691501
          Ti     2  22   2  p  3/2     -31.268503     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372742     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688713
          Ti     2  22   3  p  3/2      -1.640600     6    18    core     -

          V      3  23   1  s  1/2    -392.033240     2     2    core     -
          V      3  23   2  s  1/2     -42.988776     2     4    core     -
          V      3  23   2  p  1/2     -36.113109
          V      3  23   2  p  3/2     -35.592819     6    10    core     -
          V      3  23   3  s  1/2      -3.935450     2    12    core     -
          V      3  23   3  p  1/2      -2.079196
          V      3  23   3  p  3/2      -2.017756     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205269     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050795     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738988
          Cr     4  24   2  p  3/2     -40.105397     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490479     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460141
          Cr     4  24   3  p  3/2      -2.383428     6    18    core     -

          Al     5  13   1  s  1/2    -109.408651     2     2    core     -
          Al     5  13   2  s  1/2      -6.766632     2     4    core     -
          Al     5  13   2  p  1/2      -4.009902
          Al     5  13   2  p  3/2      -3.977551     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645444     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158088     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713712
          Ti     6  22   2  p  3/2     -31.290723     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389878     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704484
          Ti     6  22   3  p  3/2      -1.656235     6    18    core     -

          V      7  23   1  s  1/2    -392.052908     2     2    core     -
          V      7  23   2  s  1/2     -43.008944     2     4    core     -
          V      7  23   2  p  1/2     -36.133213
          V      7  23   2  p  3/2     -35.612924     6    10    core     -
          V      7  23   3  s  1/2      -3.952141     2    12    core     -
          V      7  23   3  p  1/2      -2.094951
          V      7  23   3  p  3/2      -2.033401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217925     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062707     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750956
          Cr     8  24   2  p  3/2     -40.117360     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501046     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470194
          Cr     8  24   3  p  3/2      -2.393415     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38920378      -345271.745    -0.997
   1   1s1/2  1/2  -1   2    -109.38919442       345271.749     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75228704       -23338.512    -1.000
   1   2s1/2  1/2  -1   3      -6.75227681        23338.506     1.000
                                                     -0.006     0.000

   1   2p3/2 -3/2  -2  18      -3.96305947        -3544.211    -1.000
   1   2p3/2 -1/2  -2   3      -3.96305553        -1181.765    -0.333
   1   2p1/2 -1/2   1   5      -3.99537716        -6005.387     0.333
   1   2p3/2  1/2  -2   3      -3.96305160         1181.043     0.334
   1   2p1/2  1/2   1   3      -3.99538110         6006.109    -0.333
   1   2p3/2  3/2  -2   2      -3.96304766         3544.211     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    -355.62475674     -1761355.099    -0.992
   2   1s1/2  1/2  -1   2    -355.62475419      1761355.111     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.13574891      -154129.055    -0.999
   2   2s1/2  1/2  -1   3     -38.13563084       154129.689     0.999
                                                      0.634    -0.000

   2   2p3/2 -3/2  -2  10     -31.26855023       -25846.269    -0.998
   2   2p3/2 -1/2  -2   3     -31.26851885        -8617.047    -0.333
   2   2p1/2 -1/2   1   5     -31.69148586       -45066.297     0.332
   2   2p3/2  1/2  -2   3     -31.26848748         8613.836     0.333
   2   2p1/2  1/2   1   3     -31.69151663        45069.400    -0.332
   2   2p3/2  3/2  -2   2     -31.26845611        25846.377     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37291256       -21224.799    -1.000
   2   3s1/2  1/2  -1   3      -3.37257119        21224.676     1.000
                                                     -0.124     0.000

   2   3p3/2 -3/2  -2  14      -1.64076757        -2967.206    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065515         -994.935    -0.327
   2   3p1/2 -1/2   1   5      -1.68865745        -5182.632     0.327
   2   3p3/2  1/2  -2   3      -1.64054325          983.309     0.339
   2   3p1/2  1/2   1   3      -1.68876957         5194.288    -0.339
   2   3p3/2  3/2  -2   3      -1.64043187         2967.173     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.519
                                      (S)             0.523
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000231

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03324188     -2023733.079    -0.991
   3   1s1/2  1/2  -1   2    -392.03323712      2023733.183     0.991
                                                      0.104    -0.000

   3   2s1/2 -1/2  -1   7     -42.98915361      -180155.545    -0.998
   3   2s1/2  1/2  -1   3     -42.98839884       180159.696     0.998
                                                      4.151    -0.000

   3   2p3/2 -3/2  -2   9     -35.59311580       -30275.670    -0.998
   3   2p3/2 -1/2  -2   3     -35.59291748       -10101.687    -0.332
   3   2p1/2 -1/2   1   5     -36.11301242       -53004.022     0.331
   3   2p3/2  1/2  -2   3     -35.59271931        10082.360     0.334
   3   2p1/2  1/2   1   3     -36.11320647        53022.636    -0.333
   3   2p3/2  3/2  -2   3     -35.59252129        30276.373     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93643069       -25390.777    -1.000
   3   3s1/2  1/2  -1   3      -3.93447006        25389.469     1.000
                                                     -1.308     0.000

   3   3p3/2 -3/2  -2  14      -2.01871491        -3599.903    -1.000
   3   3p3/2 -1/2  -2   4      -2.01806210        -1232.947    -0.305
   3   3p1/2 -1/2   1   5      -2.07888904        -6289.820     0.305
   3   3p3/2  1/2  -2   4      -2.01742304         1169.759     0.361
   3   3p1/2  1/2   1   4      -2.07953004         6353.309    -0.360
   3   3p3/2  3/2  -2   3      -2.01679691         3599.595     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.931
                                      (S)             2.947
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000563

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20527654     -2312159.209    -0.990
   4   1s1/2  1/2  -1   2    -430.20526144      2312159.557     0.990
                                                      0.348    -0.000

   4   2s1/2 -1/2  -1   7     -48.05183054      -209102.796    -0.998
   4   2s1/2  1/2  -1   3     -48.04975969       209114.313     0.998
                                                     11.518    -0.000

   4   2p3/2 -3/2  -2   9     -40.10620911       -35185.439    -0.998
   4   2p3/2 -1/2  -2   3     -40.10566694       -11754.100    -0.330
   4   2p1/2 -1/2   1   5     -40.73872378       -61858.577     0.329
   4   2p3/2  1/2  -2   3     -40.10512568        11703.697     0.335
   4   2p1/2  1/2   1   3     -40.73925311        61907.006    -0.334
   4   2p3/2  3/2  -2   3     -40.10458531        35187.383     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49290879       -29943.125    -1.000
   4   3s1/2  1/2  -1   3      -4.48804915        29938.076     1.000
                                                     -5.049     0.000

   4   3p3/2 -3/2  -2  14      -2.38578911        -4285.195    -1.000
   4   3p3/2 -1/2  -2   4      -2.38414893        -1509.205    -0.277
   4   3p1/2 -1/2   1   5      -2.45941652        -7481.119     0.277
   4   3p3/2  1/2  -2   4      -2.38257757         1360.553     0.386
   4   3p1/2  1/2   1   4      -2.46099514         7630.908    -0.386
   4   3p3/2  3/2  -2   3      -2.38106705         4284.057     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.785
                                      (S)             6.816
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000548

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40864709      -345274.746    -0.997
   5   1s1/2  1/2  -1   2    -109.40865470       345274.752     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76662925       -23349.235    -1.000
   5   2s1/2  1/2  -1   2      -6.76663565        23349.246     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97754750        -3546.778    -1.000
   5   2p3/2 -1/2  -2   3      -3.97754990        -1182.039    -0.333
   5   2p1/2 -1/2   1   5      -4.00990306        -6010.275     0.333
   5   2p3/2  1/2  -2   3      -3.97755230         1182.480     0.333
   5   2p1/2  1/2   1   3      -4.00990065         6009.833    -0.333
   5   2p3/2  3/2  -2   2      -3.97755470         3546.779     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64544807     -1761353.697    -0.992
   6   1s1/2  1/2  -1   2    -355.64544075      1761353.728     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.15807927      -154128.620    -0.999
   6   2s1/2  1/2  -1   2     -38.15809621       154128.490     0.999
                                                     -0.130     0.000

   6   2p3/2 -3/2  -2  10     -31.29071804       -25845.892    -0.998
   6   2p3/2 -1/2  -2   3     -31.29072146        -8615.119    -0.333
   6   2p1/2 -1/2   1   5     -31.71371401       -45067.220     0.332
   6   2p3/2  1/2  -2   2     -31.29072488         8615.468     0.333
   6   2p1/2  1/2   1   3     -31.71371073        45066.895    -0.332
   6   2p3/2  3/2  -2   2     -31.29072831        25845.869     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38985600       -21253.665    -1.000
   6   3s1/2  1/2  -1   3      -3.38989910        21253.742     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  14      -1.65621652        -2973.848    -1.000
   6   3p3/2 -1/2  -2   3      -1.65622893         -990.642    -0.334
   6   3p1/2 -1/2   1   5      -1.70449066        -5200.554     0.334
   6   3p3/2  1/2  -2   3      -1.65624134          991.934     0.333
   6   3p1/2  1/2   1   3      -1.70447808         5199.234    -0.332
   6   3p3/2  3/2  -2   3      -1.65625375         2973.876     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000066

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05290950     -2023733.353    -0.991
   7   1s1/2  1/2  -1   2    -392.05290651      2023733.354     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00887790      -180158.126    -0.998
   7   2s1/2  1/2  -1   3     -43.00901074       180157.384     0.998
                                                     -0.742     0.000

   7   2p3/2 -3/2  -2   9     -35.61287273       -30275.982    -0.998
   7   2p3/2 -1/2  -2   3     -35.61290707       -10090.299    -0.333
   7   2p1/2 -1/2   1   5     -36.13322945       -53014.762     0.332
   7   2p3/2  1/2  -2   3     -35.61294141        10093.648     0.333
   7   2p1/2  1/2   1   3     -36.13319585        53011.542    -0.332
   7   2p3/2  3/2  -2   2     -35.61297575        30275.856     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95197143       -25411.948    -1.000
   7   3s1/2  1/2  -1   3      -3.95230974        25412.204     1.000
                                                      0.256    -0.000

   7   3p3/2 -3/2  -2  14      -2.03323699        -3605.053    -1.000
   7   3p3/2 -1/2  -2   3      -2.03334588        -1196.341    -0.338
   7   3p1/2 -1/2   1   5      -2.09500589        -6337.471     0.338
   7   3p3/2  1/2  -2   3      -2.03345515         1207.135     0.328
   7   3p1/2  1/2   1   3      -2.09489620         6326.609    -0.328
   7   3p3/2  3/2  -2   3      -2.03356481         3605.122     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.482
                                      (S)            -0.484
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000047

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21791455     -2312161.962    -0.990
   8   1s1/2  1/2  -1   2    -430.21793471      2312161.306     0.990
                                                     -0.656     0.000

   8   2s1/2 -1/2  -1   7     -48.06068672      -209120.826    -0.998
   8   2s1/2  1/2  -1   3     -48.06472651       209098.341     0.998
                                                    -22.485     0.000

   8   2p3/2 -3/2  -2   9     -40.11577823       -35188.567    -0.998
   8   2p3/2 -1/2  -2   4     -40.11682967       -11680.136    -0.337
   8   2p1/2 -1/2   1   5     -40.75147544       -61930.166     0.336
   8   2p3/2  1/2  -2   3     -40.11788453        11778.365     0.328
   8   2p1/2  1/2   1   3     -40.75044392        61835.792    -0.327
   8   2p3/2  3/2  -2   3     -40.11894283        35184.770     0.998
                                                      0.057     0.000

   8   3s1/2 -1/2  -1  11      -4.49630707       -29947.103    -1.000
   8   3s1/2  1/2  -1   3      -4.50578528        29956.832     1.000
                                                      9.728    -0.000

   8   3p3/2 -3/2  -2  13      -2.38880873        -4286.558    -1.000
   8   3p3/2 -1/2  -2   4      -2.39164318        -1308.833    -0.433
   8   3p1/2 -1/2   1   5      -2.47197316        -7689.293     0.433
   8   3p3/2  1/2  -2   4      -2.39469446         1600.042     0.220
   8   3p1/2  1/2   1   4      -2.46890786         7395.885    -0.220
   8   3p3/2  3/2  -2   3      -2.39802142         4288.758     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.354
                                      (S)           -13.413
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000910


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321167702
                  INT       -0.0321167702     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000809341
                  INT       -0.0000809341     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018972
                  INT        0.0000018972     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280810915
                  INT       -0.0280810915     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002009137
                  INT       -0.0002009137     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000521843
                  INT       -0.0000521843     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032181989
                  INT       -0.0032181989     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018829672
                  INT       -0.0018829672     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000426223
                  INT        0.0000426223     RAT   1.0000000000
 IT   4  charge   DNS        0.0132682668
                  INT        0.0132682668     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023298810
                  INT       -0.0023298810     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000023841
                  INT       -0.0000023841     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996920
                  INT       -0.0326996920     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000873389
                  INT       -0.0000873389     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001421
                  INT       -0.0000001421     RAT   0.9999999996
 IT   6  charge   DNS       -0.0482396121
                  INT       -0.0482396121     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004228499
                  INT       -0.0004228499     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130556
                  INT        0.0000130556     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395953827
                  INT       -0.0395953827     RAT   1.0000000000
 IT   7  spin     DNS        0.0001212468
                  INT        0.0001212468     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000334727
                  INT       -0.0000334727     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220344233
                  INT       -0.0220344233     RAT   1.0000000000
 IT   8  spin     DNS        0.0035974170
                  INT        0.0035974170     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001730906
                  INT       -0.0001730906     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000067456
 <SCF>:     TOTDOSEF    31.3331885075  TOTDOSEFX   31.3331885075

 <CHRDNS>:  TOTNOS       9.0000067456  DQ           0.0000067456
 <CHRDNS>:  TOTDOS      31.3331885075  TOTDOSX     31.3331885075


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000675 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.69874476


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -0.98 s     -0.00
  p    1.6250   1.5356    0.0070  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0142   0.0005  -0.00090 -0.00001    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0031   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0249   0.0001  -0.00081 -0.00001    -1.00 v+c   -1.00
 E_band         1.28617054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.26 s      0.52
  p    2.7378   0.6657   -0.0116  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9927   2.6026   -0.3487  -0.0052   0.01642 -0.00021    -0.03 cor    0.52
  f    0.3878   0.0666    0.0031   0.0004  -0.00018  0.00001   -0.00
 sum  20.2988   3.8983   -0.3571  -0.0053   0.01638 -0.00023    -1.32 v+c   -0.80
 E_band         2.21300505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.97 s      2.95
  p    2.5593   0.7313   -0.0065  -0.0007   0.00019 -0.00002    -0.01 ns    -0.02
  d   18.2133   3.5911   -0.2082  -0.0292   0.00640  0.00044     0.22 cor    2.93
  f    0.3735   0.0634    0.0030   0.0003  -0.00018  0.00001   -0.00
 sum  21.3217   4.9917   -0.2114  -0.0302   0.00640  0.00043    -2.77 v+c    0.17
 E_band         2.86278883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0004  -0.0009  -0.00000  0.00000    -5.21 s      6.82
  p    2.4975   0.7718   -0.0038  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1885   4.5998    0.1727  -0.0663  -0.01765  0.00061     0.50 cor    6.79
  f    0.3599   0.0605    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  20.2211   6.0709    0.1721  -0.0682  -0.01763  0.00060    -4.70 v+c    2.08
 E_band         3.49910649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0030   0.0003  -0.00000 -0.00000     0.87 s      0.02
  p    1.5609   1.5397    0.0079  -0.0001  -0.00016  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0065  -0.0009   0.00071 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0963   3.0090    0.0031  -0.0011   0.00064  0.00000     0.89 v+c    0.90
 E_band         1.26769841 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0029  -0.0001  -0.00000  0.00000    -0.15 s     -0.02
  p    2.2123   0.7197    0.0053  -0.0008  -0.00018  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1495  -0.0004  -0.00641  0.00008     0.02 cor   -0.02
  f    0.3845   0.0685   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  15.2789   3.9325    0.1567  -0.0016  -0.00651  0.00008    -0.11 v+c   -0.13
 E_band         2.16564474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5940    0.0029   0.0000  -0.00000 -0.00000     0.32 s     -0.48
  p    2.1078   0.7788    0.0061  -0.0006  -0.00019  0.00001     0.01 ns     0.00
  d   17.1962   3.5856    0.2440   0.0075  -0.00795 -0.00019    -0.08 cor   -0.48
  f    0.3690   0.0654   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  19.8990   5.0237    0.2519   0.0066  -0.00807 -0.00019     0.25 v+c   -0.23
 E_band         2.80910197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0028   0.0013  -0.00000 -0.00000     7.90 s    -13.41
  p    2.0901   0.8112    0.0037   0.0014  -0.00015 -0.00001    -0.03 ns     0.06
  d   21.2071   4.6074    0.2068   0.1319   0.04689 -0.00174    -1.22 cor  -13.35
  f    0.3544   0.0625   -0.0009  -0.0003   0.00008 -0.00000    0.00
 sum  23.8829   6.1041    0.2125   0.1343   0.04682 -0.00174     6.66 v+c   -6.69
 E_band         3.45939433 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0073           -0.00021
 E_band         4.88607191 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971695971298695     
 <SCF>:   QEL    21.898337986112129     
 <SCF>:   QEL    22.991732124566880     
 <SCF>:   QEL    24.070914215182725     
 <SCF>:   QEL    13.009000105980128     
 <SCF>:   QEL    21.932549386370518     
 <SCF>:   QEL    23.023729071061503     
 <SCF>:   QEL    24.104114576317421     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00606   0.00425
       2   721  22  21.89834  -0.10166  -0.00000    1  -0.00606   0.00425
       3   721  23  22.99173  -0.00827   0.00000    1  -0.00606   0.00425
       4   721  24  24.07091   0.07091   0.00000    1  -0.00606   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00606  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00606  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00606  -0.00425
       8   721  24  24.10411   0.10411  -0.00000    2   0.00606  -0.00425

     total energy       -3090.30107265

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  2.0295D-04     B =  8.0414D-05
     rms-error for type  2:  V =  2.9041D-04     B =  1.5458D-04
     rms-error for type  3:  V =  1.4309D-04     B =  2.4849D-04
     rms-error for type  4:  V =  2.2810D-04     B =  2.1058D-04
     rms-error for type  5:  V =  2.7811D-04     B =  5.7793D-05
     rms-error for type  6:  V =  6.6641D-05     B =  1.7578D-04
     rms-error for type  7:  V =  2.0255D-04     B =  5.1442D-04
     rms-error for type  8:  V =  2.2807D-04     B =  4.4341D-04
     iter.  43     average:  V =  2.9041D-04     B =  5.1442D-04

     execution time for last iteration        11.942 sec


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


 *******************************************************************************
  43 ERR 0.290E-03 0.514E-03 EF  0.69874 -0.00000 D  31.333 M   0.0073  -0.0002
     ETOT      -3090.30107265    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389205     2     2    core     -
          Al     1  13   2  s  1/2      -6.752283     2     4    core     -
          Al     1  13   2  p  1/2      -3.995380
          Al     1  13   2  p  3/2      -3.963055     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624778     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135701     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691514
          Ti     2  22   2  p  3/2     -31.268516     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372743     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688714
          Ti     2  22   3  p  3/2      -1.640601     6    18    core     -

          V      3  23   1  s  1/2    -392.033259     2     2    core     -
          V      3  23   2  s  1/2     -42.988786     2     4    core     -
          V      3  23   2  p  1/2     -36.113120
          V      3  23   2  p  3/2     -35.592829     6    10    core     -
          V      3  23   3  s  1/2      -3.935451     2    12    core     -
          V      3  23   3  p  1/2      -2.079197
          V      3  23   3  p  3/2      -2.017757     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205300     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050809     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739004
          Cr     4  24   2  p  3/2     -40.105414     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490480     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460142
          Cr     4  24   3  p  3/2      -2.383429     6    18    core     -

          Al     5  13   1  s  1/2    -109.408655     2     2    core     -
          Al     5  13   2  s  1/2      -6.766634     2     4    core     -
          Al     5  13   2  p  1/2      -4.009904
          Al     5  13   2  p  3/2      -3.977553     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645460     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158094     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713720
          Ti     6  22   2  p  3/2     -31.290731     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389878     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704485
          Ti     6  22   3  p  3/2      -1.656236     6    18    core     -

          V      7  23   1  s  1/2    -392.052922     2     2    core     -
          V      7  23   2  s  1/2     -43.008950     2     4    core     -
          V      7  23   2  p  1/2     -36.133220
          V      7  23   2  p  3/2     -35.612931     6    10    core     -
          V      7  23   3  s  1/2      -3.952141     2    12    core     -
          V      7  23   3  p  1/2      -2.094951
          V      7  23   3  p  3/2      -2.033401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217956     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062721     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750973
          Cr     8  24   2  p  3/2     -40.117377     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501047     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470195
          Cr     8  24   3  p  3/2      -2.393416     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38920963      -345271.752    -0.997
   1   1s1/2  1/2  -1   2    -109.38920018       345271.756     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75228819       -23338.514    -1.000
   1   2s1/2  1/2  -1   3      -6.75227786        23338.508     1.000
                                                     -0.006     0.000

   1   2p3/2 -3/2  -2  18      -3.96306072        -3544.211    -1.000
   1   2p3/2 -1/2  -2   3      -3.96305674        -1181.769    -0.333
   1   2p1/2 -1/2   1   5      -3.99537834        -6005.384     0.333
   1   2p3/2  1/2  -2   3      -3.96305276         1181.039     0.334
   1   2p1/2  1/2   1   3      -3.99538231         6006.114    -0.333
   1   2p3/2  3/2  -2   2      -3.96304879         3544.212     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    -355.62477942     -1761355.114    -0.992
   2   1s1/2  1/2  -1   2    -355.62477688      1761355.126     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.13576021      -154129.080    -0.999
   2   2s1/2  1/2  -1   3     -38.13564243       154129.712     0.999
                                                      0.632    -0.000

   2   2p3/2 -3/2  -2  10     -31.26856284       -25846.274    -0.998
   2   2p3/2 -1/2  -2   3     -31.26853154        -8617.045    -0.333
   2   2p1/2 -1/2   1   5     -31.69149872       -45066.310     0.332
   2   2p3/2  1/2  -2   3     -31.26850024         8613.841     0.333
   2   2p1/2  1/2   1   3     -31.69152942        45069.405    -0.332
   2   2p3/2  3/2  -2   2     -31.26846895        25846.382     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37291363       -21224.812    -1.000
   2   3s1/2  1/2  -1   3      -3.37257312        21224.688     1.000
                                                     -0.124     0.000

   2   3p3/2 -3/2  -2  14      -1.64076835        -2967.209    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065622         -994.921    -0.327
   2   3p1/2 -1/2   1   5      -1.68865885        -5182.651     0.327
   2   3p3/2  1/2  -2   3      -1.64054461          983.325     0.339
   2   3p1/2  1/2   1   3      -1.68877068         5194.278    -0.339
   2   3p3/2  3/2  -2   3      -1.64043351         2967.175     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.517
                                      (S)             0.521
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000230

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03326130     -2023733.093    -0.991
   3   1s1/2  1/2  -1   2    -392.03325655      2023733.197     0.991
                                                      0.104    -0.000

   3   2s1/2 -1/2  -1   7     -42.98916268      -180155.571    -0.998
   3   2s1/2  1/2  -1   3     -42.98840920       180159.715     0.998
                                                      4.144    -0.000

   3   2p3/2 -3/2  -2   9     -35.59312615       -30275.676    -0.998
   3   2p3/2 -1/2  -2   3     -35.59292817       -10101.672    -0.332
   3   2p1/2 -1/2   1   5     -36.11302353       -53004.046     0.331
   3   2p3/2  1/2  -2   3     -35.59273034        10082.378     0.334
   3   2p1/2  1/2   1   3     -36.11321725        53022.629    -0.333
   3   2p3/2  3/2  -2   3     -35.59253265        30276.377     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93642997       -25390.786    -1.000
   3   3s1/2  1/2  -1   3      -3.93447270        25389.481     1.000
                                                     -1.306     0.000

   3   3p3/2 -3/2  -2  14      -2.01871406        -3599.904    -1.000
   3   3p3/2 -1/2  -2   4      -2.01806239        -1232.888    -0.305
   3   3p1/2 -1/2   1   5      -2.07889038        -6289.883     0.305
   3   3p3/2  1/2  -2   4      -2.01742443         1169.809     0.361
   3   3p1/2  1/2   1   4      -2.07953027         6353.263    -0.360
   3   3p3/2  3/2  -2   3      -2.01679935         3599.597     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.926
                                      (S)             2.942
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000562

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20530757     -2312159.232    -0.990
   4   1s1/2  1/2  -1   2    -430.20529248      2312159.579     0.990
                                                      0.347    -0.000

   4   2s1/2 -1/2  -1   7     -48.05184315      -209102.845    -0.998
   4   2s1/2  1/2  -1   3     -48.04977579       209114.343     0.998
                                                     11.498    -0.000

   4   2p3/2 -3/2  -2   9     -40.10622415       -35185.449    -0.998
   4   2p3/2 -1/2  -2   3     -40.10568289       -11754.060    -0.330
   4   2p1/2 -1/2   1   5     -40.73874080       -61858.633     0.329
   4   2p3/2  1/2  -2   3     -40.10514254        11703.742     0.335
   4   2p1/2  1/2   1   3     -40.73926923        61906.981    -0.334
   4   2p3/2  3/2  -2   3     -40.10460308        35187.390     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49290562       -29943.131    -1.000
   4   3s1/2  1/2  -1   3      -4.48805391        29938.094     1.000
                                                     -5.038     0.000

   4   3p3/2 -3/2  -2  14      -2.38578601        -4285.196    -1.000
   4   3p3/2 -1/2  -2   4      -2.38414859        -1509.064    -0.277
   4   3p1/2 -1/2   1   5      -2.45941834        -7481.266     0.277
   4   3p3/2  1/2  -2   4      -2.38257976         1360.653     0.386
   4   3p1/2  1/2   1   4      -2.46099442         7630.812    -0.386
   4   3p3/2  3/2  -2   3      -2.38107157         4284.060     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.776
                                      (S)             6.807
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000548

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40865147      -345274.751    -0.997
   5   1s1/2  1/2  -1   2    -109.40865900       345274.758     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76663106       -23349.234    -1.000
   5   2s1/2  1/2  -1   2      -6.76663736        23349.245     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97754927        -3546.778    -1.000
   5   2p3/2 -1/2  -2   3      -3.97755163        -1182.043    -0.333
   5   2p1/2 -1/2   1   5      -4.00990474        -6010.271     0.333
   5   2p3/2  1/2  -2   3      -3.97755398         1182.476     0.333
   5   2p1/2  1/2   1   3      -4.00990238         6009.837    -0.333
   5   2p3/2  3/2  -2   2      -3.97755634         3546.779     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64546334     -1761353.709    -0.992
   6   1s1/2  1/2  -1   2    -355.64545604      1761353.740     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.15808606      -154128.635    -0.999
   6   2s1/2  1/2  -1   2     -38.15810225       154128.509     0.999
                                                     -0.126     0.000

   6   2p3/2 -3/2  -2  10     -31.29072571       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29072894        -8615.130    -0.333
   6   2p1/2 -1/2   1   5     -31.71372137       -45067.217     0.332
   6   2p3/2  1/2  -2   3     -31.29073217         8615.459     0.333
   6   2p1/2  1/2   1   3     -31.71371827        45066.911    -0.332
   6   2p3/2  3/2  -2   2     -31.29073540        25845.873     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38985792       -21253.669    -1.000
   6   3s1/2  1/2  -1   3      -3.38989881        21253.746     1.000
                                                      0.077    -0.000

   6   3p3/2 -3/2  -2  14      -1.65621836        -2973.849    -1.000
   6   3p3/2 -1/2  -2   3      -1.65623004         -990.680    -0.334
   6   3p1/2 -1/2   1   5      -1.70449106        -5200.518     0.334
   6   3p3/2  1/2  -2   3      -1.65624173          991.896     0.333
   6   3p1/2  1/2   1   3      -1.70447921         5199.274    -0.332
   6   3p3/2  3/2  -2   3      -1.65625342         2973.877     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:  0.00000067

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05292379     -2023733.365    -0.991
   7   1s1/2  1/2  -1   2    -392.05292079      2023733.366     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00888229      -180158.152    -0.998
   7   2s1/2  1/2  -1   3     -43.00901805       180157.394     0.998
                                                     -0.758     0.000

   7   2p3/2 -3/2  -2   9     -35.61287839       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61291348       -10090.263    -0.333
   7   2p1/2 -1/2   1   5     -36.13323669       -53014.805     0.332
   7   2p3/2  1/2  -2   3     -35.61294859        10093.686     0.333
   7   2p1/2  1/2   1   3     -36.13320235        53011.513    -0.332
   7   2p3/2  3/2  -2   2     -35.61298369        30275.858     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95196800       -25411.947    -1.000
   7   3s1/2  1/2  -1   3      -3.95231386        25412.209     1.000
                                                      0.262    -0.000

   7   3p3/2 -3/2  -2  14      -2.03323366        -3605.053    -1.000
   7   3p3/2 -1/2  -2   3      -2.03334499        -1196.222    -0.338
   7   3p1/2 -1/2   1   5      -2.09500751        -6337.592     0.338
   7   3p3/2  1/2  -2   3      -2.03345672         1207.258     0.328
   7   3p1/2  1/2   1   3      -2.09489535         6326.486    -0.328
   7   3p3/2  3/2  -2   3      -2.03356886         3605.123     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.493
                                      (S)            -0.495
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000049

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21794605     -2312161.985    -0.990
   8   1s1/2  1/2  -1   2    -430.21796618      2312161.330     0.990
                                                     -0.655     0.000

   8   2s1/2 -1/2  -1   7     -48.06070216      -209120.860    -0.998
   8   2s1/2  1/2  -1   3     -48.06473937       209098.389     0.998
                                                    -22.471     0.000

   8   2p3/2 -3/2  -2   9     -40.11579550       -35188.575    -0.998
   8   2p3/2 -1/2  -2   4     -40.11684628       -11680.170    -0.337
   8   2p1/2 -1/2   1   5     -40.75149154       -61930.151     0.336
   8   2p3/2  1/2  -2   3     -40.11790046        11778.336     0.328
   8   2p1/2  1/2   1   3     -40.75046069        61835.838    -0.327
   8   2p3/2  3/2  -2   3     -40.11895808        35184.780     0.998
                                                      0.057     0.000

   8   3s1/2 -1/2  -1  11      -4.49631092       -29947.116    -1.000
   8   3s1/2  1/2  -1   3      -4.50578290        29956.841     1.000
                                                      9.725    -0.000

   8   3p3/2 -3/2  -2  13      -2.38881248        -4286.560    -1.000
   8   3p3/2 -1/2  -2   4      -2.39164520        -1308.899    -0.433
   8   3p1/2 -1/2   1   5      -2.47197255        -7689.231     0.433
   8   3p3/2  1/2  -2   4      -2.39469447         1599.912     0.220
   8   3p1/2  1/2   1   4      -2.46890927         7396.020    -0.220
   8   3p3/2  3/2  -2   3      -2.39801904         4288.759     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.343
                                      (S)           -13.402
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000909


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321167556
                  INT       -0.0321167556     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000809825
                  INT       -0.0000809825     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018997
                  INT        0.0000018997     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280811882
                  INT       -0.0280811882     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002002829
                  INT       -0.0002002829     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000522218
                  INT       -0.0000522218     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032181983
                  INT       -0.0032181983     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018813782
                  INT       -0.0018813782     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000425284
                  INT        0.0000425284     RAT   1.0000000000
 IT   4  charge   DNS        0.0132683978
                  INT        0.0132683978     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023284479
                  INT       -0.0023284479     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000023959
                  INT       -0.0000023959     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996840
                  INT       -0.0326996840     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000873181
                  INT       -0.0000873181     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001414
                  INT       -0.0000001414     RAT   0.9999999998
 IT   6  charge   DNS       -0.0482396020
                  INT       -0.0482396020     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004230887
                  INT       -0.0004230887     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130436
                  INT        0.0000130436     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395953160
                  INT       -0.0395953160     RAT   1.0000000000
 IT   7  spin     DNS        0.0001218131
                  INT        0.0001218131     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000335687
                  INT       -0.0000335687     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220345779
                  INT       -0.0220345779     RAT   1.0000000000
 IT   8  spin     DNS        0.0035936503
                  INT        0.0035936503     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001730050
                  INT       -0.0001730050     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000041823
 <SCF>:     TOTDOSEF    31.3332347240  TOTDOSEFX   31.3332347240

 <CHRDNS>:  TOTNOS       9.0000041823  DQ           0.0000041823
 <CHRDNS>:  TOTDOS      31.3332347240  TOTDOSX     31.3332347240


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000418 els.
 E_F CORRECTION     -0.00000013
 NEW FERMI ENERGY    0.69874462


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -0.99 s     -0.00
  p    1.6250   1.5356    0.0070  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0142   0.0005  -0.00090 -0.00001    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0031   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0249   0.0001  -0.00081 -0.00001    -1.00 v+c   -1.00
 E_band         1.28617019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.26 s      0.52
  p    2.7378   0.6657   -0.0116  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9927   2.6026   -0.3486  -0.0052   0.01641 -0.00021    -0.03 cor    0.52
  f    0.3878   0.0666    0.0031   0.0004  -0.00018  0.00001   -0.00
 sum  20.2989   3.8983   -0.3570  -0.0052   0.01637 -0.00023    -1.32 v+c   -0.80
 E_band         2.21300403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.97 s      2.94
  p    2.5593   0.7313   -0.0065  -0.0007   0.00019 -0.00002    -0.01 ns    -0.02
  d   18.2134   3.5911   -0.2082  -0.0292   0.00641  0.00044     0.22 cor    2.93
  f    0.3735   0.0634    0.0030   0.0003  -0.00018  0.00001   -0.00
 sum  21.3217   4.9917   -0.2115  -0.0301   0.00641  0.00043    -2.76 v+c    0.16
 E_band         2.86278842 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0004  -0.0009  -0.00000  0.00000    -5.20 s      6.81
  p    2.4975   0.7718   -0.0039  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1886   4.5998    0.1723  -0.0663  -0.01762  0.00060     0.50 cor    6.78
  f    0.3599   0.0605    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  20.2212   6.0709    0.1716  -0.0681  -0.01760  0.00060    -4.70 v+c    2.08
 E_band         3.49910625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0030   0.0003  -0.00000 -0.00000     0.87 s      0.02
  p    1.5609   1.5397    0.0079  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0066  -0.0009   0.00071 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0963   3.0090    0.0031  -0.0011   0.00064  0.00000     0.88 v+c    0.90
 E_band         1.26769827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0029  -0.0001  -0.00000  0.00000    -0.15 s     -0.02
  p    2.2123   0.7197    0.0053  -0.0008  -0.00018  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1493  -0.0004  -0.00640  0.00008     0.02 cor   -0.02
  f    0.3845   0.0685   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  15.2789   3.9326    0.1564  -0.0016  -0.00650  0.00008    -0.11 v+c   -0.13
 E_band         2.16564508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2260   0.5940    0.0029   0.0000  -0.00000 -0.00000     0.32 s     -0.50
  p    2.1078   0.7788    0.0061  -0.0006  -0.00019  0.00001     0.01 ns     0.00
  d   17.1962   3.5856    0.2438   0.0076  -0.00794 -0.00020    -0.08 cor   -0.49
  f    0.3690   0.0654   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  19.8990   5.0237    0.2517   0.0067  -0.00805 -0.00019     0.26 v+c   -0.23
 E_band         2.80910197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0028   0.0013  -0.00000 -0.00000     7.89 s    -13.40
  p    2.0901   0.8112    0.0037   0.0014  -0.00015 -0.00001    -0.03 ns     0.06
  d   21.2072   4.6074    0.2067   0.1318   0.04685 -0.00173    -1.22 cor  -13.34
  f    0.3544   0.0625   -0.0009  -0.0003   0.00008 -0.00000    0.00
 sum  23.8830   6.1041    0.2123   0.1342   0.04678 -0.00174     6.65 v+c   -6.69
 E_band         3.45939247 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0073           -0.00021
 E_band         4.88607118 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971695945784996     
 <SCF>:   QEL    21.898336320136032     
 <SCF>:   QEL    22.991731961520387     
 <SCF>:   QEL    24.070914676718253     
 <SCF>:   QEL    13.009000926159148     
 <SCF>:   QEL    21.932550541932784     
 <SCF>:   QEL    23.023730178021090     
 <SCF>:   QEL    24.104111495364201     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00606   0.00425
       2   721  22  21.89834  -0.10166  -0.00000    1  -0.00606   0.00425
       3   721  23  22.99173  -0.00827   0.00000    1  -0.00606   0.00425
       4   721  24  24.07091   0.07091   0.00000    1  -0.00606   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00606  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00606  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00606  -0.00425
       8   721  24  24.10411   0.10411  -0.00000    2   0.00606  -0.00425

     total energy       -3090.30107263

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  1.9405D-04     B =  7.7973D-05
     rms-error for type  2:  V =  2.6393D-04     B =  1.4991D-04
     rms-error for type  3:  V =  1.3806D-04     B =  2.4405D-04
     rms-error for type  4:  V =  2.1518D-04     B =  2.1096D-04
     rms-error for type  5:  V =  2.6673D-04     B =  5.5936D-05
     rms-error for type  6:  V =  6.4643D-05     B =  1.7175D-04
     rms-error for type  7:  V =  1.8569D-04     B =  5.0435D-04
     rms-error for type  8:  V =  1.9063D-04     B =  4.3800D-04
     iter.  44     average:  V =  2.6673D-04     B =  5.0435D-04

     execution time for last iteration        11.933 sec


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


 *******************************************************************************
  44 ERR 0.267E-03 0.504E-03 EF  0.69874 -0.00000 D  31.333 M   0.0073  -0.0002
     ETOT      -3090.30107263    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389274     2     2    core     -
          Al     1  13   2  s  1/2      -6.752296     2     4    core     -
          Al     1  13   2  p  1/2      -3.995394
          Al     1  13   2  p  3/2      -3.963069     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625046     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135836     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691665
          Ti     2  22   2  p  3/2     -31.268665     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372760     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688729
          Ti     2  22   3  p  3/2      -1.640615     6    18    core     -

          V      3  23   1  s  1/2    -392.033487     2     2    core     -
          V      3  23   2  s  1/2     -42.988899     2     4    core     -
          V      3  23   2  p  1/2     -36.113248
          V      3  23   2  p  3/2     -35.592956     6    10    core     -
          V      3  23   3  s  1/2      -3.935461     2    12    core     -
          V      3  23   3  p  1/2      -2.079206
          V      3  23   3  p  3/2      -2.017765     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205668     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050978     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739200
          Cr     4  24   2  p  3/2     -40.105607     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490488     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460149
          Cr     4  24   3  p  3/2      -2.383436     6    18    core     -

          Al     5  13   1  s  1/2    -109.408707     2     2    core     -
          Al     5  13   2  s  1/2      -6.766655     2     4    core     -
          Al     5  13   2  p  1/2      -4.009924
          Al     5  13   2  p  3/2      -3.977573     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645640     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158169     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713807
          Ti     6  22   2  p  3/2     -31.290816     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389887     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704493
          Ti     6  22   3  p  3/2      -1.656244     6    18    core     -

          V      7  23   1  s  1/2    -392.053092     2     2    core     -
          V      7  23   2  s  1/2     -43.009019     2     4    core     -
          V      7  23   2  p  1/2     -36.133301
          V      7  23   2  p  3/2     -35.613011     6    10    core     -
          V      7  23   3  s  1/2      -3.952144     2    12    core     -
          V      7  23   3  p  1/2      -2.094955
          V      7  23   3  p  3/2      -2.033405     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218330     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062888     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751168
          Cr     8  24   2  p  3/2     -40.117569     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501055     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470203
          Cr     8  24   3  p  3/2      -2.393423     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38927911      -345271.837    -0.997
   1   1s1/2  1/2  -1   2    -109.38926863       345271.842     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230152       -23338.534    -1.000
   1   2s1/2  1/2  -1   3      -6.75229001        23338.528     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96307523        -3544.218    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307076        -1181.816    -0.333
   1   2p1/2 -1/2   1   5      -3.99539194        -6005.352     0.333
   1   2p3/2  1/2  -2   3      -3.96306629         1180.997     0.334
   1   2p1/2  1/2   1   3      -3.99539641         6006.171    -0.333
   1   2p3/2  3/2  -2   3      -3.96306182         3544.219     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    -355.62504699     -1761355.291    -0.992
   2   1s1/2  1/2  -1   2    -355.62504461      1761355.301     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589288      -154129.371    -0.999
   2   2s1/2  1/2  -1   3     -38.13577861       154129.985     0.999
                                                      0.614    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871100       -25846.338    -0.998
   2   2p3/2 -1/2  -2   3     -31.26868066        -8617.017    -0.333
   2   2p1/2 -1/2   1   5     -31.69164991       -45066.465     0.332
   2   2p3/2  1/2  -2   3     -31.26865031         8613.911     0.333
   2   2p1/2  1/2   1   3     -31.69167967        45069.465    -0.332
   2   2p3/2  3/2  -2   2     -31.26861997        25846.442     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37292534       -21224.959    -1.000
   2   3s1/2  1/2  -1   3      -3.37259554        21224.836     1.000
                                                     -0.123     0.000

   2   3p3/2 -3/2  -2  14      -1.64077673        -2967.239    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066822         -994.741    -0.327
   2   3p1/2 -1/2   1   5      -1.68867488        -5182.893     0.327
   2   3p3/2  1/2  -2   3      -1.64056020          983.517     0.339
   2   3p1/2  1/2   1   3      -1.68878312         5194.147    -0.339
   2   3p3/2  3/2  -2   3      -1.64045266         2967.205     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.497
                                      (S)             0.501
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000219

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03348974     -2023733.256    -0.991
   3   1s1/2  1/2  -1   2    -392.03348500      2023733.357     0.991
                                                      0.101    -0.000

   3   2s1/2 -1/2  -1   7     -42.98926779      -180155.878    -0.998
   3   2s1/2  1/2  -1   3     -42.98853061       180159.931     0.998
                                                      4.053    -0.000

   3   2p3/2 -3/2  -2   9     -35.59324651       -30275.740    -0.998
   3   2p3/2 -1/2  -2   3     -35.59305281       -10101.481    -0.332
   3   2p1/2 -1/2   1   5     -36.11315347       -53004.345     0.331
   3   2p3/2  1/2  -2   3     -35.59285925        10082.605     0.334
   3   2p1/2  1/2   1   3     -36.11334300        53022.527    -0.333
   3   2p3/2  3/2  -2   3     -35.59266583        30276.426     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93641871       -25390.890    -1.000
   3   3s1/2  1/2  -1   3      -3.93450373        25389.615     1.000
                                                     -1.275     0.000

   3   3p3/2 -3/2  -2  14      -2.01870147        -3599.924    -1.000
   3   3p3/2 -1/2  -2   4      -2.01806417        -1232.154    -0.306
   3   3p1/2 -1/2   1   5      -2.07890523        -6290.671     0.306
   3   3p3/2  1/2  -2   4      -2.01743997         1170.438     0.360
   3   3p1/2  1/2   1   4      -2.07953131         6352.680    -0.360
   3   3p3/2  3/2  -2   3      -2.01682812         3599.624     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.864
                                      (S)             2.879
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000549

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20567514     -2312159.504    -0.990
   4   1s1/2  1/2  -1   2    -430.20566009      2312159.843     0.990
                                                      0.339    -0.000

   4   2s1/2 -1/2  -1   7     -48.05199012      -209103.442    -0.998
   4   2s1/2  1/2  -1   3     -48.04996676       209114.690     0.998
                                                     11.248    -0.000

   4   2p3/2 -3/2  -2   9     -40.10640037       -35185.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10587061       -11753.557    -0.330
   4   2p1/2 -1/2   1   5     -40.73894181       -61859.327     0.329
   4   2p3/2  1/2  -2   3     -40.10534171        11704.306     0.335
   4   2p1/2  1/2   1   3     -40.73945905        61906.651    -0.334
   4   2p3/2  3/2  -2   3     -40.10481368        35187.471     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49286360       -29943.202    -1.000
   4   3s1/2  1/2  -1   3      -4.48811196        29938.309     1.000
                                                     -4.893     0.000

   4   3p3/2 -3/2  -2  14      -2.38574515        -4285.208    -1.000
   4   3p3/2 -1/2  -2   4      -2.38414244        -1507.289    -0.278
   4   3p1/2 -1/2   1   5      -2.45943947        -7483.117     0.278
   4   3p3/2  1/2  -2   4      -2.38260547         1361.911     0.385
   4   3p1/2  1/2   1   4      -2.46098348         7629.596    -0.385
   4   3p3/2  3/2  -2   3      -2.38112678         4284.104     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.664
                                      (S)             6.694
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000539

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40870392      -345274.820    -0.997
   5   1s1/2  1/2  -1   2    -109.40871032       345274.828     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665251       -23349.226    -1.000
   5   2s1/2  1/2  -1   2      -6.76665759        23349.237     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757013        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97757198        -1182.090    -0.333
   5   2p1/2 -1/2   1   5      -4.00992461        -6010.227     0.333
   5   2p3/2  1/2  -2   3      -3.97757383         1182.430     0.333
   5   2p1/2  1/2   1   3      -4.00992275         6009.885    -0.333
   5   2p3/2  3/2  -2   2      -3.97757569         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64564316     -1761353.860    -0.992
   6   1s1/2  1/2  -1   2    -355.64563615      1761353.890     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.15816509      -154128.816    -0.999
   6   2s1/2  1/2  -1   2     -38.15817201       154128.743     0.999
                                                     -0.073     0.000

   6   2p3/2 -3/2  -2  10     -31.29081521       -25845.938    -0.998
   6   2p3/2 -1/2  -2   3     -31.29081604        -8615.268    -0.333
   6   2p1/2 -1/2   1   5     -31.71380695       -45067.180     0.332
   6   2p3/2  1/2  -2   6     -31.29081687         8615.352     0.333
   6   2p1/2  1/2   1   3     -31.71380620        45067.110    -0.332
   6   2p3/2  3/2  -2   2     -31.29081770        25845.924     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38987987       -21253.714    -1.000
   6   3s1/2  1/2  -1   3      -3.38989338        21253.783     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  14      -1.65623946        -2973.859    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624215         -991.149    -0.333
   6   3p1/2 -1/2   1   5      -1.70449432        -5200.067     0.333
   6   3p3/2  1/2  -2   3      -1.65624485          991.432     0.333
   6   3p1/2  1/2   1   3      -1.70449148         5199.758    -0.333
   6   3p3/2  3/2  -2   3      -1.65624754         2973.885     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000084

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05309357     -2023733.518    -0.991
   7   1s1/2  1/2  -1   2    -392.05309036      2023733.514     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00893302      -180158.467    -0.998
   7   2s1/2  1/2  -1   3     -43.00910528       180157.504     0.998
                                                     -0.963     0.000

   7   2p3/2 -3/2  -2   9     -35.61294440       -30276.052    -0.998
   7   2p3/2 -1/2  -2   3     -35.61298903       -10089.815    -0.333
   7   2p1/2 -1/2   1   5     -36.13332258       -53015.334     0.332
   7   2p3/2  1/2  -2   3     -35.61303367        10094.167     0.332
   7   2p1/2  1/2   1   3     -36.13327891        53011.147    -0.332
   7   2p3/2  3/2  -2   2     -35.61307831        30275.888     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95192421       -25411.939    -1.000
   7   3s1/2  1/2  -1   3      -3.95236452        25412.272     1.000
                                                      0.333    -0.000

   7   3p3/2 -3/2  -2  14      -2.03319123        -3605.050    -1.000
   7   3p3/2 -1/2  -2   4      -2.03333304        -1194.733    -0.339
   7   3p1/2 -1/2   1   5      -2.09502695        -6339.100     0.339
   7   3p3/2  1/2  -2   3      -2.03347550         1208.805     0.327
   7   3p1/2  1/2   1   3      -2.09488396         6324.943    -0.327
   7   3p3/2  3/2  -2   3      -2.03361863         3605.137     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.630
                                      (S)            -0.633
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000073

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21832040     -2312162.265    -0.990
   8   1s1/2  1/2  -1   2    -430.21834012      2312161.615     0.990
                                                     -0.650     0.000

   8   2s1/2 -1/2  -1   7     -48.06088627      -209121.254    -0.998
   8   2s1/2  1/2  -1   3     -48.06489034       209098.962     0.998
                                                    -22.292     0.000

   8   2p3/2 -3/2  -2   9     -40.11600130       -35188.665    -0.998
   8   2p3/2 -1/2  -2   4     -40.11704344       -11680.604    -0.337
   8   2p1/2 -1/2   1   5     -40.75168211       -61929.952     0.336
   8   2p3/2  1/2  -2   3     -40.11808893        11777.960     0.328
   8   2p1/2  1/2   1   3     -40.75065976        61836.417    -0.327
   8   2p3/2  3/2  -2   3     -40.11913780        35184.900     0.998
                                                      0.057     0.000

   8   3s1/2 -1/2  -1  11      -4.49635906       -29947.264    -1.000
   8   3s1/2  1/2  -1   3      -4.50575111        29956.942     1.000
                                                      9.678    -0.000

   8   3p3/2 -3/2  -2  13      -2.38885956        -4286.590    -1.000
   8   3p3/2 -1/2  -2   4      -2.39166996        -1309.739    -0.432
   8   3p1/2 -1/2   1   5      -2.47196363        -7688.438     0.432
   8   3p3/2  1/2  -2   4      -2.39469348         1598.236     0.221
   8   3p1/2  1/2   1   4      -2.46892617         7397.754    -0.221
   8   3p3/2  3/2  -2   3      -2.39798736         4288.779     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.206
                                      (S)           -13.264
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000899


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321169541
                  INT       -0.0321169541     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000815710
                  INT       -0.0000815710     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019309
                  INT        0.0000019309     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280800629
                  INT       -0.0280800629     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001925287
                  INT       -0.0001925287     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000526695
                  INT       -0.0000526695     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032178082
                  INT       -0.0032178082     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018612222
                  INT       -0.0018612222     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000413513
                  INT        0.0000413513     RAT   1.0000000000
 IT   4  charge   DNS        0.0132688603
                  INT        0.0132688603     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023100434
                  INT       -0.0023100434     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025408
                  INT       -0.0000025408     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326997688
                  INT       -0.0326997688     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000870487
                  INT       -0.0000870487     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001333
                  INT       -0.0000001333     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482396810
                  INT       -0.0482396810     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004259865
                  INT       -0.0004259865     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000128875
                  INT        0.0000128875     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395949503
                  INT       -0.0395949503     RAT   1.0000000000
 IT   7  spin     DNS        0.0001289025
                  INT        0.0001289025     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000347666
                  INT       -0.0000347666     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220371234
                  INT       -0.0220371234     RAT   1.0000000000
 IT   8  spin     DNS        0.0035458242
                  INT        0.0035458242     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001718978
                  INT       -0.0001718978     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000314610
 <SCF>:     TOTDOSEF    31.3331412061  TOTDOSEFX   31.3331412061

 <CHRDNS>:  TOTNOS       9.0000314610  DQ           0.0000314610
 <CHRDNS>:  TOTDOS      31.3331412061  TOTDOSX     31.3331412061


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003146 els.
 E_F CORRECTION     -0.00000100
 NEW FERMI ENERGY    0.69874362


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.00 s      0.00
  p    1.6250   1.5356    0.0067  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0140   0.0005  -0.00090 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0031   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0244   0.0000  -0.00081 -0.00001    -1.01 v+c   -1.01
 E_band         1.28616794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.25 s      0.50
  p    2.7377   0.6657   -0.0120  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9928   2.6026   -0.3468  -0.0050   0.01625 -0.00021    -0.03 cor    0.50
  f    0.3878   0.0666    0.0030   0.0004  -0.00017  0.00001   -0.00
 sum  20.2989   3.8983   -0.3557  -0.0051   0.01620 -0.00023    -1.31 v+c   -0.82
 E_band         2.21299810 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.94 s      2.88
  p    2.5593   0.7313   -0.0069  -0.0007   0.00019 -0.00002    -0.01 ns    -0.02
  d   18.2132   3.5911   -0.2090  -0.0287   0.00650  0.00043     0.22 cor    2.86
  f    0.3735   0.0634    0.0030   0.0003  -0.00018  0.00001   -0.00
 sum  21.3215   4.9917   -0.2127  -0.0297   0.00650  0.00042    -2.74 v+c    0.13
 E_band         2.86278030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.16 s      6.69
  p    2.4974   0.7718   -0.0043  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1884   4.5998    0.1671  -0.0652  -0.01721  0.00059     0.49 cor    6.66
  f    0.3599   0.0605    0.0028   0.0003  -0.00018  0.00001   -0.00
 sum  20.2209   6.0709    0.1660  -0.0670  -0.01719  0.00059    -4.67 v+c    2.00
 E_band         3.49909943 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0030   0.0002  -0.00000 -0.00000     0.84 s      0.02
  p    1.5609   1.5397    0.0077  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0066  -0.0009   0.00069 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0962   3.0090    0.0027  -0.0011   0.00062  0.00000     0.85 v+c    0.87
 E_band         1.26769863 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0029  -0.0001  -0.00000  0.00000    -0.19 s      0.03
  p    2.2122   0.7197    0.0049  -0.0008  -0.00018  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1461  -0.0007  -0.00633  0.00008     0.02 cor    0.03
  f    0.3845   0.0685   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  15.2788   3.9326    0.1527  -0.0018  -0.00643  0.00008    -0.15 v+c   -0.13
 E_band         2.16564820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0029   0.0000  -0.00000 -0.00000     0.39 s     -0.63
  p    2.1078   0.7788    0.0056  -0.0006  -0.00019  0.00001     0.01 ns     0.00
  d   17.1960   3.5856    0.2419   0.0084  -0.00774 -0.00022    -0.09 cor   -0.63
  f    0.3690   0.0654   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  19.8988   5.0237    0.2493   0.0075  -0.00785 -0.00021     0.32 v+c   -0.31
 E_band         2.80910805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0028   0.0013  -0.00000 -0.00000     7.78 s    -13.26
  p    2.0901   0.8112    0.0033   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2080   4.6074    0.2049   0.1305   0.04637 -0.00172    -1.21 cor  -13.21
  f    0.3544   0.0625   -0.0009  -0.0003   0.00008 -0.00000    0.00
 sum  23.8838   6.1041    0.2100   0.1329   0.04630 -0.00173     6.55 v+c   -6.66
 E_band         3.45938100 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3331   9.0000             0.0076           -0.00022
 E_band         4.88606626 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971697688847346     
 <SCF>:   QEL    21.898324292761455     
 <SCF>:   QEL    22.991720830273511     
 <SCF>:   QEL    24.070908237317962     
 <SCF>:   QEL    13.009012785625893     
 <SCF>:   QEL    21.932559389485956     
 <SCF>:   QEL    23.023749930058681     
 <SCF>:   QEL    24.104088810329614     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07091   0.07091  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93256  -0.06744  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02375   0.02375  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10409   0.10409  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107255

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  1.2919D-04     B =  4.8165D-05
     rms-error for type  2:  V =  8.0066D-05     B =  9.2746D-05
     rms-error for type  3:  V =  7.3437D-05     B =  1.8936D-04
     rms-error for type  4:  V =  1.2842D-04     B =  2.2270D-04
     rms-error for type  5:  V =  1.4559D-04     B =  3.3906D-05
     rms-error for type  6:  V =  6.9205D-05     B =  1.2145D-04
     rms-error for type  7:  V =  8.8014D-05     B =  3.7855D-04
     rms-error for type  8:  V =  1.7676D-04     B =  3.7406D-04
     iter.  45     average:  V =  1.7676D-04     B =  3.7855D-04

     execution time for last iteration        11.934 sec


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


 *******************************************************************************
  45 ERR 0.177E-03 0.379E-03 EF  0.69874 -0.00000 D  31.333 M   0.0076  -0.0002
     ETOT      -3090.30107255    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389289     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995397
          Al     1  13   2  p  3/2      -3.963071     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625101     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135862     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691695
          Ti     2  22   2  p  3/2     -31.268695     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372763     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688730
          Ti     2  22   3  p  3/2      -1.640616     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988922     2     4    core     -
          V      3  23   2  p  1/2     -36.113274
          V      3  23   2  p  3/2     -35.592982     6    10    core     -
          V      3  23   3  s  1/2      -3.935462     2    12    core     -
          V      3  23   3  p  1/2      -2.079207
          V      3  23   3  p  3/2      -2.017766     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205748     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051015     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739242
          Cr     4  24   2  p  3/2     -40.105649     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490489     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460151
          Cr     4  24   3  p  3/2      -2.383437     6    18    core     -

          Al     5  13   1  s  1/2    -109.408719     2     2    core     -
          Al     5  13   2  s  1/2      -6.766659     2     4    core     -
          Al     5  13   2  p  1/2      -4.009928
          Al     5  13   2  p  3/2      -3.977577     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645678     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158183     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713824
          Ti     6  22   2  p  3/2     -31.290834     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389887     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704494
          Ti     6  22   3  p  3/2      -1.656244     6    18    core     -

          V      7  23   1  s  1/2    -392.053128     2     2    core     -
          V      7  23   2  s  1/2     -43.009033     2     4    core     -
          V      7  23   2  p  1/2     -36.133317
          V      7  23   2  p  3/2     -35.613028     6    10    core     -
          V      7  23   3  s  1/2      -3.952144     2    12    core     -
          V      7  23   3  p  1/2      -2.094954
          V      7  23   3  p  3/2      -2.033405     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218411     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062923     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751209
          Cr     8  24   2  p  3/2     -40.117610     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501056     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470204
          Cr     8  24   3  p  3/2      -2.393424     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929398      -345271.856    -0.997
   1   1s1/2  1/2  -1   2    -109.38928325       345271.862     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230384       -23338.538    -1.000
   1   2s1/2  1/2  -1   3      -6.75229203        23338.532     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96307778        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307319        -1181.829    -0.333
   1   2p1/2 -1/2   1   5      -3.99539426        -6005.343     0.333
   1   2p3/2  1/2  -2   3      -3.96306859         1180.986     0.334
   1   2p1/2  1/2   1   3      -3.99539886         6006.185    -0.333
   1   2p3/2  3/2  -2   3      -3.96306400         3544.221     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    -355.62510216     -1761355.329    -0.992
   2   1s1/2  1/2  -1   2    -355.62509982      1761355.339     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.13591903      -154129.434    -0.999
   2   2s1/2  1/2  -1   3     -38.13580574       154130.042     0.999
                                                      0.608    -0.000

   2   2p3/2 -3/2  -2  10     -31.26874049       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26871041        -8617.008    -0.333
   2   2p1/2 -1/2   1   5     -31.69168016       -45066.500     0.332
   2   2p3/2  1/2  -2   3     -31.26868032         8613.929     0.333
   2   2p1/2  1/2   1   3     -31.69170966        45069.475    -0.332
   2   2p3/2  3/2  -2   2     -31.26865025        25846.455     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37292605       -21224.988    -1.000
   2   3s1/2  1/2  -1   3      -3.37259919        21224.865     1.000
                                                     -0.123     0.000

   2   3p3/2 -3/2  -2  14      -1.64077683        -2967.244    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066932         -994.690    -0.327
   2   3p1/2 -1/2   1   5      -1.68867704        -5182.955     0.327
   2   3p3/2  1/2  -2   3      -1.64056228          983.569     0.339
   2   3p1/2  1/2   1   3      -1.68878429         5194.107    -0.339
   2   3p3/2  3/2  -2   3      -1.64045571         2967.211     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:  0.00000216

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353781     -2023733.291    -0.991
   3   1s1/2  1/2  -1   2    -392.03353307      2023733.392     0.991
                                                      0.100    -0.000

   3   2s1/2 -1/2  -1   7     -42.98928866      -180155.947    -0.998
   3   2s1/2  1/2  -1   3     -42.98855608       180159.975     0.998
                                                      4.028    -0.000

   3   2p3/2 -3/2  -2   9     -35.59327078       -30275.754    -0.998
   3   2p3/2 -1/2  -2   3     -35.59307829       -10101.426    -0.332
   3   2p1/2 -1/2   1   5     -36.11318038       -53004.423     0.331
   3   2p3/2  1/2  -2   3     -35.59288594        10082.668     0.334
   3   2p1/2  1/2   1   3     -36.11336873        53022.492    -0.333
   3   2p3/2  3/2  -2   3     -35.59269373        30276.436     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93641396       -25390.909    -1.000
   3   3s1/2  1/2  -1   3      -3.93451093        25389.642     1.000
                                                     -1.266     0.000

   3   3p3/2 -3/2  -2  14      -2.01869655        -3599.928    -1.000
   3   3p3/2 -1/2  -2   4      -2.01806329        -1231.945    -0.306
   3   3p1/2 -1/2   1   5      -2.07890801        -6290.889     0.306
   3   3p3/2  1/2  -2   4      -2.01744299         1170.615     0.360
   3   3p1/2  1/2   1   4      -2.07953020         6352.512    -0.360
   3   3p3/2  3/2  -2   3      -2.01683487         3599.630     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.846
                                      (S)             2.862
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000546

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20575516     -2312159.564    -0.990
   4   1s1/2  1/2  -1   2    -430.20574013      2312159.900     0.990
                                                      0.337    -0.000

   4   2s1/2 -1/2  -1   7     -48.05202019      -209103.582    -0.998
   4   2s1/2  1/2  -1   3     -48.05000942       209114.758     0.998
                                                     11.177    -0.000

   4   2p3/2 -3/2  -2   9     -40.10643720       -35185.601    -0.998
   4   2p3/2 -1/2  -2   3     -40.10591073       -11753.411    -0.330
   4   2p1/2 -1/2   1   5     -40.73898561       -61859.514     0.329
   4   2p3/2  1/2  -2   3     -40.10538511        11704.465     0.335
   4   2p1/2  1/2   1   3     -40.73949963        61906.544    -0.334
   4   2p3/2  3/2  -2   3     -40.10486035        35187.488     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49285040       -29943.210    -1.000
   4   3s1/2  1/2  -1   3      -4.48812749        29938.357     1.000
                                                     -4.853     0.000

   4   3p3/2 -3/2  -2  14      -2.38573239        -4285.209    -1.000
   4   3p3/2 -1/2  -2   4      -2.38413964        -1506.778    -0.278
   4   3p1/2 -1/2   1   5      -2.45944450        -7483.644     0.278
   4   3p3/2  1/2  -2   4      -2.38261184         1362.274     0.385
   4   3p1/2  1/2   1   4      -2.46097929         7629.241    -0.385
   4   3p3/2  3/2  -2   3      -2.38114164         4284.114     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.631
                                      (S)             6.661
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000537

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40871563      -345274.837    -0.997
   5   1s1/2  1/2  -1   2    -109.40872174       345274.845     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665700       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666176        23349.235     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757447        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97757619        -1182.102    -0.333
   5   2p1/2 -1/2   1   5      -4.00992869        -6010.215     0.333
   5   2p3/2  1/2  -2   3      -3.97757792         1182.418     0.333
   5   2p1/2  1/2   1   3      -4.00992696         6009.897    -0.333
   5   2p3/2  3/2  -2   2      -3.97757964         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568115     -1761353.893    -0.992
   6   1s1/2  1/2  -1   2    -355.64567421      1761353.923     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818106      -154128.855    -0.999
   6   2s1/2  1/2  -1   2     -38.15818547       154128.796     0.999
                                                     -0.059     0.000

   6   2p3/2 -3/2  -2  10     -31.29083343       -25845.947    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083361        -8615.305    -0.333
   6   2p1/2 -1/2   1   5     -31.71382407       -45067.166     0.332
   6   2p3/2  1/2  -2   7     -31.29083380         8615.322     0.333
   6   2p1/2  1/2   1   3     -31.71382396        45067.160    -0.332
   6   2p3/2  3/2  -2   1     -31.29083398        25845.936     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38988427       -21253.721    -1.000
   6   3s1/2  1/2  -1   3      -3.38989037        21253.788     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624374        -2973.861    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624400         -991.276    -0.333
   6   3p1/2 -1/2   1   5      -1.70449376        -5199.943     0.333
   6   3p3/2  1/2  -2   3      -1.65624426          991.306     0.333
   6   3p1/2  1/2   1   3      -1.70449335         5199.887    -0.333
   6   3p3/2  3/2  -2   2      -1.65624452         2973.886     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.038
                                      (S)             0.038
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05312976     -2023733.553    -0.991
   7   1s1/2  1/2  -1   2    -392.05312650      2023733.547     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00894174      -180158.542    -0.998
   7   2s1/2  1/2  -1   3     -43.00912408       180157.523     0.998
                                                     -1.019     0.000

   7   2p3/2 -3/2  -2   9     -35.61295673       -30276.067    -0.998
   7   2p3/2 -1/2  -2   3     -35.61300399       -10089.690    -0.333
   7   2p1/2 -1/2   1   5     -36.13334035       -53015.475     0.332
   7   2p3/2  1/2  -2   3     -35.61305126        10094.299     0.332
   7   2p1/2  1/2   1   3     -36.13329410        53011.042    -0.332
   7   2p3/2  3/2  -2   2     -35.61309854        30275.894     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95191067       -25411.933    -1.000
   7   3s1/2  1/2  -1   3      -3.95237705        25412.285     1.000
                                                      0.353    -0.000

   7   3p3/2 -3/2  -2  14      -2.03317811        -3605.049    -1.000
   7   3p3/2 -1/2  -2   4      -2.03332832        -1194.323    -0.340
   7   3p1/2 -1/2   1   5      -2.09503092        -6339.514     0.340
   7   3p3/2  1/2  -2   3      -2.03347927         1209.233     0.327
   7   3p1/2  1/2   1   3      -2.09487941         6324.514    -0.326
   7   3p3/2  3/2  -2   3      -2.03363097         3605.140     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.668
                                      (S)            -0.672
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000079

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21840125     -2312162.327    -0.990
   8   1s1/2  1/2  -1   2    -430.21842086      2312161.678     0.990
                                                     -0.649     0.000

   8   2s1/2 -1/2  -1   7     -48.06092664      -209121.333    -0.998
   8   2s1/2  1/2  -1   3     -48.06492042       209099.097     0.998
                                                    -22.236     0.000

   8   2p3/2 -3/2  -2   9     -40.11604615       -35188.684    -0.998
   8   2p3/2 -1/2  -2   4     -40.11708560       -11680.735    -0.337
   8   2p1/2 -1/2   1   5     -40.75172204       -61929.873     0.336
   8   2p3/2  1/2  -2   3     -40.11812840        11777.841     0.328
   8   2p1/2  1/2   1   3     -40.75070232        61836.580    -0.327
   8   2p3/2  3/2  -2   3     -40.11917456        35184.928     0.998
                                                      0.057     0.000

   8   3s1/2 -1/2  -1  11      -4.49637208       -29947.295    -1.000
   8   3s1/2  1/2  -1   3      -4.50573942        29956.957     1.000
                                                      9.662    -0.000

   8   3p3/2 -3/2  -2  13      -2.38887236        -4286.597    -1.000
   8   3p3/2 -1/2  -2   4      -2.39167588        -1309.998    -0.432
   8   3p1/2 -1/2   1   5      -2.47195912        -7688.187     0.432
   8   3p3/2  1/2  -2   4      -2.39469145         1597.719     0.222
   8   3p1/2  1/2   1   4      -2.46892963         7398.282    -0.222
   8   3p3/2  3/2  -2   3      -2.39797588         4288.782     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.165
                                      (S)           -13.223
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000896


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321167493
                  INT       -0.0321167493     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000817211
                  INT       -0.0000817211     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019390
                  INT        0.0000019390     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280815934
                  INT       -0.0280815934     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001902098
                  INT       -0.0001902098     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000527848
                  INT       -0.0000527848     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032182149
                  INT       -0.0032182149     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018551616
                  INT       -0.0018551616     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000410163
                  INT        0.0000410163     RAT   1.0000000000
 IT   4  charge   DNS        0.0132699113
                  INT        0.0132699113     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023044185
                  INT       -0.0023044185     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025759
                  INT       -0.0000025759     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996827
                  INT       -0.0326996827     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000869481
                  INT       -0.0000869481     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001313
                  INT       -0.0000001313     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482395527
                  INT       -0.0482395527     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004266917
                  INT       -0.0004266917     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000128440
                  INT        0.0000128440     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395945422
                  INT       -0.0395945422     RAT   1.0000000000
 IT   7  spin     DNS        0.0001307965
                  INT        0.0001307965     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000350834
                  INT       -0.0000350834     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220371723
                  INT       -0.0220371723     RAT   1.0000000000
 IT   8  spin     DNS        0.0035316481
                  INT        0.0035316481     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001715412
                  INT       -0.0001715412     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999892598
 <SCF>:     TOTDOSEF    31.3335784199  TOTDOSEFX   31.3335784199

 <CHRDNS>:  TOTNOS       8.9999892598  DQ          -0.0000107402
 <CHRDNS>:  TOTDOS      31.3335784199  TOTDOSX     31.3335784199


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001074 els.
 E_F CORRECTION      0.00000034
 NEW FERMI ENERGY    0.69874396


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.00 s      0.00
  p    1.6250   1.5356    0.0066  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0140   0.0005  -0.00090 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0031   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0243   0.0000  -0.00081 -0.00001    -1.01 v+c   -1.01
 E_band         1.28616925 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.25 s      0.50
  p    2.7378   0.6657   -0.0121  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9930   2.6026   -0.3462  -0.0050   0.01620 -0.00021    -0.03 cor    0.49
  f    0.3878   0.0666    0.0030   0.0004  -0.00017  0.00001   -0.00
 sum  20.2992   3.8983   -0.3552  -0.0051   0.01615 -0.00023    -1.31 v+c   -0.82
 E_band         2.21299556 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.93 s      2.86
  p    2.5593   0.7313   -0.0070  -0.0007   0.00019 -0.00002    -0.01 ns    -0.02
  d   18.2136   3.5911   -0.2092  -0.0286   0.00652  0.00042     0.21 cor    2.85
  f    0.3735   0.0634    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  21.3219   4.9917   -0.2130  -0.0295   0.00652  0.00041    -2.73 v+c    0.12
 E_band         2.86278230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.14 s      6.66
  p    2.4975   0.7718   -0.0044  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1887   4.5998    0.1656  -0.0649  -0.01710  0.00059     0.49 cor    6.63
  f    0.3599   0.0605    0.0028   0.0003  -0.00018  0.00001   -0.00
 sum  20.2213   6.0709    0.1643  -0.0667  -0.01708  0.00058    -4.65 v+c    1.98
 E_band         3.49910648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0030   0.0002  -0.00000 -0.00000     0.83 s      0.02
  p    1.5609   1.5397    0.0076  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0067  -0.0009   0.00068 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0963   3.0090    0.0026  -0.0011   0.00061  0.00000     0.84 v+c    0.86
 E_band         1.26770071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0028  -0.0001  -0.00000  0.00000    -0.21 s      0.04
  p    2.2123   0.7197    0.0047  -0.0008  -0.00018  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1452  -0.0007  -0.00631  0.00008     0.02 cor    0.04
  f    0.3845   0.0685   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  15.2789   3.9326    0.1516  -0.0019  -0.00641  0.00008    -0.17 v+c   -0.13
 E_band         2.16565005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0029   0.0000  -0.00000 -0.00000     0.41 s     -0.67
  p    2.1078   0.7788    0.0055  -0.0006  -0.00019  0.00001     0.01 ns     0.00
  d   17.1961   3.5856    0.2413   0.0086  -0.00768 -0.00022    -0.09 cor   -0.67
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8989   5.0237    0.2485   0.0078  -0.00779 -0.00022     0.34 v+c   -0.33
 E_band         2.80910686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0028   0.0013  -0.00000 -0.00000     7.75 s    -13.22
  p    2.0901   0.8112    0.0032   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2083   4.6074    0.2043   0.1301   0.04622 -0.00172    -1.20 cor  -13.17
  f    0.3544   0.0625   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  23.8841   6.1041    0.2094   0.1325   0.04615 -0.00173     6.52 v+c   -6.64
 E_band         3.45937881 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3336   9.0000             0.0076           -0.00022
 E_band         4.88606888 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971699224497049     
 <SCF>:   QEL    21.898316661507426     
 <SCF>:   QEL    22.991721142683428     
 <SCF>:   QEL    24.070917146204572     
 <SCF>:   QEL    13.009017388408363     
 <SCF>:   QEL    21.932560553919643     
 <SCF>:   QEL    23.023746204069713     
 <SCF>:   QEL    24.104080170626375     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00902   0.00902  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93256  -0.06744  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02375   0.02375  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10408   0.10408   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107251

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  1.0088D-04     B =  4.0589D-05
     rms-error for type  2:  V =  9.6429D-05     B =  7.8277D-05
     rms-error for type  3:  V =  7.7418D-05     B =  1.7501D-04
     rms-error for type  4:  V =  5.0182D-05     B =  2.2676D-04
     rms-error for type  5:  V =  1.8066D-04     B =  2.8797D-05
     rms-error for type  6:  V =  9.4052D-05     B =  1.0750D-04
     rms-error for type  7:  V =  6.7572D-05     B =  3.4381D-04
     rms-error for type  8:  V =  2.5406D-04     B =  3.5897D-04
     iter.  46     average:  V =  2.5406D-04     B =  3.5897D-04

     execution time for last iteration        11.931 sec


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


 *******************************************************************************
  46 ERR 0.254E-03 0.359E-03 EF  0.69874  0.00000 D  31.334 M   0.0076  -0.0002
     ETOT      -3090.30107251    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389284     2     2    core     -
          Al     1  13   2  s  1/2      -6.752297     2     4    core     -
          Al     1  13   2  p  1/2      -3.995395
          Al     1  13   2  p  3/2      -3.963070     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625083     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135853     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691684
          Ti     2  22   2  p  3/2     -31.268685     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372761     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688729
          Ti     2  22   3  p  3/2      -1.640615     6    18    core     -

          V      3  23   1  s  1/2    -392.033520     2     2    core     -
          V      3  23   2  s  1/2     -42.988914     2     4    core     -
          V      3  23   2  p  1/2     -36.113265
          V      3  23   2  p  3/2     -35.592973     6    10    core     -
          V      3  23   3  s  1/2      -3.935461     2    12    core     -
          V      3  23   3  p  1/2      -2.079205
          V      3  23   3  p  3/2      -2.017765     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205725     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739229
          Cr     4  24   2  p  3/2     -40.105636     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490487     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460149
          Cr     4  24   3  p  3/2      -2.383436     6    18    core     -

          Al     5  13   1  s  1/2    -109.408716     2     2    core     -
          Al     5  13   2  s  1/2      -6.766658     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645666     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158178     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713818
          Ti     6  22   2  p  3/2     -31.290827     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389886     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704492
          Ti     6  22   3  p  3/2      -1.656243     6    18    core     -

          V      7  23   1  s  1/2    -392.053118     2     2    core     -
          V      7  23   2  s  1/2     -43.009028     2     4    core     -
          V      7  23   2  p  1/2     -36.133312
          V      7  23   2  p  3/2     -35.613022     6    10    core     -
          V      7  23   3  s  1/2      -3.952143     2    12    core     -
          V      7  23   3  p  1/2      -2.094954
          V      7  23   3  p  3/2      -2.033404     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218388     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062913     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751197
          Cr     8  24   2  p  3/2     -40.117598     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501055     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470203
          Cr     8  24   3  p  3/2      -2.393423     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38928962      -345271.852    -0.997
   1   1s1/2  1/2  -1   2    -109.38927891       345271.858     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230261       -23338.536    -1.000
   1   2s1/2  1/2  -1   3      -6.75229084        23338.531     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96307646        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307188        -1181.827    -0.333
   1   2p1/2 -1/2   1   5      -3.99539296        -6005.343     0.333
   1   2p3/2  1/2  -2   3      -3.96306730         1180.987     0.334
   1   2p1/2  1/2   1   3      -3.99539754         6006.183    -0.333
   1   2p3/2  3/2  -2   3      -3.96306272         3544.220     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    -355.62508408     -1761355.318    -0.992
   2   1s1/2  1/2  -1   2    -355.62508174      1761355.328     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.13590939      -154129.416    -0.999
   2   2s1/2  1/2  -1   3     -38.13579605       154130.025     0.999
                                                      0.609    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872988       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26869978        -8617.007    -0.333
   2   2p1/2 -1/2   1   5     -31.69166945       -45066.493     0.332
   2   2p3/2  1/2  -2   3     -31.26866968         8613.927     0.333
   2   2p1/2  1/2   1   3     -31.69169896        45069.469    -0.332
   2   2p3/2  3/2  -2   2     -31.26863959        25846.451     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37292431       -21224.977    -1.000
   2   3s1/2  1/2  -1   3      -3.37259731        21224.854     1.000
                                                     -0.123     0.000

   2   3p3/2 -3/2  -2  14      -1.64077537        -2967.242    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066781         -994.692    -0.327
   2   3p1/2 -1/2   1   5      -1.68867544        -5182.949     0.327
   2   3p3/2  1/2  -2   3      -1.64056072          983.566     0.339
   2   3p1/2  1/2   1   3      -1.68878275         5194.106    -0.339
   2   3p3/2  3/2  -2   3      -1.64045411         2967.208     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:  0.00000216

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352268     -2023733.282    -0.991
   3   1s1/2  1/2  -1   2    -392.03351794      2023733.382     0.991
                                                      0.100    -0.000

   3   2s1/2 -1/2  -1   7     -42.98928070      -180155.931    -0.998
   3   2s1/2  1/2  -1   3     -42.98854802       180159.959     0.998
                                                      4.028    -0.000

   3   2p3/2 -3/2  -2   9     -35.59326197       -30275.751    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306945       -10101.427    -0.332
   3   2p1/2 -1/2   1   5     -36.11317144       -53004.416     0.331
   3   2p3/2  1/2  -2   3     -35.59287708        10082.665     0.334
   3   2p1/2  1/2   1   3     -36.11335982        53022.487    -0.333
   3   2p3/2  3/2  -2   3     -35.59268484        30276.433     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93641276       -25390.899    -1.000
   3   3s1/2  1/2  -1   3      -3.93450948        25389.633     1.000
                                                     -1.267     0.000

   3   3p3/2 -3/2  -2  14      -2.01869551        -3599.926    -1.000
   3   3p3/2 -1/2  -2   4      -2.01806217        -1231.949    -0.306
   3   3p1/2 -1/2   1   5      -2.07890678        -6290.882     0.306
   3   3p3/2  1/2  -2   4      -2.01744179         1170.610     0.360
   3   3p1/2  1/2   1   4      -2.07952905         6352.512    -0.360
   3   3p3/2  3/2  -2   3      -2.01683359         3599.628     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.846
                                      (S)             2.862
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000546

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20573226     -2312159.548    -0.990
   4   1s1/2  1/2  -1   2    -430.20571724      2312159.884     0.990
                                                      0.337    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200907      -209103.554    -0.998
   4   2s1/2  1/2  -1   3     -48.04999817       209114.731     0.998
                                                     11.177    -0.000

   4   2p3/2 -3/2  -2   9     -40.10642463       -35185.595    -0.998
   4   2p3/2 -1/2  -2   3     -40.10589813       -11753.410    -0.330
   4   2p1/2 -1/2   1   5     -40.73897286       -61859.502     0.329
   4   2p3/2  1/2  -2   3     -40.10537248        11704.461     0.335
   4   2p1/2  1/2   1   3     -40.73948692        61906.535    -0.334
   4   2p3/2  3/2  -2   3     -40.10484769        35187.482     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49284905       -29943.200    -1.000
   4   3s1/2  1/2  -1   3      -4.48812594        29938.346     1.000
                                                     -4.855     0.000

   4   3p3/2 -3/2  -2  14      -2.38573113        -4285.207    -1.000
   4   3p3/2 -1/2  -2   4      -2.38413833        -1506.780    -0.278
   4   3p1/2 -1/2   1   5      -2.45944310        -7483.637     0.278
   4   3p3/2  1/2  -2   4      -2.38261047         1362.271     0.385
   4   3p1/2  1/2   1   4      -2.46097794         7629.239    -0.385
   4   3p3/2  3/2  -2   3      -2.38114023         4284.112     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.630
                                      (S)             6.660
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000537

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40871251      -345274.834    -0.997
   5   1s1/2  1/2  -1   2    -109.40871864       345274.842     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665536       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666015        23349.235     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757286        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97757459        -1182.101    -0.333
   5   2p1/2 -1/2   1   5      -4.00992710        -6010.216     0.333
   5   2p3/2  1/2  -2   3      -3.97757633         1182.419     0.333
   5   2p1/2  1/2   1   3      -4.00992536         6009.896    -0.333
   5   2p3/2  3/2  -2   2      -3.97757806         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64566939     -1761353.885    -0.992
   6   1s1/2  1/2  -1   2    -355.64566246      1761353.915     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.15817535      -154128.843    -0.999
   6   2s1/2  1/2  -1   2     -38.15817992       154128.783     0.999
                                                     -0.060     0.000

   6   2p3/2 -3/2  -2  10     -31.29082706       -25845.944    -0.998
   6   2p3/2 -1/2  -2   3     -31.29082729        -8615.302    -0.333
   6   2p1/2 -1/2   1   5     -31.71381773       -45067.163     0.332
   6   2p3/2  1/2  -2   6     -31.29082751         8615.324     0.333
   6   2p1/2  1/2   1   3     -31.71381758        45067.153    -0.332
   6   2p3/2  3/2  -2   1     -31.29082773        25845.933     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38988266       -21253.717    -1.000
   6   3s1/2  1/2  -1   3      -3.38988921        21253.784     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624224        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624265         -991.268    -0.333
   6   3p1/2 -1/2   1   5      -1.70449253        -5199.949     0.333
   6   3p3/2  1/2  -2   3      -1.65624306          991.314     0.333
   6   3p1/2  1/2   1   3      -1.70449198         5199.878    -0.333
   6   3p3/2  3/2  -2   2      -1.65624347         2973.885     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05311956     -2023733.544    -0.991
   7   1s1/2  1/2  -1   2    -392.05311630      2023733.539     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00893745      -180158.529    -0.998
   7   2s1/2  1/2  -1   3     -43.00911935       180157.513     0.998
                                                     -1.016     0.000

   7   2p3/2 -3/2  -2   9     -35.61295175       -30276.064    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299890       -10089.694    -0.333
   7   2p1/2 -1/2   1   5     -36.13333509       -53015.465     0.332
   7   2p3/2  1/2  -2   3     -35.61304606        10094.293     0.332
   7   2p1/2  1/2   1   3     -36.13328896        53011.043    -0.332
   7   2p3/2  3/2  -2   2     -35.61309322        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95191051       -25411.931    -1.000
   7   3s1/2  1/2  -1   3      -3.95237577        25412.282     1.000
                                                      0.352    -0.000

   7   3p3/2 -3/2  -2  14      -2.03317796        -3605.048    -1.000
   7   3p3/2 -1/2  -2   4      -2.03332781        -1194.340    -0.340
   7   3p1/2 -1/2   1   5      -2.09503002        -6339.495     0.340
   7   3p3/2  1/2  -2   3      -2.03347840         1209.215     0.327
   7   3p1/2  1/2   1   3      -2.09487888         6324.532    -0.326
   7   3p3/2  3/2  -2   3      -2.03362972         3605.139     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.666
                                      (S)            -0.670
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000079

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21837860     -2312162.310    -0.990
   8   1s1/2  1/2  -1   2    -430.21839822      2312161.661     0.990
                                                     -0.649     0.000

   8   2s1/2 -1/2  -1   7     -48.06091632      -209121.303    -0.998
   8   2s1/2  1/2  -1   3     -48.06490948       209099.071     0.998
                                                    -22.232     0.000

   8   2p3/2 -3/2  -2   9     -40.11603430       -35188.677    -0.998
   8   2p3/2 -1/2  -2   4     -40.11707360       -11680.740    -0.337
   8   2p1/2 -1/2   1   5     -40.75170975       -61929.856     0.336
   8   2p3/2  1/2  -2   3     -40.11811623        11777.831     0.328
   8   2p1/2  1/2   1   3     -40.75069019        61836.577    -0.327
   8   2p3/2  3/2  -2   3     -40.11916223        35184.923     0.998
                                                      0.057     0.000

   8   3s1/2 -1/2  -1  11      -4.49637173       -29947.287    -1.000
   8   3s1/2  1/2  -1   3      -4.50573767        29956.946     1.000
                                                      9.659    -0.000

   8   3p3/2 -3/2  -2  13      -2.38887207        -4286.595    -1.000
   8   3p3/2 -1/2  -2   4      -2.39167521        -1310.012    -0.432
   8   3p1/2 -1/2   1   5      -2.47195784        -7688.169     0.432
   8   3p3/2  1/2  -2   4      -2.39469035         1597.690     0.222
   8   3p1/2  1/2   1   4      -2.46892878         7398.308    -0.222
   8   3p3/2  3/2  -2   3      -2.39797426         4288.779     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.164
                                      (S)           -13.222
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000896


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321167465
                  INT       -0.0321167465     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000817001
                  INT       -0.0000817001     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019382
                  INT        0.0000019382     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280816141
                  INT       -0.0280816141     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001902572
                  INT       -0.0001902572     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000527663
                  INT       -0.0000527663     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032183191
                  INT       -0.0032183191     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018550010
                  INT       -0.0018550010     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000410231
                  INT        0.0000410231     RAT   1.0000000000
 IT   4  charge   DNS        0.0132698514
                  INT        0.0132698514     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023041366
                  INT       -0.0023041366     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025696
                  INT       -0.0000025696     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996858
                  INT       -0.0326996858     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000869330
                  INT       -0.0000869330     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001316
                  INT       -0.0000001316     RAT   1.0000000004
 IT   6  charge   DNS       -0.0482395309
                  INT       -0.0482395309     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004265708
                  INT       -0.0004265708     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000128433
                  INT        0.0000128433     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395944431
                  INT       -0.0395944431     RAT   1.0000000000
 IT   7  spin     DNS        0.0001306835
                  INT        0.0001306835     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000350612
                  INT       -0.0000350612     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220369581
                  INT       -0.0220369581     RAT   1.0000000000
 IT   8  spin     DNS        0.0035313699
                  INT        0.0035313699     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001715111
                  INT       -0.0001715111     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999858456
 <SCF>:     TOTDOSEF    31.3335822121  TOTDOSEFX   31.3335822121

 <CHRDNS>:  TOTNOS       8.9999858456  DQ          -0.0000141544
 <CHRDNS>:  TOTDOS      31.3335822121  TOTDOSX     31.3335822121


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001415 els.
 E_F CORRECTION      0.00000045
 NEW FERMI ENERGY    0.69874442


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.00 s      0.00
  p    1.6250   1.5356    0.0066  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0140   0.0005  -0.00090 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0031   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0243   0.0000  -0.00081 -0.00001    -1.01 v+c   -1.01
 E_band         1.28617064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.25 s      0.50
  p    2.7378   0.6657   -0.0121  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9930   2.6026   -0.3461  -0.0050   0.01620 -0.00021    -0.03 cor    0.49
  f    0.3878   0.0666    0.0030   0.0004  -0.00017  0.00001   -0.00
 sum  20.2991   3.8983   -0.3551  -0.0051   0.01615 -0.00023    -1.31 v+c   -0.82
 E_band         2.21299811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.93 s      2.86
  p    2.5593   0.7313   -0.0070  -0.0007   0.00019 -0.00002    -0.01 ns    -0.02
  d   18.2136   3.5911   -0.2091  -0.0286   0.00652  0.00042     0.21 cor    2.85
  f    0.3735   0.0634    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  21.3219   4.9917   -0.2130  -0.0295   0.00652  0.00041    -2.73 v+c    0.12
 E_band         2.86278418 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.14 s      6.66
  p    2.4975   0.7718   -0.0044  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1888   4.5998    0.1656  -0.0649  -0.01710  0.00059     0.49 cor    6.63
  f    0.3599   0.0605    0.0028   0.0003  -0.00018  0.00001   -0.00
 sum  20.2214   6.0709    0.1644  -0.0667  -0.01708  0.00058    -4.65 v+c    1.98
 E_band         3.49910510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0030   0.0002  -0.00000 -0.00000     0.83 s      0.02
  p    1.5609   1.5397    0.0076  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0067  -0.0009   0.00068 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0963   3.0090    0.0026  -0.0011   0.00061  0.00000     0.84 v+c    0.86
 E_band         1.26770195 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0028  -0.0001  -0.00000  0.00000    -0.21 s      0.04
  p    2.2123   0.7197    0.0048  -0.0008  -0.00018  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1452  -0.0007  -0.00631  0.00008     0.02 cor    0.04
  f    0.3845   0.0685   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  15.2789   3.9326    0.1516  -0.0019  -0.00641  0.00008    -0.17 v+c   -0.13
 E_band         2.16565008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0029   0.0000  -0.00000 -0.00000     0.41 s     -0.67
  p    2.1078   0.7788    0.0055  -0.0006  -0.00019  0.00001     0.01 ns     0.00
  d   17.1961   3.5856    0.2413   0.0086  -0.00768 -0.00022    -0.09 cor   -0.67
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8989   5.0237    0.2485   0.0078  -0.00779 -0.00022     0.34 v+c   -0.33
 E_band         2.80910967 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0028   0.0013  -0.00000 -0.00000     7.75 s    -13.22
  p    2.0901   0.8112    0.0032   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2083   4.6074    0.2043   0.1301   0.04622 -0.00172    -1.20 cor  -13.16
  f    0.3544   0.0625   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  23.8841   6.1041    0.2093   0.1325   0.04615 -0.00173     6.52 v+c   -6.64
 E_band         3.45938392 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3336   9.0000             0.0076           -0.00022
 E_band         4.88607190 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971699987901715     
 <SCF>:   QEL    21.898319277503280     
 <SCF>:   QEL    22.991721871799218     
 <SCF>:   QEL    24.070910855158932     
 <SCF>:   QEL    13.009017317744187     
 <SCF>:   QEL    21.932558237293751     
 <SCF>:   QEL    23.023747777646584     
 <SCF>:   QEL    24.104085969224300     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07091   0.07091   0.00000    1  -0.00607   0.00425
       5   721  13  13.00902   0.00902   0.00000    2   0.00607  -0.00425
       6   721  22  21.93256  -0.06744   0.00000    2   0.00607  -0.00425
       7   721  23  23.02375   0.02375   0.00000    2   0.00607  -0.00425
       8   721  24  24.10409   0.10409   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107252

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750818
 *******************************************************************************

     rms-error for type  1:  V =  1.1780D-04     B =  4.1356D-05
     rms-error for type  2:  V =  5.9592D-05     B =  7.9929D-05
     rms-error for type  3:  V =  6.2238D-05     B =  1.7621D-04
     rms-error for type  4:  V =  9.2521D-05     B =  2.2516D-04
     rms-error for type  5:  V =  1.7128D-04     B =  2.9429D-05
     rms-error for type  6:  V =  5.7727D-05     B =  1.0806D-04
     rms-error for type  7:  V =  7.2857D-05     B =  3.4529D-04
     rms-error for type  8:  V =  1.9067D-04     B =  3.6118D-04
     iter.  47     average:  V =  1.9067D-04     B =  3.6118D-04

     execution time for last iteration        11.946 sec


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


 *******************************************************************************
  47 ERR 0.191E-03 0.361E-03 EF  0.69874  0.00000 D  31.334 M   0.0076  -0.0002
     ETOT      -3090.30107252    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389288     2     2    core     -
          Al     1  13   2  s  1/2      -6.752296     2     4    core     -
          Al     1  13   2  p  1/2      -3.995395
          Al     1  13   2  p  3/2      -3.963069     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625094     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135857     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691689
          Ti     2  22   2  p  3/2     -31.268689     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372760     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688727
          Ti     2  22   3  p  3/2      -1.640614     6    18    core     -

          V      3  23   1  s  1/2    -392.033531     2     2    core     -
          V      3  23   2  s  1/2     -42.988918     2     4    core     -
          V      3  23   2  p  1/2     -36.113270
          V      3  23   2  p  3/2     -35.592978     6    10    core     -
          V      3  23   3  s  1/2      -3.935460     2    12    core     -
          V      3  23   3  p  1/2      -2.079204
          V      3  23   3  p  3/2      -2.017763     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205746     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051013     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739240
          Cr     4  24   2  p  3/2     -40.105647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490487     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460148
          Cr     4  24   3  p  3/2      -2.383435     6    18    core     -

          Al     5  13   1  s  1/2    -109.408719     2     2    core     -
          Al     5  13   2  s  1/2      -6.766658     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977576     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645675     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158180     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713820
          Ti     6  22   2  p  3/2     -31.290830     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389885     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704491
          Ti     6  22   3  p  3/2      -1.656242     6    18    core     -

          V      7  23   1  s  1/2    -392.053128     2     2    core     -
          V      7  23   2  s  1/2     -43.009031     2     4    core     -
          V      7  23   2  p  1/2     -36.133316
          V      7  23   2  p  3/2     -35.613026     6    10    core     -
          V      7  23   3  s  1/2      -3.952142     2    12    core     -
          V      7  23   3  p  1/2      -2.094952
          V      7  23   3  p  3/2      -2.033403     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218410     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062922     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751207
          Cr     8  24   2  p  3/2     -40.117609     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501054     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470202
          Cr     8  24   3  p  3/2      -2.393422     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929319      -345271.859    -0.997
   1   1s1/2  1/2  -1   2    -109.38928234       345271.865     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230218       -23338.536    -1.000
   1   2s1/2  1/2  -1   3      -6.75229025        23338.531     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96307606        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307141        -1181.833    -0.333
   1   2p1/2 -1/2   1   5      -3.99539243        -6005.338     0.333
   1   2p3/2  1/2  -2   3      -3.96306676         1180.981     0.334
   1   2p1/2  1/2   1   3      -3.99539708         6006.190    -0.333
   1   2p3/2  3/2  -2   3      -3.96306211         3544.221     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    -355.62509492     -1761355.328    -0.992
   2   1s1/2  1/2  -1   2    -355.62509259      1761355.338     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.13591293      -154129.432    -0.999
   2   2s1/2  1/2  -1   3     -38.13580024       154130.038     0.999
                                                      0.605    -0.000

   2   2p3/2 -3/2  -2  10     -31.26873426       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.26870434        -8616.999    -0.333
   2   2p1/2 -1/2   1   5     -31.69167423       -45066.507     0.332
   2   2p3/2  1/2  -2   3     -31.26867442         8613.937     0.333
   2   2p1/2  1/2   1   3     -31.69170358        45069.466    -0.332
   2   2p3/2  3/2  -2   2     -31.26864450        25846.454     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37292217       -21224.979    -1.000
   2   3s1/2  1/2  -1   3      -3.37259712        21224.856     1.000
                                                     -0.123     0.000

   2   3p3/2 -3/2  -2  14      -1.64077324        -2967.242    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066633         -994.658    -0.327
   2   3p1/2 -1/2   1   5      -1.68867461        -5182.984     0.327
   2   3p3/2  1/2  -2   3      -1.64055989          983.599     0.339
   2   3p1/2  1/2   1   3      -1.68878126         5194.073    -0.339
   2   3p3/2  3/2  -2   3      -1.64045392         2967.209     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.489
                                      (S)             0.492
  *********************************************************


          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   6    -392.03353298     -2023733.291    -0.991
   3   1s1/2  1/2  -1   2    -392.03352824      2023733.391     0.991
                                                      0.100    -0.000

   3   2s1/2 -1/2  -1   7     -42.98928294      -180155.955    -0.998
   3   2s1/2  1/2  -1   3     -42.98855352       180159.965     0.998
                                                      4.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.59326530       -30275.756    -0.998
   3   2p3/2 -1/2  -2   3     -35.59307364       -10101.386    -0.332
   3   2p1/2 -1/2   1   5     -36.11317653       -53004.462     0.331
   3   2p3/2  1/2  -2   3     -35.59288212        10082.708     0.334
   3   2p1/2  1/2   1   3     -36.11336408        53022.453    -0.333
   3   2p3/2  3/2  -2   3     -35.59269073        30276.434     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93640731       -25390.898    -1.000
   3   3s1/2  1/2  -1   3      -3.93451250        25389.638     1.000
                                                     -1.261     0.000

   3   3p3/2 -3/2  -2  14      -2.01869019        -3599.926    -1.000
   3   3p3/2 -1/2  -2   4      -2.01805973        -1231.801    -0.306
   3   3p1/2 -1/2   1   5      -2.07890688        -6291.031     0.306
   3   3p3/2  1/2  -2   4      -2.01744210         1170.735     0.360
   3   3p1/2  1/2   1   4      -2.07952638         6352.388    -0.359
   3   3p3/2  3/2  -2   3      -2.01683655         3599.629     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.834
                                      (S)             2.849
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000543

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20575366     -2312159.565    -0.990
   4   1s1/2  1/2  -1   2    -430.20573867      2312159.900     0.990
                                                      0.335    -0.000

   4   2s1/2 -1/2  -1   7     -48.05201339      -209103.610    -0.998
   4   2s1/2  1/2  -1   3     -48.05001166       209114.736     0.998
                                                     11.126    -0.000

   4   2p3/2 -3/2  -2   9     -40.10643152       -35185.606    -0.998
   4   2p3/2 -1/2  -2   3     -40.10590742       -11753.300    -0.330
   4   2p1/2 -1/2   1   5     -40.73898462       -61859.621     0.329
   4   2p3/2  1/2  -2   3     -40.10538416        11704.574     0.335
   4   2p1/2  1/2   1   3     -40.73949634        61906.441    -0.334
   4   2p3/2  3/2  -2   3     -40.10486175        35187.484     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49283755       -29943.191    -1.000
   4   3s1/2  1/2  -1   3      -4.48813553        29938.363     1.000
                                                     -4.827     0.000

   4   3p3/2 -3/2  -2  14      -2.38572008        -4285.204    -1.000
   4   3p3/2 -1/2  -2   4      -2.38413462        -1506.404    -0.279
   4   3p1/2 -1/2   1   5      -2.45944508        -7484.018     0.278
   4   3p3/2  1/2  -2   4      -2.38261351         1362.537     0.385
   4   3p1/2  1/2   1   4      -2.46097314         7628.972    -0.384
   4   3p3/2  3/2  -2   3      -2.38114952         4284.116     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      6.604
                                      (S)             6.634
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000535

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40871573      -345274.840    -0.997
   5   1s1/2  1/2  -1   2    -109.40872170       345274.848     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665578       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666039        23349.234     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757321        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97757487        -1182.108    -0.333
   5   2p1/2 -1/2   1   5      -4.00992731        -6010.209     0.333
   5   2p3/2  1/2  -2   3      -3.97757653         1182.412     0.333
   5   2p1/2  1/2   1   3      -4.00992564         6009.902    -0.333
   5   2p3/2  3/2  -2   2      -3.97757819         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64567820     -1761353.895    -0.992
   6   1s1/2  1/2  -1   2    -355.64567132      1761353.925     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.15817809      -154128.852    -0.999
   6   2s1/2  1/2  -1   2     -38.15818106       154128.801     0.999
                                                     -0.051     0.000

   6   2p3/2 -3/2  -2  10     -31.29083036       -25845.946    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083017        -8615.324    -0.333
   6   2p1/2 -1/2   1   5     -31.71382026       -45067.148     0.332
   6   2p3/2  1/2  -2   6     -31.29082998         8615.304     0.333
   6   2p1/2  1/2   1   3     -31.71382051        45067.178    -0.332
   6   2p3/2  3/2  -2   1     -31.29082979        25845.937     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38988358       -21253.716    -1.000
   6   3s1/2  1/2  -1   2      -3.38988543        21253.782     1.000
                                                      0.066    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624322        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624209         -991.348    -0.333
   6   3p1/2 -1/2   1   5      -1.70449043        -5199.868     0.333
   6   3p3/2  1/2  -2   3      -1.65624095          991.233     0.333
   6   3p1/2  1/2   1   3      -1.70449142         5199.957    -0.333
   6   3p3/2  3/2  -2   2      -1.65623982         2973.884     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.045
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000091

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05312936     -2023733.555    -0.991
   7   1s1/2  1/2  -1   2    -392.05312607      2023733.549     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00893695      -180158.563    -0.998
   7   2s1/2  1/2  -1   3     -43.00912557       180157.509     0.998
                                                     -1.054     0.000

   7   2p3/2 -3/2  -2   9     -35.61295276       -30276.071    -0.998
   7   2p3/2 -1/2  -2   3     -35.61300166       -10089.610    -0.333
   7   2p1/2 -1/2   1   5     -36.13333965       -53015.553     0.332
   7   2p3/2  1/2  -2   3     -35.61305057        10094.379     0.332
   7   2p1/2  1/2   1   3     -36.13329180        53010.966    -0.332
   7   2p3/2  3/2  -2   2     -35.61309948        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95190043       -25411.923    -1.000
   7   3s1/2  1/2  -1   3      -3.95238308        25412.288     1.000
                                                      0.365    -0.000

   7   3p3/2 -3/2  -2  14      -2.03316819        -3605.047    -1.000
   7   3p3/2 -1/2  -2   4      -2.03332364        -1194.067    -0.340
   7   3p1/2 -1/2   1   5      -2.09503163        -6339.770     0.340
   7   3p3/2  1/2  -2   3      -2.03347988         1209.500     0.326
   7   3p1/2  1/2   1   3      -2.09487481         6324.244    -0.326
   7   3p3/2  3/2  -2   3      -2.03363693         3605.140     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.692
                                      (S)            -0.695
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000083

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21840068     -2312162.327    -0.990
   8   1s1/2  1/2  -1   2    -430.21842023      2312161.680     0.990
                                                     -0.647     0.000

   8   2s1/2 -1/2  -1   7     -48.06092939      -209121.311    -0.998
   8   2s1/2  1/2  -1   3     -48.06491372       209099.128     0.998
                                                    -22.184     0.000

   8   2p3/2 -3/2  -2   9     -40.11604808       -35188.680    -0.998
   8   2p3/2 -1/2  -2   4     -40.11708509       -11680.849    -0.337
   8   2p1/2 -1/2   1   5     -40.75171906       -61929.766     0.336
   8   2p3/2  1/2  -2   3     -40.11812541        11777.724     0.328
   8   2p1/2  1/2   1   3     -40.75070176        61836.694    -0.327
   8   2p3/2  3/2  -2   3     -40.11916908        35184.934     0.998
                                                      0.057     0.000

   8   3s1/2 -1/2  -1  11      -4.49638127       -29947.297    -1.000
   8   3s1/2  1/2  -1   3      -4.50572617        29956.939     1.000
                                                      9.642    -0.000

   8   3p3/2 -3/2  -2  13      -2.38888153        -4286.597    -1.000
   8   3p3/2 -1/2  -2   4      -2.39167882        -1310.230    -0.432
   8   3p1/2 -1/2   1   5      -2.47195254        -7687.949     0.432
   8   3p3/2  1/2  -2   4      -2.39468723         1597.250     0.222
   8   3p1/2  1/2   1   4      -2.46893025         7398.749    -0.222
   8   3p3/2  3/2  -2   3      -2.39796313         4288.778     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.131
                                      (S)           -13.189
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000893


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321167258
                  INT       -0.0321167258     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000817714
                  INT       -0.0000817714     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019429
                  INT        0.0000019429     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280819026
                  INT       -0.0280819026     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001886739
                  INT       -0.0001886739     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000528153
                  INT       -0.0000528153     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032184942
                  INT       -0.0032184942     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018502058
                  INT       -0.0018502058     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000407861
                  INT        0.0000407861     RAT   1.0000000000
 IT   4  charge   DNS        0.0132702690
                  INT        0.0132702690     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022993833
                  INT       -0.0022993833     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025866
                  INT       -0.0000025866     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996826
                  INT       -0.0326996826     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000868328
                  INT       -0.0000868328     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001305
                  INT       -0.0000001305     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482394762
                  INT       -0.0482394762     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004268648
                  INT       -0.0004268648     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000128078
                  INT        0.0000128078     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395943283
                  INT       -0.0395943283     RAT   1.0000000000
 IT   7  spin     DNS        0.0001319046
                  INT        0.0001319046     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000352592
                  INT       -0.0000352592     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220371596
                  INT       -0.0220371596     RAT   1.0000000000
 IT   8  spin     DNS        0.0035202765
                  INT        0.0035202765     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001711917
                  INT       -0.0001711917     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999739734
 <SCF>:     TOTDOSEF    31.3336417831  TOTDOSEFX   31.3336417831

 <CHRDNS>:  TOTNOS       8.9999739734  DQ          -0.0000260266
 <CHRDNS>:  TOTDOS      31.3336417831  TOTDOSX     31.3336417831


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002603 els.
 E_F CORRECTION      0.00000083
 NEW FERMI ENERGY    0.69874525


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.00 s      0.00
  p    1.6250   1.5356    0.0066  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0139   0.0005  -0.00090 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0031   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0242   0.0000  -0.00081 -0.00001    -1.02 v+c   -1.01
 E_band         1.28617317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0001  -0.0002  -0.00000  0.00000    -1.25 s      0.49
  p    2.7378   0.6657   -0.0121  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9930   2.6026   -0.3456  -0.0050   0.01616 -0.00021    -0.03 cor    0.49
  f    0.3878   0.0666    0.0030   0.0004  -0.00017  0.00001   -0.00
 sum  20.2991   3.8983   -0.3547  -0.0051   0.01611 -0.00023    -1.31 v+c   -0.82
 E_band         2.21299988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.92 s      2.85
  p    2.5593   0.7313   -0.0071  -0.0007   0.00019 -0.00002    -0.01 ns    -0.02
  d   18.2137   3.5910   -0.2091  -0.0285   0.00653  0.00042     0.21 cor    2.83
  f    0.3735   0.0634    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  21.3220   4.9917   -0.2131  -0.0294   0.00653  0.00041    -2.72 v+c    0.11
 E_band         2.86278621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.13 s      6.63
  p    2.4975   0.7718   -0.0045  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1889   4.5998    0.1645  -0.0647  -0.01701  0.00059     0.49 cor    6.60
  f    0.3599   0.0605    0.0028   0.0003  -0.00018  0.00001   -0.00
 sum  20.2214   6.0709    0.1632  -0.0665  -0.01699  0.00058    -4.64 v+c    1.96
 E_band         3.49911136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0030   0.0002  -0.00000 -0.00000     0.82 s      0.02
  p    1.5609   1.5397    0.0076  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0067  -0.0009   0.00068 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0963   3.0090    0.0025  -0.0011   0.00060  0.00000     0.84 v+c    0.86
 E_band         1.26770473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0028  -0.0001  -0.00000  0.00000    -0.21 s      0.04
  p    2.2123   0.7197    0.0047  -0.0008  -0.00018  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1445  -0.0008  -0.00629  0.00008     0.02 cor    0.04
  f    0.3845   0.0685   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum  15.2789   3.9326    0.1509  -0.0019  -0.00639  0.00008    -0.17 v+c   -0.13
 E_band         2.16565130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0029   0.0000  -0.00000 -0.00000     0.42 s     -0.70
  p    2.1078   0.7788    0.0054  -0.0006  -0.00019  0.00001     0.01 ns     0.00
  d   17.1960   3.5856    0.2408   0.0088  -0.00764 -0.00022    -0.09 cor   -0.69
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8988   5.0237    0.2479   0.0079  -0.00775 -0.00022     0.35 v+c   -0.34
 E_band         2.80911134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0027   0.0013  -0.00000 -0.00000     7.72 s    -13.19
  p    2.0901   0.8112    0.0032   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2084   4.6074    0.2038   0.1298   0.04610 -0.00171    -1.20 cor  -13.13
  f    0.3544   0.0625   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  23.8842   6.1041    0.2088   0.1321   0.04603 -0.00172     6.50 v+c   -6.63
 E_band         3.45938950 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3336   9.0000             0.0077           -0.00022
 E_band         4.88607774 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971701268522679     
 <SCF>:   QEL    21.898317752446868     
 <SCF>:   QEL    22.991719864569546     
 <SCF>:   QEL    24.070914621097991     
 <SCF>:   QEL    13.009019180782898     
 <SCF>:   QEL    21.932555871316257     
 <SCF>:   QEL    23.023745162129764     
 <SCF>:   QEL    24.104088364217198     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07091   0.07091  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00902   0.00902  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93256  -0.06744   0.00000    2   0.00607  -0.00425
       7   721  23  23.02375   0.02375   0.00000    2   0.00607  -0.00425
       8   721  24  24.10409   0.10409  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107252

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750819
 *******************************************************************************

     rms-error for type  1:  V =  1.0719D-04     B =  3.7125D-05
     rms-error for type  2:  V =  7.6402D-05     B =  7.2106D-05
     rms-error for type  3:  V =  8.0305D-05     B =  1.6768D-04
     rms-error for type  4:  V =  5.0751D-05     B =  2.2567D-04
     rms-error for type  5:  V =  1.8018D-04     B =  2.6944D-05
     rms-error for type  6:  V =  3.3383D-05     B =  9.8704D-05
     rms-error for type  7:  V =  4.7018D-05     B =  3.2209D-04
     rms-error for type  8:  V =  1.4602D-04     B =  3.5397D-04
     iter.  48     average:  V =  1.8018D-04     B =  3.5397D-04

     execution time for last iteration        11.929 sec


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


 *******************************************************************************
  48 ERR 0.180E-03 0.354E-03 EF  0.69875  0.00000 D  31.334 M   0.0077  -0.0002
     ETOT      -3090.30107252    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752295     2     4    core     -
          Al     1  13   2  p  1/2      -3.995393
          Al     1  13   2  p  3/2      -3.963068     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625133     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135872     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691707
          Ti     2  22   2  p  3/2     -31.268707     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372757     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688725
          Ti     2  22   3  p  3/2      -1.640611     6    18    core     -

          V      3  23   1  s  1/2    -392.033568     2     2    core     -
          V      3  23   2  s  1/2     -42.988934     2     4    core     -
          V      3  23   2  p  1/2     -36.113288
          V      3  23   2  p  3/2     -35.592996     6    10    core     -
          V      3  23   3  s  1/2      -3.935457     2    12    core     -
          V      3  23   3  p  1/2      -2.079202
          V      3  23   3  p  3/2      -2.017761     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205819     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739276
          Cr     4  24   2  p  3/2     -40.105682     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490484     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460146
          Cr     4  24   3  p  3/2      -2.383432     6    18    core     -

          Al     5  13   1  s  1/2    -109.408729     2     2    core     -
          Al     5  13   2  s  1/2      -6.766659     2     4    core     -
          Al     5  13   2  p  1/2      -4.009927
          Al     5  13   2  p  3/2      -3.977576     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645706     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713831
          Ti     6  22   2  p  3/2     -31.290841     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389881     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704488
          Ti     6  22   3  p  3/2      -1.656238     6    18    core     -

          V      7  23   1  s  1/2    -392.053162     2     2    core     -
          V      7  23   2  s  1/2     -43.009042     2     4    core     -
          V      7  23   2  p  1/2     -36.133330
          V      7  23   2  p  3/2     -35.613040     6    10    core     -
          V      7  23   3  s  1/2      -3.952138     2    12    core     -
          V      7  23   3  p  1/2      -2.094949
          V      7  23   3  p  3/2      -2.033399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218486     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062952     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751244
          Cr     8  24   2  p  3/2     -40.117645     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501051     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470200
          Cr     8  24   3  p  3/2      -2.393420     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930531      -345271.883    -0.997
   1   1s1/2  1/2  -1   2    -109.38929401       345271.890     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230101       -23338.536    -1.000
   1   2s1/2  1/2  -1   3      -6.75228855        23338.531     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307499        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307012        -1181.854    -0.333
   1   2p1/2 -1/2   1   5      -3.99539093        -6005.319     0.333
   1   2p3/2  1/2  -2   3      -3.96306525         1180.961     0.334
   1   2p1/2  1/2   1   3      -3.99539580         6006.211    -0.333
   1   2p3/2  3/2  -2   3      -3.96306038         3544.222     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    -355.62513390     -1761355.361    -0.992
   2   1s1/2  1/2  -1   2    -355.62513163      1761355.370     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13592708      -154129.488    -0.999
   2   2s1/2  1/2  -1   3     -38.13581649       154130.082     0.999
                                                      0.594    -0.000

   2   2p3/2 -3/2  -2  10     -31.26875127       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.26872191        -8616.974    -0.333
   2   2p1/2 -1/2   1   5     -31.69169257       -45066.554     0.332
   2   2p3/2  1/2  -2   3     -31.26869256         8613.969     0.333
   2   2p1/2  1/2   1   3     -31.69172136        45069.457    -0.332
   2   2p3/2  3/2  -2   2     -31.26866321        25846.464     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37291633       -21224.990    -1.000
   2   3s1/2  1/2  -1   3      -3.37259764        21224.868     1.000
                                                     -0.122     0.000

   2   3p3/2 -3/2  -2  14      -1.64076732        -2967.244    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066254         -994.546    -0.327
   2   3p1/2 -1/2   1   5      -1.68867294        -5183.099     0.327
   2   3p3/2  1/2  -2   3      -1.64055822          983.708     0.339
   2   3p1/2  1/2   1   3      -1.68877748         5193.969    -0.339
   2   3p3/2  3/2  -2   3      -1.64045435         2967.211     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.478
                                      (S)             0.481
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000208

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03357015     -2023733.324    -0.991
   3   1s1/2  1/2  -1   2    -392.03356541      2023733.422     0.991
                                                      0.098    -0.000

   3   2s1/2 -1/2  -1   7     -42.98929296      -180156.035    -0.998
   3   2s1/2  1/2  -1   3     -42.98857421       180159.986     0.998
                                                      3.951    -0.000

   3   2p3/2 -3/2  -2   9     -35.59327899       -30275.771    -0.998
   3   2p3/2 -1/2  -2   3     -35.59309013       -10101.253    -0.332
   3   2p1/2 -1/2   1   5     -36.11319599       -53004.612     0.331
   3   2p3/2  1/2  -2   3     -35.59290140        10082.847     0.334
   3   2p1/2  1/2   1   3     -36.11338079        53022.340    -0.333
   3   2p3/2  3/2  -2   3     -35.59271281        30276.440     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93639090       -25390.899    -1.000
   3   3s1/2  1/2  -1   3      -3.93452380        25389.658     1.000
                                                     -1.241     0.000

   3   3p3/2 -3/2  -2  14      -2.01867412        -3599.925    -1.000
   3   3p3/2 -1/2  -2   4      -2.01805306        -1231.316    -0.306
   3   3p1/2 -1/2   1   5      -2.07890855        -6291.522     0.306
   3   3p3/2  1/2  -2   4      -2.01744445         1171.143     0.359
   3   3p1/2  1/2   1   4      -2.07951900         6351.981    -0.359
   3   3p3/2  3/2  -2   3      -2.01684757         3599.633     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.793
                                      (S)             2.808
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000535

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20582598     -2312159.622    -0.990
   4   1s1/2  1/2  -1   2    -430.20581110      2312159.952     0.990
                                                      0.330    -0.000

   4   2s1/2 -1/2  -1   7     -48.05202895      -209103.798    -0.998
   4   2s1/2  1/2  -1   3     -48.05005727       209114.755     0.998
                                                     10.957    -0.000

   4   2p3/2 -3/2  -2   9     -40.10645558       -35185.642    -0.998
   4   2p3/2 -1/2  -2   3     -40.10593934       -11752.940    -0.331
   4   2p1/2 -1/2   1   5     -40.73902470       -61860.013     0.329
   4   2p3/2  1/2  -2   3     -40.10542393        11704.944     0.335
   4   2p1/2  1/2   1   3     -40.73952875        61906.131    -0.334
   4   2p3/2  3/2  -2   3     -40.10490933        35187.492     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49280019       -29943.162    -1.000
   4   3s1/2  1/2  -1   3      -4.48816736        29938.424     1.000
                                                     -4.739     0.000

   4   3p3/2 -3/2  -2  14      -2.38568415        -4285.197    -1.000
   4   3p3/2 -1/2  -2   4      -2.38412274        -1505.170    -0.279
   4   3p1/2 -1/2   1   5      -2.45945195        -7485.268     0.279
   4   3p3/2  1/2  -2   4      -2.38262378         1363.410     0.384
   4   3p1/2  1/2   1   4      -2.46095774         7628.095    -0.384
   4   3p3/2  3/2  -2   3      -2.38118032         4284.129     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.519
                                      (S)             6.548
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000528

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872622      -345274.862    -0.997
   5   1s1/2  1/2  -1   2    -109.40873164       345274.871     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665706       -23349.218    -1.000
   5   2s1/2  1/2  -1   2      -6.76666107        23349.229     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757427        -3546.778    -1.000
   5   2p3/2 -1/2  -2   3      -3.97757569        -1182.130    -0.333
   5   2p1/2 -1/2   1   5      -4.00992788        -6010.186     0.333
   5   2p3/2  1/2  -2   3      -3.97757711         1182.390     0.333
   5   2p1/2  1/2   1   3      -4.00992646         6009.925    -0.333
   5   2p3/2  3/2  -2   2      -3.97757852         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64570963     -1761353.930    -0.992
   6   1s1/2  1/2  -1   2    -355.64570291      1761353.959     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818912      -154128.883    -0.999
   6   2s1/2  1/2  -1   2     -38.15818692       154128.861     0.999
                                                     -0.022     0.000

   6   2p3/2 -3/2  -2  10     -31.29084328       -25845.954    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084175        -8615.396    -0.333
   6   2p1/2 -1/2   1   5     -31.71383071       -45067.100     0.332
   6   2p3/2  1/2  -2   3     -31.29084023         8615.238     0.333
   6   2p1/2  1/2   1   3     -31.71383227        45067.262    -0.332
   6   2p3/2  3/2  -2   2     -31.29083870        25845.949     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38988777       -21253.714    -1.000
   6   3s1/2  1/2  -1   3      -3.38987433        21253.776     1.000
                                                      0.062    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624756        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624140         -991.609    -0.333
   6   3p1/2 -1/2   1   5      -1.70448470        -5199.605     0.333
   6   3p3/2  1/2  -2   3      -1.65623524          990.972     0.334
   6   3p1/2  1/2   1   3      -1.70449073         5200.217    -0.333
   6   3p3/2  3/2  -2   3      -1.65622908         2973.883     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000100

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05316364     -2023733.592    -0.991
   7   1s1/2  1/2  -1   2    -392.05316024      2023733.583     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00893721      -180158.674    -0.998
   7   2s1/2  1/2  -1   3     -43.00914768       180157.498     0.998
                                                     -1.176     0.000

   7   2p3/2 -3/2  -2   9     -35.61295797       -30276.092    -0.998
   7   2p3/2 -1/2  -2   3     -35.61301257       -10089.336    -0.333
   7   2p1/2 -1/2   1   5     -36.13335642       -53015.840     0.332
   7   2p3/2  1/2  -2   3     -35.61306719        10094.661     0.332
   7   2p1/2  1/2   1   3     -36.13330299        53010.717    -0.331
   7   2p3/2  3/2  -2   2     -35.61312182        30275.892     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95186873       -25411.901    -1.000
   7   3s1/2  1/2  -1   3      -3.95240796        25412.308     1.000
                                                      0.407    -0.000

   7   3p3/2 -3/2  -2  14      -2.03313744        -3605.041    -1.000
   7   3p3/2 -1/2  -2   4      -2.03331111        -1193.179    -0.341
   7   3p1/2 -1/2   1   5      -2.09503794        -6340.662     0.341
   7   3p3/2  1/2  -2   3      -2.03348577         1210.431     0.326
   7   3p1/2  1/2   1   3      -2.09486264         6323.308    -0.325
   7   3p3/2  3/2  -2   3      -2.03366143         3605.145     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.774
                                      (S)            -0.778
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000098

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21847623     -2312162.385    -0.990
   8   1s1/2  1/2  -1   2    -430.21849555      2312161.742     0.990
                                                     -0.643     0.000

   8   2s1/2 -1/2  -1   7     -48.06097474      -209121.339    -0.998
   8   2s1/2  1/2  -1   3     -48.06492987       209099.316     0.998
                                                    -22.023     0.000

   8   2p3/2 -3/2  -2   9     -40.11609582       -35188.690    -0.998
   8   2p3/2 -1/2  -2   4     -40.11712523       -11681.207    -0.337
   8   2p1/2 -1/2   1   5     -40.75175202       -61929.470     0.336
   8   2p3/2  1/2  -2   3     -40.11815792        11777.371     0.328
   8   2p1/2  1/2   1   3     -40.75074219        61837.081    -0.327
   8   2p3/2  3/2  -2   3     -40.11919391        35184.970     0.998
                                                      0.056     0.000

   8   3s1/2 -1/2  -1  11      -4.49641381       -29947.334    -1.000
   8   3s1/2  1/2  -1   3      -4.50568916        29956.920     1.000
                                                      9.586    -0.000

   8   3p3/2 -3/2  -2  13      -2.38891368        -4286.605    -1.000
   8   3p3/2 -1/2  -2   4      -2.39169165        -1310.954    -0.431
   8   3p1/2 -1/2   1   5      -2.47193597        -7687.222     0.431
   8   3p3/2  1/2  -2   4      -2.39467779         1595.801     0.223
   8   3p1/2  1/2   1   4      -2.46893602         7400.209    -0.223
   8   3p3/2  3/2  -2   3      -2.39792724         4288.773     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.023
                                      (S)           -13.080
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000886


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321166007
                  INT       -0.0321166007     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000819957
                  INT       -0.0000819957     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019577
                  INT        0.0000019577     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280829030
                  INT       -0.0280829030     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001834890
                  INT       -0.0001834890     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000529693
                  INT       -0.0000529693     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032189364
                  INT       -0.0032189364     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018344019
                  INT       -0.0018344019     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000400109
                  INT        0.0000400109     RAT   1.0000000000
 IT   4  charge   DNS        0.0132715605
                  INT        0.0132715605     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022836797
                  INT       -0.0022836797     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026396
                  INT       -0.0000026396     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996308
                  INT       -0.0326996308     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000864969
                  INT       -0.0000864969     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001270
                  INT       -0.0000001270     RAT   0.9999999996
 IT   6  charge   DNS       -0.0482392185
                  INT       -0.0482392185     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004277808
                  INT       -0.0004277808     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000126916
                  INT        0.0000126916     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395937393
                  INT       -0.0395937393     RAT   1.0000000000
 IT   7  spin     DNS        0.0001358713
                  INT        0.0001358713     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000359003
                  INT       -0.0000359003     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220376722
                  INT       -0.0220376722     RAT   1.0000000000
 IT   8  spin     DNS        0.0034837787
                  INT        0.0034837787     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001701333
                  INT       -0.0001701333     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999320346
 <SCF>:     TOTDOSEF    31.3339234173  TOTDOSEFX   31.3339234173

 <CHRDNS>:  TOTNOS       8.9999320346  DQ          -0.0000679654
 <CHRDNS>:  TOTDOS      31.3339234173  TOTDOSX     31.3339234173


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006797 els.
 E_F CORRECTION      0.00000217
 NEW FERMI ENERGY    0.69874741


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.01 s      0.00
  p    1.6250   1.5356    0.0064  -0.0005   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3249    0.0138   0.0005  -0.00090 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0030   0.0004  -0.00022  0.00000   -0.01
 sum   3.6850   2.9717    0.0239   0.0000  -0.00081 -0.00001    -1.02 v+c   -1.02
 E_band         1.28617961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0000  -0.0002  -0.00000  0.00000    -1.25 s      0.48
  p    2.7378   0.6657   -0.0123  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9930   2.6026   -0.3438  -0.0049   0.01602 -0.00022    -0.03 cor    0.48
  f    0.3878   0.0666    0.0030   0.0004  -0.00017  0.00001   -0.00
 sum  20.2992   3.8983   -0.3531  -0.0050   0.01598 -0.00023    -1.31 v+c   -0.83
 E_band         2.21300446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.90 s      2.81
  p    2.5594   0.7313   -0.0073  -0.0007   0.00018 -0.00002    -0.01 ns    -0.02
  d   18.2139   3.5910   -0.2091  -0.0282   0.00656  0.00041     0.21 cor    2.79
  f    0.3735   0.0634    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  21.3223   4.9917   -0.2134  -0.0291   0.00657  0.00040    -2.70 v+c    0.09
 E_band         2.86279567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.09 s      6.55
  p    2.4975   0.7718   -0.0047  -0.0013   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1892   4.5998    0.1609  -0.0639  -0.01673  0.00058     0.48 cor    6.52
  f    0.3599   0.0605    0.0028   0.0003  -0.00017  0.00001   -0.00
 sum  20.2218   6.0709    0.1593  -0.0657  -0.01671  0.00057    -4.61 v+c    1.91
 E_band         3.49912192 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0029   0.0002  -0.00000 -0.00000     0.80 s      0.02
  p    1.5609   1.5397    0.0074  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0067  -0.0009   0.00066 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0963   3.0090    0.0023  -0.0011   0.00059  0.00000     0.82 v+c    0.84
 E_band         1.26771169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0028  -0.0001  -0.00000  0.00000    -0.24 s      0.07
  p    2.2123   0.7197    0.0044  -0.0008  -0.00018  0.00001     0.02 ns    -0.00
  d   12.4576   2.5913    0.1423  -0.0009  -0.00623  0.00008     0.02 cor    0.07
  f    0.3845   0.0685   -0.0011  -0.0003   0.00007 -0.00000    0.00
 sum  15.2789   3.9326    0.1484  -0.0021  -0.00633  0.00008    -0.20 v+c   -0.13
 E_band         2.16565568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0028   0.0000  -0.00000 -0.00000     0.47 s     -0.78
  p    2.1078   0.7788    0.0051  -0.0006  -0.00018  0.00001     0.01 ns     0.00
  d   17.1960   3.5856    0.2392   0.0093  -0.00750 -0.00024    -0.10 cor   -0.77
  f    0.3691   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8988   5.0237    0.2459   0.0085  -0.00761 -0.00023     0.39 v+c   -0.39
 E_band         2.80911841 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0027   0.0013  -0.00000 -0.00000     7.64 s    -13.08
  p    2.0901   0.8112    0.0029   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2088   4.6074    0.2023   0.1287   0.04570 -0.00170    -1.19 cor  -13.02
  f    0.3544   0.0625   -0.0010  -0.0002   0.00007 -0.00000    0.00
 sum  23.8846   6.1041    0.2070   0.1311   0.04564 -0.00171     6.43 v+c   -6.59
 E_band         3.45940498 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3339   9.0000             0.0078           -0.00023
 E_band         4.88609372 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971703420610966     
 <SCF>:   QEL    21.898313575752454     
 <SCF>:   QEL    22.991722074624761     
 <SCF>:   QEL    24.070913401199110     
 <SCF>:   QEL    13.009021987045788     
 <SCF>:   QEL    21.932551479906301     
 <SCF>:   QEL    23.023742864018995     
 <SCF>:   QEL    24.104094851671533     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89831  -0.10169   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07091   0.07091   0.00000    1  -0.00607   0.00425
       5   721  13  13.00902   0.00902   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10409   0.10409   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107250

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750819
 *******************************************************************************

     rms-error for type  1:  V =  8.2224D-05     B =  2.3801D-05
     rms-error for type  2:  V =  1.3153D-04     B =  4.6970D-05
     rms-error for type  3:  V =  4.3836D-05     B =  1.4003D-04
     rms-error for type  4:  V =  4.0572D-05     B =  2.2837D-04
     rms-error for type  5:  V =  1.5569D-04     B =  2.0648D-05
     rms-error for type  6:  V =  3.5510D-05     B =  6.8305D-05
     rms-error for type  7:  V =  2.1704D-05     B =  2.4649D-04
     rms-error for type  8:  V =  4.9873D-05     B =  3.3134D-04
     iter.  49     average:  V =  1.5569D-04     B =  3.3134D-04

     execution time for last iteration        11.928 sec


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


 *******************************************************************************
  49 ERR 0.156E-03 0.331E-03 EF  0.69875  0.00000 D  31.334 M   0.0078  -0.0002
     ETOT      -3090.30107250    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389303     2     2    core     -
          Al     1  13   2  s  1/2      -6.752293     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963066     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625145     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135876     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691712
          Ti     2  22   2  p  3/2     -31.268712     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372756     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688723
          Ti     2  22   3  p  3/2      -1.640610     6    18    core     -

          V      3  23   1  s  1/2    -392.033580     2     2    core     -
          V      3  23   2  s  1/2     -42.988938     2     4    core     -
          V      3  23   2  p  1/2     -36.113294
          V      3  23   2  p  3/2     -35.593002     6    10    core     -
          V      3  23   3  s  1/2      -3.935456     2    12    core     -
          V      3  23   3  p  1/2      -2.079200
          V      3  23   3  p  3/2      -2.017760     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205846     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051055     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739290
          Cr     4  24   2  p  3/2     -40.105697     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490483     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460145
          Cr     4  24   3  p  3/2      -2.383432     6    18    core     -

          Al     5  13   1  s  1/2    -109.408732     2     2    core     -
          Al     5  13   2  s  1/2      -6.766658     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977576     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645718     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158191     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713836
          Ti     6  22   2  p  3/2     -31.290845     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389880     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704487
          Ti     6  22   3  p  3/2      -1.656237     6    18    core     -

          V      7  23   1  s  1/2    -392.053175     2     2    core     -
          V      7  23   2  s  1/2     -43.009047     2     4    core     -
          V      7  23   2  p  1/2     -36.133336
          V      7  23   2  p  3/2     -35.613046     6    10    core     -
          V      7  23   3  s  1/2      -3.952137     2    12    core     -
          V      7  23   3  p  1/2      -2.094948
          V      7  23   3  p  3/2      -2.033398     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218515     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062965     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751258
          Cr     8  24   2  p  3/2     -40.117659     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501051     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470200
          Cr     8  24   3  p  3/2      -2.393420     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930925      -345271.893    -0.997
   1   1s1/2  1/2  -1   2    -109.38929773       345271.901     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229969       -23338.536    -1.000
   1   2s1/2  1/2  -1   3      -6.75228696        23338.531     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307366        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306869        -1181.864    -0.333
   1   2p1/2 -1/2   1   5      -3.99538939        -6005.310     0.333
   1   2p3/2  1/2  -2   3      -3.96306371         1180.951     0.334
   1   2p1/2  1/2   1   3      -3.99539437         6006.222    -0.333
   1   2p3/2  3/2  -2   3      -3.96305873         3544.222     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.002
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62514618     -1761355.373    -0.992
   2   1s1/2  1/2  -1   2    -355.62514394      1761355.381     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13593086      -154129.508    -0.999
   2   2s1/2  1/2  -1   3     -38.13582142       154130.096     0.999
                                                      0.588    -0.000

   2   2p3/2 -3/2  -2  10     -31.26875604       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26872700        -8616.959    -0.333
   2   2p1/2 -1/2   1   5     -31.69169803       -45066.576     0.332
   2   2p3/2  1/2  -2   3     -31.26869795         8613.986     0.333
   2   2p1/2  1/2   1   3     -31.69172651        45069.448    -0.332
   2   2p3/2  3/2  -2   2     -31.26866891        25846.467     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37291324       -21224.991    -1.000
   2   3s1/2  1/2  -1   3      -3.37259804        21224.870     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.64076427        -2967.245    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066066         -994.485    -0.327
   2   3p1/2 -1/2   1   5      -1.68867221        -5183.161     0.327
   2   3p3/2  1/2  -2   3      -1.64055751          983.767     0.339
   2   3p1/2  1/2   1   3      -1.68877558         5193.910    -0.339
   2   3p3/2  3/2  -2   3      -1.64045479         2967.211     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.471
                                      (S)             0.475
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000205

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03358255     -2023733.336    -0.991
   3   1s1/2  1/2  -1   2    -392.03357781      2023733.433     0.991
                                                      0.097    -0.000

   3   2s1/2 -1/2  -1   7     -42.98929482      -180156.070    -0.998
   3   2s1/2  1/2  -1   3     -42.98858211       180159.987     0.998
                                                      3.917    -0.000

   3   2p3/2 -3/2  -2   9     -35.59328237       -30275.778    -0.998
   3   2p3/2 -1/2  -2   3     -35.59309510       -10101.176    -0.332
   3   2p1/2 -1/2   1   5     -36.11320259       -53004.693     0.331
   3   2p3/2  1/2  -2   3     -35.59290795        10082.925     0.334
   3   2p1/2  1/2   1   3     -36.11338584        53022.273    -0.333
   3   2p3/2  3/2  -2   3     -35.59272094        30276.441     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93638165       -25390.895    -1.000
   3   3s1/2  1/2  -1   3      -3.93453026        25389.666     1.000
                                                     -1.230     0.000

   3   3p3/2 -3/2  -2  14      -2.01866510        -3599.924    -1.000
   3   3p3/2 -1/2  -2   4      -2.01804936        -1231.041    -0.307
   3   3p1/2 -1/2   1   5      -2.07890958        -6291.799     0.306
   3   3p3/2  1/2  -2   4      -2.01744586         1171.375     0.359
   3   3p1/2  1/2   1   4      -2.07951490         6351.749    -0.359
   3   3p3/2  3/2  -2   3      -2.01685391         3599.634     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.769
                                      (S)             2.785
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000531

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20585337     -2312159.643    -0.990
   4   1s1/2  1/2  -1   2    -430.20583856      2312159.970     0.990
                                                      0.327    -0.000

   4   2s1/2 -1/2  -1   7     -48.05203252      -209103.885    -0.998
   4   2s1/2  1/2  -1   3     -48.05007810       209114.745     0.998
                                                     10.860    -0.000

   4   2p3/2 -3/2  -2   9     -40.10646297       -35185.659    -0.998
   4   2p3/2 -1/2  -2   3     -40.10595125       -11752.731    -0.331
   4   2p1/2 -1/2   1   5     -40.73904119       -61860.230     0.329
   4   2p3/2  1/2  -2   3     -40.10544034        11705.155     0.335
   4   2p1/2  1/2   1   3     -40.73954084        61905.946    -0.334
   4   2p3/2  3/2  -2   3     -40.10493023        35187.492     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49277962       -29943.143    -1.000
   4   3s1/2  1/2  -1   3      -4.48818662        29938.454     1.000
                                                     -4.689     0.000

   4   3p3/2 -3/2  -2  14      -2.38566433        -4285.193    -1.000
   4   3p3/2 -1/2  -2   4      -2.38411678        -1504.460    -0.280
   4   3p1/2 -1/2   1   5      -2.45945680        -7485.985     0.280
   4   3p3/2  1/2  -2   4      -2.38263058         1363.915     0.383
   4   3p1/2  1/2   1   4      -2.46094975         7627.587    -0.383
   4   3p3/2  3/2  -2   3      -2.38119897         4284.135     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.469
                                      (S)             6.498
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872981      -345274.872    -0.997
   5   1s1/2  1/2  -1   2    -109.40873495       345274.881     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665660       -23349.216    -1.000
   5   2s1/2  1/2  -1   2      -6.76666030        23349.227     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757373        -3546.778    -1.000
   5   2p3/2 -1/2  -2   3      -3.97757502        -1182.141    -0.333
   5   2p1/2 -1/2   1   5      -4.00992709        -6010.175     0.333
   5   2p3/2  1/2  -2   3      -3.97757631         1182.378     0.333
   5   2p1/2  1/2   1   3      -4.00992579         6009.936    -0.333
   5   2p3/2  3/2  -2   2      -3.97757760         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64572146     -1761353.943    -0.992
   6   1s1/2  1/2  -1   2    -355.64571483      1761353.972     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819373      -154128.892    -0.999
   6   2s1/2  1/2  -1   2     -38.15818876       154128.886     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.29084851       -25845.956    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084627        -8615.434    -0.333
   6   2p1/2 -1/2   1   5     -31.71383458       -45067.071     0.332
   6   2p3/2  1/2  -2   3     -31.29084402         8615.203     0.333
   6   2p1/2  1/2   1   3     -31.71383684        45067.304    -0.332
   6   2p3/2  3/2  -2   2     -31.29084178        25845.954     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989060       -21253.714    -1.000
   6   3s1/2  1/2  -1   3      -3.38986896        21253.773     1.000
                                                      0.059    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625044        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624159         -991.749    -0.333
   6   3p1/2 -1/2   1   5      -1.70448220        -5199.464     0.333
   6   3p3/2  1/2  -2   3      -1.65623274          990.833     0.334
   6   3p1/2  1/2   1   3      -1.70449092         5200.357    -0.334
   6   3p3/2  3/2  -2   3      -1.65622389         2973.882     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.082
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000105

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05317723     -2023733.607    -0.991
   7   1s1/2  1/2  -1   2    -392.05317377      2023733.596     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.00893602      -180158.727    -0.998
   7   2s1/2  1/2  -1   3     -43.00915844       180157.484     0.998
                                                     -1.243     0.000

   7   2p3/2 -3/2  -2   9     -35.61295906       -30276.102    -0.998
   7   2p3/2 -1/2  -2   3     -35.61301679       -10089.185    -0.333
   7   2p1/2 -1/2   1   5     -36.13336381       -53015.993     0.332
   7   2p3/2  1/2  -2   3     -35.61307452        10094.815     0.332
   7   2p1/2  1/2   1   3     -36.13330732        53010.578    -0.331
   7   2p3/2  3/2  -2   3     -35.61313227        30275.890     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95185205       -25411.889    -1.000
   7   3s1/2  1/2  -1   3      -3.95242220        25412.319     1.000
                                                      0.430    -0.000

   7   3p3/2 -3/2  -2  14      -2.03312122        -3605.039    -1.000
   7   3p3/2 -1/2  -2   4      -2.03330484        -1192.694    -0.341
   7   3p1/2 -1/2   1   5      -2.09504198        -6341.149     0.341
   7   3p3/2  1/2  -2   3      -2.03348956         1210.941     0.325
   7   3p1/2  1/2   1   3      -2.09485659         6322.795    -0.325
   7   3p3/2  3/2  -2   3      -2.03367540         3605.147     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.819
                                      (S)            -0.824
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850521     -2312162.405    -0.990
   8   1s1/2  1/2  -1   2    -430.21852439      2312161.765     0.990
                                                     -0.640     0.000

   8   2s1/2 -1/2  -1   7     -48.06099604      -209121.331    -0.998
   8   2s1/2  1/2  -1   3     -48.06493325       209099.407     0.998
                                                    -21.924     0.000

   8   2p3/2 -3/2  -2   9     -40.11611727       -35188.690    -0.998
   8   2p3/2 -1/2  -2   4     -40.11714203       -11681.425    -0.337
   8   2p1/2 -1/2   1   5     -40.75176430       -61929.279     0.336
   8   2p3/2  1/2  -2   3     -40.11817003        11777.153     0.328
   8   2p1/2  1/2   1   3     -40.75075905        61837.309    -0.327
   8   2p3/2  3/2  -2   3     -40.11920131        35184.988     0.998
                                                      0.056     0.000

   8   3s1/2 -1/2  -1  11      -4.49643451       -29947.356    -1.000
   8   3s1/2  1/2  -1   3      -4.50566731        29956.905     1.000
                                                      9.549    -0.000

   8   3p3/2 -3/2  -2  13      -2.38893404        -4286.610    -1.000
   8   3p3/2 -1/2  -2   4      -2.39170019        -1311.398    -0.431
   8   3p1/2 -1/2   1   5      -2.47192656        -7686.776     0.431
   8   3p3/2  1/2  -2   4      -2.39467273         1594.917     0.223
   8   3p1/2  1/2   1   4      -2.46894026         7401.098    -0.223
   8   3p3/2  3/2  -2   3      -2.39790603         4288.769     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.958
                                      (S)           -13.015
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000881


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321168972
                  INT       -0.0321168972     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000820837
                  INT       -0.0000820837     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019651
                  INT        0.0000019651     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280809581
                  INT       -0.0280809581     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001807316
                  INT       -0.0001807316     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000530204
                  INT       -0.0000530204     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032183834
                  INT       -0.0032183834     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018250539
                  INT       -0.0018250539     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000395743
                  INT        0.0000395743     RAT   1.0000000000
 IT   4  charge   DNS        0.0132714207
                  INT        0.0132714207     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022740272
                  INT       -0.0022740272     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026677
                  INT       -0.0000026677     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326997494
                  INT       -0.0326997494     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000862844
                  INT       -0.0000862844     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001250
                  INT       -0.0000001250     RAT   1.0000000003
 IT   6  charge   DNS       -0.0482392616
                  INT       -0.0482392616     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004280866
                  INT       -0.0004280866     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000126186
                  INT        0.0000126186     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395942132
                  INT       -0.0395942132     RAT   1.0000000000
 IT   7  spin     DNS        0.0001380327
                  INT        0.0001380327     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000362428
                  INT       -0.0000362428     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220392156
                  INT       -0.0220392156     RAT   1.0000000000
 IT   8  spin     DNS        0.0034622057
                  INT        0.0034622057     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001694796
                  INT       -0.0001694796     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999766967
 <SCF>:     TOTDOSEF    31.3333590804  TOTDOSEFX   31.3333590804

 <CHRDNS>:  TOTNOS       8.9999766967  DQ          -0.0000233033
 <CHRDNS>:  TOTDOS      31.3333590804  TOTDOSX     31.3333590804


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002330 els.
 E_F CORRECTION      0.00000074
 NEW FERMI ENERGY    0.69874816


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.01 s      0.00
  p    1.6250   1.5356    0.0063  -0.0006   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3249    0.0137   0.0005  -0.00090 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0030   0.0004  -0.00021  0.00000   -0.01
 sum   3.6849   2.9717    0.0237   0.0000  -0.00080 -0.00001    -1.02 v+c   -1.02
 E_band         1.28618123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0000  -0.0002  -0.00000  0.00000    -1.24 s      0.47
  p    2.7377   0.6657   -0.0125  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9927   2.6026   -0.3427  -0.0049   0.01594 -0.00022    -0.03 cor    0.47
  f    0.3878   0.0666    0.0029   0.0004  -0.00017  0.00001   -0.00
 sum  20.2988   3.8983   -0.3521  -0.0050   0.01590 -0.00023    -1.31 v+c   -0.83
 E_band         2.21300670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.88 s      2.78
  p    2.5593   0.7313   -0.0075  -0.0007   0.00018 -0.00002    -0.01 ns    -0.02
  d   18.2135   3.5910   -0.2090  -0.0280   0.00658  0.00041     0.21 cor    2.77
  f    0.3735   0.0634    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  21.3217   4.9917   -0.2134  -0.0289   0.00659  0.00040    -2.69 v+c    0.08
 E_band         2.86279538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.06 s      6.50
  p    2.4974   0.7718   -0.0049  -0.0012   0.00020 -0.00001     0.00 ns    -0.03
  d   17.1887   4.5998    0.1589  -0.0634  -0.01657  0.00057     0.48 cor    6.47
  f    0.3599   0.0605    0.0028   0.0003  -0.00017  0.00001   -0.00
 sum  20.2212   6.0709    0.1571  -0.0652  -0.01655  0.00057    -4.59 v+c    1.88
 E_band         3.49913052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0029   0.0002  -0.00000 -0.00000     0.79 s      0.02
  p    1.5608   1.5397    0.0073  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0067  -0.0009   0.00065 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0962   3.0090    0.0022  -0.0011   0.00058  0.00000     0.81 v+c    0.83
 E_band         1.26771328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0028  -0.0001  -0.00000  0.00000    -0.25 s      0.08
  p    2.2122   0.7197    0.0043  -0.0008  -0.00017  0.00001     0.02 ns    -0.00
  d   12.4574   2.5913    0.1410  -0.0010  -0.00620  0.00008     0.02 cor    0.08
  f    0.3845   0.0685   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  15.2786   3.9326    0.1469  -0.0021  -0.00630  0.00008    -0.21 v+c   -0.13
 E_band         2.16565723 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0028   0.0001  -0.00000 -0.00000     0.49 s     -0.82
  p    2.1078   0.7788    0.0050  -0.0005  -0.00018  0.00001     0.01 ns     0.00
  d   17.1957   3.5856    0.2382   0.0095  -0.00742 -0.00024    -0.10 cor   -0.82
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8985   5.0237    0.2448   0.0087  -0.00753 -0.00024     0.41 v+c   -0.41
 E_band         2.80911996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0027   0.0013  -0.00000 -0.00000     7.59 s    -13.01
  p    2.0900   0.8112    0.0028   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2089   4.6074    0.2014   0.1280   0.04547 -0.00170    -1.19 cor  -12.96
  f    0.3544   0.0625   -0.0010  -0.0002   0.00007 -0.00000    0.00
 sum  23.8847   6.1041    0.2059   0.1304   0.04540 -0.00171     6.39 v+c   -6.57
 E_band         3.45941261 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3334   9.0000             0.0079           -0.00023
 E_band         4.88609983 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971701582000627     
 <SCF>:   QEL    21.898313213394701     
 <SCF>:   QEL    22.991716736703218     
 <SCF>:   QEL    24.070921719583129     
 <SCF>:   QEL    13.009019160224547     
 <SCF>:   QEL    21.932550038897805     
 <SCF>:   QEL    23.023740447107979     
 <SCF>:   QEL    24.104100181065867     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830   0.00000    1  -0.00607   0.00425
       2   721  22  21.89831  -0.10169  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00902   0.00902  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10410   0.10410   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107252

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  4.1166D-05     B =  1.7560D-05
     rms-error for type  2:  V =  1.3727D-04     B =  3.4671D-05
     rms-error for type  3:  V =  1.0555D-04     B =  1.2565D-04
     rms-error for type  4:  V =  7.5288D-05     B =  2.2874D-04
     rms-error for type  5:  V =  9.4604D-05     B =  1.9257D-05
     rms-error for type  6:  V =  5.3275D-05     B =  5.1765D-05
     rms-error for type  7:  V =  2.0130D-05     B =  2.0502D-04
     rms-error for type  8:  V =  3.8434D-05     B =  3.2106D-04
     iter.  50     average:  V =  1.3727D-04     B =  3.2106D-04

     execution time for last iteration        11.986 sec


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


 *******************************************************************************
  50 ERR 0.137E-03 0.321E-03 EF  0.69875  0.00000 D  31.333 M   0.0079  -0.0002
     ETOT      -3090.30107252    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389304     2     2    core     -
          Al     1  13   2  s  1/2      -6.752293     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963066     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625148     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135878     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691714
          Ti     2  22   2  p  3/2     -31.268714     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372756     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688724
          Ti     2  22   3  p  3/2      -1.640610     6    18    core     -

          V      3  23   1  s  1/2    -392.033583     2     2    core     -
          V      3  23   2  s  1/2     -42.988941     2     4    core     -
          V      3  23   2  p  1/2     -36.113296
          V      3  23   2  p  3/2     -35.593004     6    10    core     -
          V      3  23   3  s  1/2      -3.935457     2    12    core     -
          V      3  23   3  p  1/2      -2.079201
          V      3  23   3  p  3/2      -2.017760     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205849     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051057     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739293
          Cr     4  24   2  p  3/2     -40.105699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490484     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460146
          Cr     4  24   3  p  3/2      -2.383432     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766658     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977576     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645721     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158193     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713838
          Ti     6  22   2  p  3/2     -31.290847     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389881     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704487
          Ti     6  22   3  p  3/2      -1.656238     6    18    core     -

          V      7  23   1  s  1/2    -392.053178     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133337
          V      7  23   2  p  3/2     -35.613048     6    10    core     -
          V      7  23   3  s  1/2      -3.952138     2    12    core     -
          V      7  23   3  p  1/2      -2.094949
          V      7  23   3  p  3/2      -2.033399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218519     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062967     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751261
          Cr     8  24   2  p  3/2     -40.117662     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501052     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470200
          Cr     8  24   3  p  3/2      -2.393421     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930982      -345271.895    -0.997
   1   1s1/2  1/2  -1   2    -109.38929826       345271.902     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229964       -23338.536    -1.000
   1   2s1/2  1/2  -1   3      -6.75228688        23338.531     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307363        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306864        -1181.865    -0.333
   1   2p1/2 -1/2   1   5      -3.99538933        -6005.308     0.333
   1   2p3/2  1/2  -2   3      -3.96306364         1180.949     0.334
   1   2p1/2  1/2   1   3      -3.99539432         6006.223    -0.333
   1   2p3/2  3/2  -2   3      -3.96305865         3544.222     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    -355.62514866     -1761355.374    -0.992
   2   1s1/2  1/2  -1   2    -355.62514643      1761355.382     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13593245      -154129.511    -0.999
   2   2s1/2  1/2  -1   3     -38.13582325       154130.097     0.999
                                                      0.586    -0.000

   2   2p3/2 -3/2  -2  10     -31.26875775       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.26872877        -8616.956    -0.333
   2   2p1/2 -1/2   1   5     -31.69169987       -45066.580     0.332
   2   2p3/2  1/2  -2   3     -31.26869979         8613.990     0.333
   2   2p1/2  1/2   1   3     -31.69172829        45069.446    -0.332
   2   2p3/2  3/2  -2   2     -31.26867081        25846.467     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37291356       -21224.993    -1.000
   2   3s1/2  1/2  -1   3      -3.37259907        21224.872     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.64076454        -2967.245    -1.000
   2   3p3/2 -1/2  -2   4      -1.64066117         -994.473    -0.328
   2   3p1/2 -1/2   1   5      -1.68867296        -5183.175     0.327
   2   3p3/2  1/2  -2   3      -1.64055825          983.779     0.339
   2   3p1/2  1/2   1   3      -1.68877609         5193.899    -0.339
   2   3p3/2  3/2  -2   3      -1.64045577         2967.212     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.470
                                      (S)             0.474
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000204

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03358530     -2023733.337    -0.991
   3   1s1/2  1/2  -1   2    -392.03358056      2023733.434     0.991
                                                      0.097    -0.000

   3   2s1/2 -1/2  -1   7     -42.98929621      -180156.075    -0.998
   3   2s1/2  1/2  -1   3     -42.98858484       180159.985     0.998
                                                      3.910    -0.000

   3   2p3/2 -3/2  -2   9     -35.59328399       -30275.779    -0.998
   3   2p3/2 -1/2  -2   3     -35.59309707       -10101.159    -0.332
   3   2p1/2 -1/2   1   5     -36.11320491       -53004.710     0.331
   3   2p3/2  1/2  -2   3     -35.59291027        10082.942     0.334
   3   2p1/2  1/2   1   3     -36.11338782        53022.257    -0.333
   3   2p3/2  3/2  -2   3     -35.59272361        30276.441     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93638079       -25390.896    -1.000
   3   3s1/2  1/2  -1   3      -3.93453287        25389.669     1.000
                                                     -1.227     0.000

   3   3p3/2 -3/2  -2  14      -2.01866423        -3599.924    -1.000
   3   3p3/2 -1/2  -2   4      -2.01804966        -1230.981    -0.307
   3   3p1/2 -1/2   1   5      -2.07891093        -6291.861     0.306
   3   3p3/2  1/2  -2   4      -2.01744729         1171.426     0.359
   3   3p1/2  1/2   1   4      -2.07951512         6351.699    -0.359
   3   3p3/2  3/2  -2   3      -2.01685642         3599.635     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.764
                                      (S)             2.779
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000530

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20585672     -2312159.645    -0.990
   4   1s1/2  1/2  -1   2    -430.20584193      2312159.971     0.990
                                                      0.326    -0.000

   4   2s1/2 -1/2  -1   7     -48.05203270      -209103.900    -0.998
   4   2s1/2  1/2  -1   3     -48.05008223       209114.738     0.998
                                                     10.838    -0.000

   4   2p3/2 -3/2  -2   9     -40.10646374       -35185.661    -0.998
   4   2p3/2 -1/2  -2   3     -40.10595306       -11752.683    -0.331
   4   2p1/2 -1/2   1   5     -40.73904402       -61860.278     0.329
   4   2p3/2  1/2  -2   3     -40.10544318        11705.203     0.335
   4   2p1/2  1/2   1   3     -40.73954267        61905.901    -0.334
   4   2p3/2  3/2  -2   3     -40.10493409        35187.491     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49277548       -29943.140    -1.000
   4   3s1/2  1/2  -1   3      -4.48819167        29938.462     1.000
                                                     -4.678     0.000

   4   3p3/2 -3/2  -2  14      -2.38566029        -4285.192    -1.000
   4   3p3/2 -1/2  -2   4      -2.38411595        -1504.296    -0.280
   4   3p1/2 -1/2   1   5      -2.45945847        -7486.152     0.280
   4   3p3/2  1/2  -2   4      -2.38263270         1364.032     0.383
   4   3p1/2  1/2   1   4      -2.46094846         7627.470    -0.383
   4   3p3/2  3/2  -2   3      -2.38120383         4284.137     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.456
                                      (S)             6.486
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000523

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873030      -345274.873    -0.997
   5   1s1/2  1/2  -1   2    -109.40873539       345274.882     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665657       -23349.216    -1.000
   5   2s1/2  1/2  -1   2      -6.76666022        23349.227     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757370        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757497        -1182.143    -0.333
   5   2p1/2 -1/2   1   5      -4.00992701        -6010.173     0.333
   5   2p3/2  1/2  -2   3      -3.97757624         1182.376     0.333
   5   2p1/2  1/2   1   3      -4.00992574         6009.938    -0.333
   5   2p3/2  3/2  -2   2      -3.97757750         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64572405     -1761353.944    -0.992
   6   1s1/2  1/2  -1   2    -355.64571744      1761353.973     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819579      -154128.893    -0.999
   6   2s1/2  1/2  -1   2     -38.15819031       154128.890     0.999
                                                     -0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.29085060       -25845.957    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084823        -8615.441    -0.333
   6   2p1/2 -1/2   1   5     -31.71383642       -45067.065     0.332
   6   2p3/2  1/2  -2   3     -31.29084585         8615.197     0.333
   6   2p1/2  1/2   1   3     -31.71383881        45067.311    -0.332
   6   2p3/2  3/2  -2   2     -31.29084348        25845.955     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989223       -21253.715    -1.000
   6   3s1/2  1/2  -1   3      -3.38986910        21253.774     1.000
                                                      0.059    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625202        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624267         -991.774    -0.333
   6   3p1/2 -1/2   1   5      -1.70448279        -5199.439     0.333
   6   3p3/2  1/2  -2   3      -1.65623333          990.807     0.334
   6   3p1/2  1/2   1   3      -1.70449201         5200.383    -0.334
   6   3p3/2  3/2  -2   3      -1.65622399         2973.883     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000106

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05317975     -2023733.608    -0.991
   7   1s1/2  1/2  -1   2    -392.05317628      2023733.597     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00893665      -180158.736    -0.998
   7   2s1/2  1/2  -1   3     -43.00916137       180157.480     0.998
                                                     -1.256     0.000

   7   2p3/2 -3/2  -2   9     -35.61296003       -30276.103    -0.998
   7   2p3/2 -1/2  -2   3     -35.61301836       -10089.156    -0.333
   7   2p1/2 -1/2   1   5     -36.13336598       -53016.022     0.332
   7   2p3/2  1/2  -2   3     -35.61307669        10094.845     0.332
   7   2p1/2  1/2   1   3     -36.13330890        53010.550    -0.331
   7   2p3/2  3/2  -2   3     -35.61313504        30275.890     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95184983       -25411.888    -1.000
   7   3s1/2  1/2  -1   3      -3.95242595        25412.323     1.000
                                                      0.434    -0.000

   7   3p3/2 -3/2  -2  14      -2.03311903        -3605.039    -1.000
   7   3p3/2 -1/2  -2   4      -2.03330457        -1192.601    -0.341
   7   3p1/2 -1/2   1   5      -2.09504371        -6341.244     0.341
   7   3p3/2  1/2  -2   3      -2.03349123         1211.039     0.325
   7   3p1/2  1/2   1   3      -2.09485637         6322.697    -0.325
   7   3p3/2  3/2  -2   3      -2.03367904         3605.148     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.828
                                      (S)            -0.832
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000107

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850945     -2312162.406    -0.990
   8   1s1/2  1/2  -1   2    -430.21852861      2312161.767     0.990
                                                     -0.639     0.000

   8   2s1/2 -1/2  -1   7     -48.06100130      -209121.322    -0.998
   8   2s1/2  1/2  -1   3     -48.06493367       209099.424     0.998
                                                    -21.897     0.000

   8   2p3/2 -3/2  -2   9     -40.11612219       -35188.689    -0.998
   8   2p3/2 -1/2  -2   4     -40.11714570       -11681.483    -0.337
   8   2p1/2 -1/2   1   5     -40.75176672       -61929.224     0.336
   8   2p3/2  1/2  -2   3     -40.11817244        11777.093     0.328
   8   2p1/2  1/2   1   3     -40.75076271        61837.368    -0.327
   8   2p3/2  3/2  -2   3     -40.11920245        35184.991     0.998
                                                      0.056     0.000

   8   3s1/2 -1/2  -1  11      -4.49644102       -29947.364    -1.000
   8   3s1/2  1/2  -1   3      -4.50566241        29956.903     1.000
                                                      9.538    -0.000

   8   3p3/2 -3/2  -2  13      -2.38894034        -4286.611    -1.000
   8   3p3/2 -1/2  -2   4      -2.39170333        -1311.517    -0.431
   8   3p1/2 -1/2   1   5      -2.47192490        -7686.657     0.431
   8   3p3/2  1/2  -2   4      -2.39467222         1594.680     0.224
   8   3p1/2  1/2   1   4      -2.46894227         7401.337    -0.223
   8   3p3/2  3/2  -2   3      -2.39790121         4288.769     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.941
                                      (S)           -12.998
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000880


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321170799
                  INT       -0.0321170799     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000820766
                  INT       -0.0000820766     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019660
                  INT        0.0000019660     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280795508
                  INT       -0.0280795508     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001801954
                  INT       -0.0001801954     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000530099
                  INT       -0.0000530099     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032177840
                  INT       -0.0032177840     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018227121
                  INT       -0.0018227121     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000394798
                  INT        0.0000394798     RAT   1.0000000000
 IT   4  charge   DNS        0.0132710034
                  INT        0.0132710034     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022714233
                  INT       -0.0022714233     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026709
                  INT       -0.0000026709     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326998128
                  INT       -0.0326998128     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000862199
                  INT       -0.0000862199     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001246
                  INT       -0.0000001246     RAT   1.0000000004
 IT   6  charge   DNS       -0.0482392889
                  INT       -0.0482392889     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004280136
                  INT       -0.0004280136     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000125993
                  INT        0.0000125993     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395945047
                  INT       -0.0395945047     RAT   1.0000000000
 IT   7  spin     DNS        0.0001384378
                  INT        0.0001384378     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000363015
                  INT       -0.0000363015     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220400174
                  INT       -0.0220400174     RAT   1.0000000000
 IT   8  spin     DNS        0.0034568749
                  INT        0.0034568749     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001692994
                  INT       -0.0001692994     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000125193
 <SCF>:     TOTDOSEF    31.3329992296  TOTDOSEFX   31.3329992296

 <CHRDNS>:  TOTNOS       9.0000125193  DQ           0.0000125193
 <CHRDNS>:  TOTDOS      31.3329992296  TOTDOSX     31.3329992296


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001252 els.
 E_F CORRECTION     -0.00000040
 NEW FERMI ENERGY    0.69874776


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.01 s      0.00
  p    1.6249   1.5356    0.0063  -0.0006   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0137   0.0005  -0.00090 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0030   0.0004  -0.00021  0.00000   -0.01
 sum   3.6849   2.9717    0.0236   0.0000  -0.00080 -0.00001    -1.02 v+c   -1.02
 E_band         1.28617970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0000  -0.0002  -0.00000  0.00000    -1.24 s      0.47
  p    2.7377   0.6657   -0.0125  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9926   2.6026   -0.3423  -0.0049   0.01592 -0.00022    -0.03 cor    0.47
  f    0.3878   0.0666    0.0029   0.0004  -0.00017  0.00001   -0.00
 sum  20.2986   3.8983   -0.3518  -0.0050   0.01588 -0.00023    -1.30 v+c   -0.83
 E_band         2.21300612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.88 s      2.78
  p    2.5592   0.7313   -0.0075  -0.0007   0.00018 -0.00002    -0.01 ns    -0.02
  d   18.2131   3.5910   -0.2089  -0.0280   0.00658  0.00041     0.21 cor    2.76
  f    0.3735   0.0634    0.0029   0.0003  -0.00018  0.00001   -0.00
 sum  21.3213   4.9917   -0.2134  -0.0289   0.00659  0.00040    -2.69 v+c    0.08
 E_band         2.86279617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.06 s      6.49
  p    2.4974   0.7718   -0.0049  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1884   4.5998    0.1584  -0.0633  -0.01653  0.00057     0.48 cor    6.46
  f    0.3599   0.0605    0.0028   0.0003  -0.00017  0.00001   -0.00
 sum  20.2209   6.0709    0.1566  -0.0651  -0.01651  0.00056    -4.58 v+c    1.88
 E_band         3.49912602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0029   0.0002  -0.00000 -0.00000     0.79 s      0.02
  p    1.5608   1.5397    0.0073  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0068  -0.0009   0.00065 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00008 -0.00000    0.00
 sum   4.0962   3.0090    0.0021  -0.0011   0.00058  0.00000     0.81 v+c    0.83
 E_band         1.26771161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0028  -0.0001  -0.00000  0.00000    -0.26 s      0.09
  p    2.2122   0.7197    0.0042  -0.0008  -0.00017  0.00001     0.02 ns    -0.00
  d   12.4573   2.5913    0.1407  -0.0010  -0.00619  0.00008     0.02 cor    0.08
  f    0.3845   0.0685   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  15.2785   3.9326    0.1466  -0.0021  -0.00629  0.00008    -0.22 v+c   -0.13
 E_band         2.16565755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0028   0.0001  -0.00000 -0.00000     0.49 s     -0.83
  p    2.1077   0.7788    0.0049  -0.0005  -0.00018  0.00001     0.01 ns     0.00
  d   17.1956   3.5856    0.2379   0.0096  -0.00740 -0.00024    -0.10 cor   -0.83
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8983   5.0237    0.2445   0.0088  -0.00751 -0.00024     0.41 v+c   -0.42
 E_band         2.80912015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0027   0.0013  -0.00000 -0.00000     7.58 s    -13.00
  p    2.0900   0.8112    0.0028   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2089   4.6074    0.2012   0.1279   0.04541 -0.00169    -1.18 cor  -12.94
  f    0.3544   0.0625   -0.0010  -0.0002   0.00007 -0.00000    0.00
 sum  23.8846   6.1041    0.2057   0.1302   0.04534 -0.00170     6.38 v+c   -6.56
 E_band         3.45941101 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3330   9.0000             0.0079           -0.00023
 E_band         4.88609776 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971699357129653     
 <SCF>:   QEL    21.898314153944121     
 <SCF>:   QEL    22.991720891738773     
 <SCF>:   QEL    24.070916465674234     
 <SCF>:   QEL    13.009016207764482     
 <SCF>:   QEL    21.932552563053726     
 <SCF>:   QEL    23.023743292080148     
 <SCF>:   QEL    24.104099306307333     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830   0.00000    1  -0.00607   0.00425
       2   721  22  21.89831  -0.10169   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00902   0.00902  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10410   0.10410   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107254

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  2.9302D-05     B =  1.6652D-05
     rms-error for type  2:  V =  1.1064D-04     B =  3.2854D-05
     rms-error for type  3:  V =  4.2051D-05     B =  1.2320D-04
     rms-error for type  4:  V =  3.7547D-05     B =  2.2790D-04
     rms-error for type  5:  V =  4.7124D-05     B =  1.9213D-05
     rms-error for type  6:  V =  3.2452D-05     B =  4.8616D-05
     rms-error for type  7:  V =  2.2693D-05     B =  1.9683D-04
     rms-error for type  8:  V =  2.4615D-05     B =  3.1978D-04
     iter.  51     average:  V =  1.1064D-04     B =  3.1978D-04

     execution time for last iteration        11.944 sec


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


 *******************************************************************************
  51 ERR 0.111E-03 0.320E-03 EF  0.69875 -0.00000 D  31.333 M   0.0079  -0.0002
     ETOT      -3090.30107254    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389307     2     2    core     -
          Al     1  13   2  s  1/2      -6.752292     2     4    core     -
          Al     1  13   2  p  1/2      -3.995390
          Al     1  13   2  p  3/2      -3.963065     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625157     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135882     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691719
          Ti     2  22   2  p  3/2     -31.268719     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372756     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688723
          Ti     2  22   3  p  3/2      -1.640609     6    18    core     -

          V      3  23   1  s  1/2    -392.033594     2     2    core     -
          V      3  23   2  s  1/2     -42.988946     2     4    core     -
          V      3  23   2  p  1/2     -36.113302
          V      3  23   2  p  3/2     -35.593010     6    10    core     -
          V      3  23   3  s  1/2      -3.935456     2    12    core     -
          V      3  23   3  p  1/2      -2.079201
          V      3  23   3  p  3/2      -2.017760     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205873     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051069     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739305
          Cr     4  24   2  p  3/2     -40.105712     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490483     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460146
          Cr     4  24   3  p  3/2      -2.383432     6    18    core     -

          Al     5  13   1  s  1/2    -109.408736     2     2    core     -
          Al     5  13   2  s  1/2      -6.766658     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645732     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158197     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713842
          Ti     6  22   2  p  3/2     -31.290852     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389880     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704487
          Ti     6  22   3  p  3/2      -1.656238     6    18    core     -

          V      7  23   1  s  1/2    -392.053191     2     2    core     -
          V      7  23   2  s  1/2     -43.009054     2     4    core     -
          V      7  23   2  p  1/2     -36.133344
          V      7  23   2  p  3/2     -35.613054     6    10    core     -
          V      7  23   3  s  1/2      -3.952138     2    12    core     -
          V      7  23   3  p  1/2      -2.094949
          V      7  23   3  p  3/2      -2.033399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218545     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062980     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751276
          Cr     8  24   2  p  3/2     -40.117676     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501052     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470201
          Cr     8  24   3  p  3/2      -2.393421     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38931336      -345271.904    -0.997
   1   1s1/2  1/2  -1   2    -109.38930157       345271.911     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229841       -23338.535    -1.000
   1   2s1/2  1/2  -1   3      -6.75228537        23338.530     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307239        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306728        -1181.876    -0.333
   1   2p1/2 -1/2   1   5      -3.99538786        -6005.298     0.333
   1   2p3/2  1/2  -2   3      -3.96306217         1180.939     0.334
   1   2p1/2  1/2   1   3      -3.99539297         6006.234    -0.333
   1   2p3/2  3/2  -2   3      -3.96305706         3544.222     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    -355.62515842     -1761355.383    -0.992
   2   1s1/2  1/2  -1   2    -355.62515622      1761355.391     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13593558      -154129.528    -0.999
   2   2s1/2  1/2  -1   3     -38.13582779       154130.107     0.999
                                                      0.579    -0.000

   2   2p3/2 -3/2  -2  10     -31.26876168       -25846.371    -0.998
   2   2p3/2 -1/2  -2   3     -31.26873307        -8616.938    -0.333
   2   2p1/2 -1/2   1   5     -31.69170460       -45066.603     0.332
   2   2p3/2  1/2  -2   3     -31.26870447         8614.010     0.333
   2   2p1/2  1/2   1   3     -31.69173265        45069.432    -0.332
   2   2p3/2  3/2  -2   2     -31.26867587        25846.470     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37291070       -21224.994    -1.000
   2   3s1/2  1/2  -1   3      -3.37260045        21224.873     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.64076171        -2967.245    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065976         -994.398    -0.328
   2   3p1/2 -1/2   1   5      -1.68867294        -5183.250     0.327
   2   3p3/2  1/2  -2   3      -1.64055825          983.851     0.339
   2   3p1/2  1/2   1   3      -1.68877466         5193.827    -0.339
   2   3p3/2  3/2  -2   3      -1.64045717         2967.212     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.463
                                      (S)             0.466
  *********************************************************


          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   6    -392.03359619     -2023733.346    -0.991
   3   1s1/2  1/2  -1   2    -392.03359145      2023733.442     0.991
                                                      0.096    -0.000

   3   2s1/2 -1/2  -1   7     -42.98929756      -180156.111    -0.998
   3   2s1/2  1/2  -1   3     -42.98859376       180159.979     0.998
                                                      3.868    -0.000

   3   2p3/2 -3/2  -2   9     -35.59328682       -30275.786    -0.998
   3   2p3/2 -1/2  -2   3     -35.59310188       -10101.063    -0.332
   3   2p1/2 -1/2   1   5     -36.11321174       -53004.809     0.331
   3   2p3/2  1/2  -2   3     -35.59291708        10083.040     0.334
   3   2p1/2  1/2   1   3     -36.11339271        53022.169    -0.333
   3   2p3/2  3/2  -2   3     -35.59273240        30276.440     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93637054       -25390.893    -1.000
   3   3s1/2  1/2  -1   3      -3.93454231        25389.679     1.000
                                                     -1.213     0.000

   3   3p3/2 -3/2  -2  14      -2.01865419        -3599.923    -1.000
   3   3p3/2 -1/2  -2   4      -2.01804629        -1230.636    -0.307
   3   3p1/2 -1/2   1   5      -2.07891349        -6292.208     0.307
   3   3p3/2  1/2  -2   4      -2.01745033         1171.716     0.359
   3   3p1/2  1/2   1   4      -2.07951125         6351.408    -0.359
   3   3p3/2  3/2  -2   3      -2.01686564         3599.637     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.735
                                      (S)             2.750
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000524

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20587995     -2312159.661    -0.990
   4   1s1/2  1/2  -1   2    -430.20586526      2312159.983     0.990
                                                      0.322    -0.000

   4   2s1/2 -1/2  -1   7     -48.05203297      -209103.994    -0.998
   4   2s1/2  1/2  -1   3     -48.05010445       209114.709     0.998
                                                     10.714    -0.000

   4   2p3/2 -3/2  -2   9     -40.10646796       -35185.678    -0.998
   4   2p3/2 -1/2  -2   3     -40.10596303       -11752.417    -0.331
   4   2p1/2 -1/2   1   5     -40.73905976       -61860.548     0.329
   4   2p3/2  1/2  -2   3     -40.10545888        11705.470     0.335
   4   2p1/2  1/2   1   3     -40.73955280        61905.658    -0.334
   4   2p3/2  3/2  -2   3     -40.10495551        35187.487     0.998
                                                     -0.027    -0.000

   4   3s1/2 -1/2  -1  11      -4.49274996       -29943.116    -1.000
   4   3s1/2  1/2  -1   3      -4.48821699        29938.499     1.000
                                                     -4.617     0.000

   4   3p3/2 -3/2  -2  14      -2.38563564        -4285.186    -1.000
   4   3p3/2 -1/2  -2   4      -2.38410898        -1503.391    -0.281
   4   3p1/2 -1/2   1   5      -2.45946535        -7487.066     0.280
   4   3p3/2  1/2  -2   4      -2.38264204         1364.678     0.383
   4   3p1/2  1/2   1   4      -2.46093894         7626.820    -0.383
   4   3p3/2  3/2  -2   3      -2.38122833         4284.145     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.391
                                      (S)             6.420
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000518

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873403      -345274.882    -0.997
   5   1s1/2  1/2  -1   2    -109.40873880       345274.891     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665628       -23349.214    -1.000
   5   2s1/2  1/2  -1   2      -6.76665958        23349.225     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757334        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757447        -1182.156    -0.333
   5   2p1/2 -1/2   1   5      -4.00992637        -6010.160     0.333
   5   2p3/2  1/2  -2   3      -3.97757560         1182.363     0.333
   5   2p1/2  1/2   1   3      -4.00992524         6009.951    -0.333
   5   2p3/2  3/2  -2   2      -3.97757673         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573505     -1761353.955    -0.992
   6   1s1/2  1/2  -1   2    -355.64572855      1761353.984     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820132      -154128.898    -0.999
   6   2s1/2  1/2  -1   2     -38.15819261       154128.914     0.999
                                                      0.016    -0.000

   6   2p3/2 -3/2  -2  10     -31.29085653       -25845.958    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085332        -8615.485    -0.333
   6   2p1/2 -1/2   1   5     -31.71384075       -45067.029     0.332
   6   2p3/2  1/2  -2   3     -31.29085011         8615.155     0.333
   6   2p1/2  1/2   1   3     -31.71384395        45067.358    -0.332
   6   2p3/2  3/2  -2   2     -31.29084690        25845.960     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989674       -21253.716    -1.000
   6   3s1/2  1/2  -1   3      -3.38986405        21253.772     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625651        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624402         -991.938    -0.333
   6   3p1/2 -1/2   1   5      -1.70448100        -5199.275     0.332
   6   3p3/2  1/2  -2   3      -1.65623154          990.645     0.334
   6   3p1/2  1/2   1   3      -1.70449337         5200.546    -0.334
   6   3p3/2  3/2  -2   3      -1.65621906         2973.882     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000112

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05319249     -2023733.620    -0.991
   7   1s1/2  1/2  -1   2    -392.05318895      2023733.608     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00893500      -180158.793    -0.998
   7   2s1/2  1/2  -1   3     -43.00917394       180157.457     0.998
                                                     -1.336     0.000

   7   2p3/2 -3/2  -2   9     -35.61296074       -30276.114    -0.998
   7   2p3/2 -1/2  -2   3     -35.61302278       -10088.976    -0.333
   7   2p1/2 -1/2   1   5     -36.13337415       -53016.203     0.332
   7   2p3/2  1/2  -2   3     -35.61308483        10095.027     0.332
   7   2p1/2  1/2   1   3     -36.13331344        53010.382    -0.331
   7   2p3/2  3/2  -2   3     -35.61314690        30275.887     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95183117       -25411.876    -1.000
   7   3s1/2  1/2  -1   3      -3.95244411        25412.338     1.000
                                                      0.462    -0.000

   7   3p3/2 -3/2  -2  14      -2.03310083        -3605.036    -1.000
   7   3p3/2 -1/2  -2   4      -2.03329821        -1192.025    -0.342
   7   3p1/2 -1/2   1   5      -2.09504966        -6341.823     0.342
   7   3p3/2  1/2  -2   3      -2.03349686         1211.648     0.325
   7   3p1/2  1/2   1   3      -2.09485029         6322.086    -0.324
   7   3p3/2  3/2  -2   3      -2.03369681         3605.152     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.882
                                      (S)            -0.886
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000116

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21853524     -2312162.421    -0.990
   8   1s1/2  1/2  -1   2    -430.21855424      2312161.786     0.990
                                                     -0.635     0.000

   8   2s1/2 -1/2  -1   7     -48.06102584      -209121.289    -0.998
   8   2s1/2  1/2  -1   3     -48.06493374       209099.527     0.998
                                                    -21.762     0.000

   8   2p3/2 -3/2  -2   9     -40.11614582       -35188.685    -0.998
   8   2p3/2 -1/2  -2   4     -40.11716297       -11681.779    -0.337
   8   2p1/2 -1/2   1   5     -40.75177773       -61928.955     0.336
   8   2p3/2  1/2  -2   3     -40.11818331        11776.794     0.328
   8   2p1/2  1/2   1   3     -40.75077997        61837.671    -0.327
   8   2p3/2  3/2  -2   3     -40.11920688        35185.009     0.998
                                                      0.056     0.000

   8   3s1/2 -1/2  -1  11      -4.49647044       -29947.396    -1.000
   8   3s1/2  1/2  -1   3      -4.50563385        29956.882     1.000
                                                      9.486    -0.000

   8   3p3/2 -3/2  -2  13      -2.38896910        -4286.618    -1.000
   8   3p3/2 -1/2  -2   4      -2.39171599        -1312.122    -0.430
   8   3p1/2 -1/2   1   5      -2.47191317        -7686.048     0.430
   8   3p3/2  1/2  -2   4      -2.39466636         1593.479     0.224
   8   3p1/2  1/2   1   4      -2.46894913         7402.547    -0.224
   8   3p3/2  3/2  -2   3      -2.39787339         4288.764     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.855
                                      (S)           -12.911
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000874


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321169863
                  INT       -0.0321169863     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000821340
                  INT       -0.0000821340     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019734
                  INT        0.0000019734     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280796780
                  INT       -0.0280796780     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001765882
                  INT       -0.0001765882     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000530399
                  INT       -0.0000530399     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032179790
                  INT       -0.0032179790     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018102060
                  INT       -0.0018102060     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000389316
                  INT        0.0000389316     RAT   1.0000000000
 IT   4  charge   DNS        0.0132718545
                  INT        0.0132718545     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022583288
                  INT       -0.0022583288     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026940
                  INT       -0.0000026940     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326997389
                  INT       -0.0326997389     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000858973
                  INT       -0.0000858973     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001227
                  INT       -0.0000001227     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482391184
                  INT       -0.0482391184     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004280998
                  INT       -0.0004280998     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000125077
                  INT        0.0000125077     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395942145
                  INT       -0.0395942145     RAT   1.0000000000
 IT   7  spin     DNS        0.0001409092
                  INT        0.0001409092     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000366798
                  INT       -0.0000366798     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220405831
                  INT       -0.0220405831     RAT   1.0000000000
 IT   8  spin     DNS        0.0034285047
                  INT        0.0034285047     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001683866
                  INT       -0.0001683866     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999934372
 <SCF>:     TOTDOSEF    31.3331803408  TOTDOSEFX   31.3331803408

 <CHRDNS>:  TOTNOS       8.9999934372  DQ          -0.0000065628
 <CHRDNS>:  TOTDOS      31.3331803408  TOTDOSX     31.3331803408


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000656 els.
 E_F CORRECTION      0.00000021
 NEW FERMI ENERGY    0.69874797


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.01 s      0.00
  p    1.6250   1.5356    0.0062  -0.0006   0.00031 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0136   0.0005  -0.00089 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0030   0.0004  -0.00021  0.00000   -0.01
 sum   3.6849   2.9717    0.0234  -0.0000  -0.00080 -0.00001    -1.02 v+c   -1.02
 E_band         1.28617961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0000  -0.0002  -0.00000  0.00000    -1.24 s      0.47
  p    2.7377   0.6657   -0.0126  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9925   2.6026   -0.3407  -0.0048   0.01582 -0.00022    -0.03 cor    0.46
  f    0.3878   0.0666    0.0029   0.0004  -0.00017  0.00001   -0.00
 sum  20.2986   3.8983   -0.3504  -0.0049   0.01577 -0.00023    -1.30 v+c   -0.84
 E_band         2.21300607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.86 s      2.75
  p    2.5592   0.7313   -0.0076  -0.0007   0.00018 -0.00002    -0.01 ns    -0.01
  d   18.2132   3.5910   -0.2087  -0.0277   0.00659  0.00041     0.21 cor    2.73
  f    0.3735   0.0634    0.0028   0.0003  -0.00018  0.00001   -0.00
 sum  21.3214   4.9917   -0.2133  -0.0286   0.00660  0.00039    -2.67 v+c    0.06
 E_band         2.86279572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.02 s      6.42
  p    2.4974   0.7718   -0.0050  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1886   4.5998    0.1558  -0.0627  -0.01633  0.00056     0.47 cor    6.39
  f    0.3599   0.0605    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  20.2211   6.0709    0.1538  -0.0645  -0.01630  0.00056    -4.55 v+c    1.84
 E_band         3.49912951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0029   0.0002  -0.00000 -0.00000     0.78 s      0.02
  p    1.5608   1.5397    0.0072  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0068  -0.0009   0.00064 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0962   3.0090    0.0020  -0.0011   0.00057  0.00000     0.79 v+c    0.81
 E_band         1.26771140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0028  -0.0001  -0.00000  0.00000    -0.27 s      0.10
  p    2.2122   0.7197    0.0041  -0.0008  -0.00017  0.00001     0.02 ns    -0.00
  d   12.4573   2.5913    0.1391  -0.0010  -0.00614  0.00008     0.02 cor    0.10
  f    0.3845   0.0685   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  15.2785   3.9326    0.1448  -0.0022  -0.00625  0.00008    -0.23 v+c   -0.13
 E_band         2.16565892 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0028   0.0001  -0.00000 -0.00000     0.52 s     -0.89
  p    2.1077   0.7788    0.0047  -0.0005  -0.00018  0.00001     0.01 ns     0.00
  d   17.1956   3.5856    0.2366   0.0099  -0.00730 -0.00025    -0.10 cor   -0.88
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8983   5.0237    0.2429   0.0091  -0.00741 -0.00025     0.43 v+c   -0.45
 E_band         2.80912184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0027   0.0013  -0.00000 -0.00000     7.52 s    -12.91
  p    2.0900   0.8112    0.0026   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2093   4.6074    0.2000   0.1270   0.04509 -0.00168    -1.18 cor  -12.85
  f    0.3544   0.0625   -0.0010  -0.0002   0.00007 -0.00000    0.00
 sum  23.8850   6.1041    0.2042   0.1293   0.04502 -0.00169     6.32 v+c   -6.53
 E_band         3.45941722 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0079           -0.00023
 E_band         4.88610098 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971695634746965     
 <SCF>:   QEL    21.898312819595706     
 <SCF>:   QEL    22.991719091170232     
 <SCF>:   QEL    24.070919138377914     
 <SCF>:   QEL    13.009011192210126     
 <SCF>:   QEL    21.932553410631698     
 <SCF>:   QEL    23.023744336876106     
 <SCF>:   QEL    24.104104463769954     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89831  -0.10169  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10410   0.10410  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107251

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  4.2889D-05     B =  1.1403D-05
     rms-error for type  2:  V =  1.0819D-04     B =  2.0412D-05
     rms-error for type  3:  V =  4.9472D-05     B =  1.0694D-04
     rms-error for type  4:  V =  8.8229D-05     B =  2.2657D-04
     rms-error for type  5:  V =  8.4567D-05     B =  1.9820D-05
     rms-error for type  6:  V =  3.5592D-05     B =  2.9362D-05
     rms-error for type  7:  V =  2.6896D-05     B =  1.4708D-04
     rms-error for type  8:  V =  5.9452D-05     B =  3.0967D-04
     iter.  52     average:  V =  1.0819D-04     B =  3.0967D-04

     execution time for last iteration        11.935 sec


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


 *******************************************************************************
  52 ERR 0.108E-03 0.310E-03 EF  0.69875  0.00000 D  31.333 M   0.0079  -0.0002
     ETOT      -3090.30107251    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389308     2     2    core     -
          Al     1  13   2  s  1/2      -6.752291     2     4    core     -
          Al     1  13   2  p  1/2      -3.995390
          Al     1  13   2  p  3/2      -3.963064     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625155     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135881     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691718
          Ti     2  22   2  p  3/2     -31.268718     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372755     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688723
          Ti     2  22   3  p  3/2      -1.640609     6    18    core     -

          V      3  23   1  s  1/2    -392.033593     2     2    core     -
          V      3  23   2  s  1/2     -42.988946     2     4    core     -
          V      3  23   2  p  1/2     -36.113302
          V      3  23   2  p  3/2     -35.593010     6    10    core     -
          V      3  23   3  s  1/2      -3.935456     2    12    core     -
          V      3  23   3  p  1/2      -2.079201
          V      3  23   3  p  3/2      -2.017760     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205874     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051070     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739307
          Cr     4  24   2  p  3/2     -40.105713     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490484     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460146
          Cr     4  24   3  p  3/2      -2.383432     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766658     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645733     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158197     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713843
          Ti     6  22   2  p  3/2     -31.290852     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389881     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704487
          Ti     6  22   3  p  3/2      -1.656238     6    18    core     -

          V      7  23   1  s  1/2    -392.053192     2     2    core     -
          V      7  23   2  s  1/2     -43.009056     2     4    core     -
          V      7  23   2  p  1/2     -36.133345
          V      7  23   2  p  3/2     -35.613055     6    10    core     -
          V      7  23   3  s  1/2      -3.952138     2    12    core     -
          V      7  23   3  p  1/2      -2.094949
          V      7  23   3  p  3/2      -2.033399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218547     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062982     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751278
          Cr     8  24   2  p  3/2     -40.117678     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501053     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470201
          Cr     8  24   3  p  3/2      -2.393422     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38931361      -345271.906    -0.997
   1   1s1/2  1/2  -1   2    -109.38930173       345271.914     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229791       -23338.534    -1.000
   1   2s1/2  1/2  -1   3      -6.75228476        23338.530     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307187        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306671        -1181.880    -0.333
   1   2p1/2 -1/2   1   5      -3.99538724        -6005.294     0.333
   1   2p3/2  1/2  -2   3      -3.96306156         1180.935     0.334
   1   2p1/2  1/2   1   3      -3.99539240         6006.238    -0.333
   1   2p3/2  3/2  -2   3      -3.96305640         3544.222     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    -355.62515655     -1761355.382    -0.992
   2   1s1/2  1/2  -1   2    -355.62515436      1761355.390     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13593430      -154129.528    -0.999
   2   2s1/2  1/2  -1   3     -38.13582719       154130.103     0.999
                                                      0.575    -0.000

   2   2p3/2 -3/2  -2  10     -31.26876036       -25846.371    -0.998
   2   2p3/2 -1/2  -2   3     -31.26873194        -8616.928    -0.333
   2   2p1/2 -1/2   1   5     -31.69170363       -45066.612     0.332
   2   2p3/2  1/2  -2   3     -31.26870351         8614.019     0.333
   2   2p1/2  1/2   1   3     -31.69173151        45069.422    -0.332
   2   2p3/2  3/2  -2   2     -31.26867510        25846.469     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37290946       -21224.992    -1.000
   2   3s1/2  1/2  -1   3      -3.37260125        21224.872     1.000
                                                     -0.120     0.000

   2   3p3/2 -3/2  -2  14      -1.64076052        -2967.245    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065926         -994.362    -0.328
   2   3p1/2 -1/2   1   5      -1.68867309        -5183.285     0.327
   2   3p3/2  1/2  -2   3      -1.64055842          983.886     0.339
   2   3p1/2  1/2   1   3      -1.68877414         5193.792    -0.339
   2   3p3/2  3/2  -2   3      -1.64045801         2967.212     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.459
                                      (S)             0.463
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000198

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03359569     -2023733.346    -0.991
   3   1s1/2  1/2  -1   2    -392.03359096      2023733.441     0.991
                                                      0.095    -0.000

   3   2s1/2 -1/2  -1   7     -42.98929573      -180156.121    -0.998
   3   2s1/2  1/2  -1   3     -42.98859578       180159.968     0.998
                                                      3.846    -0.000

   3   2p3/2 -3/2  -2   9     -35.59328534       -30275.787    -0.998
   3   2p3/2 -1/2  -2   3     -35.59310141       -10101.014    -0.332
   3   2p1/2 -1/2   1   5     -36.11321226       -53004.856     0.331
   3   2p3/2  1/2  -2   3     -35.59291761        10083.089     0.334
   3   2p1/2  1/2   1   3     -36.11339224        53022.122    -0.333
   3   2p3/2  3/2  -2   3     -35.59273394        30276.438     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93636558       -25390.889    -1.000
   3   3s1/2  1/2  -1   3      -3.93454734        25389.682     1.000
                                                     -1.206     0.000

   3   3p3/2 -3/2  -2  14      -2.01864935        -3599.922    -1.000
   3   3p3/2 -1/2  -2   4      -2.01804484        -1230.462    -0.307
   3   3p1/2 -1/2   1   5      -2.07891503        -6292.383     0.307
   3   3p3/2  1/2  -2   4      -2.01745213         1171.864     0.359
   3   3p1/2  1/2   1   4      -2.07950954         6351.259    -0.358
   3   3p3/2  3/2  -2   3      -2.01687056         3599.638     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.720
                                      (S)             2.735
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20588085     -2312159.661    -0.990
   4   1s1/2  1/2  -1   2    -430.20586622      2312159.981     0.990
                                                      0.320    -0.000

   4   2s1/2 -1/2  -1   7     -48.05202847      -209104.027    -0.998
   4   2s1/2  1/2  -1   3     -48.05011132       209114.678     0.998
                                                     10.651    -0.000

   4   2p3/2 -3/2  -2   9     -40.10646471       -35185.684    -0.998
   4   2p3/2 -1/2  -2   3     -40.10596275       -11752.277    -0.331
   4   2p1/2 -1/2   1   5     -40.73906241       -61860.682     0.330
   4   2p3/2  1/2  -2   3     -40.10546158        11705.607     0.335
   4   2p1/2  1/2   1   3     -40.73955254        61905.527    -0.334
   4   2p3/2  3/2  -2   3     -40.10496117        35187.482     0.998
                                                     -0.027    -0.000

   4   3s1/2 -1/2  -1  11      -4.49273689       -29943.101    -1.000
   4   3s1/2  1/2  -1   3      -4.48823036        29938.515     1.000
                                                     -4.586     0.000

   4   3p3/2 -3/2  -2  14      -2.38562297        -4285.183    -1.000
   4   3p3/2 -1/2  -2   4      -2.38410552        -1502.920    -0.281
   4   3p1/2 -1/2   1   5      -2.45946910        -7487.542     0.281
   4   3p3/2  1/2  -2   4      -2.38264708         1365.015     0.383
   4   3p1/2  1/2   1   4      -2.46093415         7626.479    -0.382
   4   3p3/2  3/2  -2   3      -2.38124127         4284.149     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.356
                                      (S)             6.385
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000515

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873512      -345274.884    -0.997
   5   1s1/2  1/2  -1   2    -109.40873976       345274.893     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665625       -23349.214    -1.000
   5   2s1/2  1/2  -1   2      -6.76665940        23349.225     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757331        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757438        -1182.162    -0.333
   5   2p1/2 -1/2   1   5      -4.00992623        -6010.155     0.333
   5   2p3/2  1/2  -2   3      -3.97757545         1182.358     0.333
   5   2p1/2  1/2   1   3      -4.00992515         6009.956    -0.333
   5   2p3/2  3/2  -2   2      -3.97757652         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573575     -1761353.956    -0.992
   6   1s1/2  1/2  -1   2    -355.64572930      1761353.985     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820252      -154128.895    -0.999
   6   2s1/2  1/2  -1   2     -38.15819234       154128.919     0.999
                                                      0.024    -0.000

   6   2p3/2 -3/2  -2  10     -31.29085759       -25845.958    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085400        -8615.504    -0.333
   6   2p1/2 -1/2   1   5     -31.71384106       -45067.011     0.332
   6   2p3/2  1/2  -2   3     -31.29085042         8615.136     0.333
   6   2p1/2  1/2   1   3     -31.71384464        45067.376    -0.332
   6   2p3/2  3/2  -2   2     -31.29084683        25845.961     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989904       -21253.716    -1.000
   6   3s1/2  1/2  -1   3      -3.38986203        21253.771     1.000
                                                      0.055    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625879        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624488         -992.011    -0.332
   6   3p1/2 -1/2   1   5      -1.70448044        -5199.201     0.332
   6   3p3/2  1/2  -2   3      -1.65623098          990.571     0.334
   6   3p1/2  1/2   1   3      -1.70449422         5200.619    -0.334
   6   3p3/2  3/2  -2   3      -1.65621708         2973.882     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.107
  *********************************************************


          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  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05319393     -2023733.621    -0.991
   7   1s1/2  1/2  -1   2    -392.05319035      2023733.608     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.00893274      -180158.813    -0.998
   7   2s1/2  1/2  -1   3     -43.00917833       180157.440     0.998
                                                     -1.373     0.000

   7   2p3/2 -3/2  -2   9     -35.61295925       -30276.117    -0.998
   7   2p3/2 -1/2  -2   3     -35.61302302       -10088.892    -0.333
   7   2p1/2 -1/2   1   5     -36.13337612       -53016.285     0.332
   7   2p3/2  1/2  -2   3     -35.61308681        10095.112     0.332
   7   2p1/2  1/2   1   3     -36.13331371        53010.301    -0.331
   7   2p3/2  3/2  -2   3     -35.61315062        30275.884     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95182269       -25411.870    -1.000
   7   3s1/2  1/2  -1   3      -3.95245288        25412.345     1.000
                                                      0.474    -0.000

   7   3p3/2 -3/2  -2  14      -2.03309254        -3605.034    -1.000
   7   3p3/2 -1/2  -2   4      -2.03329546        -1191.756    -0.342
   7   3p1/2 -1/2   1   5      -2.09505268        -6342.094     0.342
   7   3p3/2  1/2  -2   3      -2.03349972         1211.933     0.324
   7   3p1/2  1/2   1   3      -2.09484768         6321.800    -0.324
   7   3p3/2  3/2  -2   3      -2.03370536         3605.153     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.907
                                      (S)            -0.912
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000120

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21853734     -2312162.420    -0.990
   8   1s1/2  1/2  -1   2    -430.21855625      2312161.786     0.990
                                                     -0.633     0.000

   8   2s1/2 -1/2  -1   7     -48.06103471      -209121.253    -0.998
   8   2s1/2  1/2  -1   3     -48.06492870       209099.568     0.998
                                                    -21.685     0.000

   8   2p3/2 -3/2  -2   9     -40.11615325       -35188.679    -0.998
   8   2p3/2 -1/2  -2   4     -40.11716679       -11681.946    -0.337
   8   2p1/2 -1/2   1   5     -40.75177792       -61928.796     0.336
   8   2p3/2  1/2  -2   3     -40.11818350        11776.622     0.328
   8   2p1/2  1/2   1   3     -40.75078371        61837.837    -0.327
   8   2p3/2  3/2  -2   3     -40.11920341        35185.016     0.998
                                                      0.055     0.000

   8   3s1/2 -1/2  -1  11      -4.49648732       -29947.412    -1.000
   8   3s1/2  1/2  -1   3      -4.50561787        29956.868     1.000
                                                      9.455    -0.000

   8   3p3/2 -3/2  -2  13      -2.38898554        -4286.622    -1.000
   8   3p3/2 -1/2  -2   4      -2.39172331        -1312.465    -0.430
   8   3p1/2 -1/2   1   5      -2.47190670        -7685.702     0.430
   8   3p3/2  1/2  -2   4      -2.39466320         1592.800     0.225
   8   3p1/2  1/2   1   4      -2.46895318         7403.230    -0.225
   8   3p3/2  3/2  -2   3      -2.39785781         4288.760     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.807
                                      (S)           -12.863
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000871


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321170467
                  INT       -0.0321170467     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000821199
                  INT       -0.0000821199     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019759
                  INT        0.0000019759     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280789430
                  INT       -0.0280789430     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001748267
                  INT       -0.0001748267     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000530207
                  INT       -0.0000530207     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032177586
                  INT       -0.0032177586     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018033603
                  INT       -0.0018033603     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000386554
                  INT        0.0000386554     RAT   1.0000000000
 IT   4  charge   DNS        0.0132720693
                  INT        0.0132720693     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022508896
                  INT       -0.0022508896     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000027005
                  INT       -0.0000027005     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326997441
                  INT       -0.0326997441     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000857011
                  INT       -0.0000857011     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001220
                  INT       -0.0000001220     RAT   0.9999999998
 IT   6  charge   DNS       -0.0482390587
                  INT       -0.0482390587     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004279081
                  INT       -0.0004279081     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000124569
                  INT        0.0000124569     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395942969
                  INT       -0.0395942969     RAT   1.0000000000
 IT   7  spin     DNS        0.0001420242
                  INT        0.0001420242     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000368407
                  INT       -0.0000368407     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220412880
                  INT       -0.0220412880     RAT   1.0000000000
 IT   8  spin     DNS        0.0034131303
                  INT        0.0034131303     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001678595
                  INT       -0.0001678595     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000034554
 <SCF>:     TOTDOSEF    31.3330737426  TOTDOSEFX   31.3330737426

 <CHRDNS>:  TOTNOS       9.0000034554  DQ           0.0000034554
 <CHRDNS>:  TOTDOS      31.3330737426  TOTDOSX     31.3330737426


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000346 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.69874786


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.01 s      0.00
  p    1.6249   1.5356    0.0061  -0.0006   0.00030 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0136   0.0005  -0.00089 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0030   0.0004  -0.00021  0.00000   -0.01
 sum   3.6849   2.9717    0.0232  -0.0000  -0.00080 -0.00001    -1.02 v+c   -1.02
 E_band         1.28617895 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0000  -0.0002  -0.00000  0.00000    -1.24 s      0.46
  p    2.7377   0.6657   -0.0126  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9924   2.6026   -0.3398  -0.0048   0.01576 -0.00022    -0.03 cor    0.46
  f    0.3878   0.0666    0.0029   0.0003  -0.00017  0.00001   -0.00
 sum  20.2985   3.8983   -0.3495  -0.0049   0.01571 -0.00023    -1.30 v+c   -0.84
 E_band         2.21300678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.85 s      2.73
  p    2.5592   0.7313   -0.0077  -0.0007   0.00018 -0.00002    -0.01 ns    -0.01
  d   18.2131   3.5910   -0.2085  -0.0276   0.00659  0.00040     0.21 cor    2.72
  f    0.3735   0.0634    0.0028   0.0003  -0.00018  0.00001   -0.00
 sum  21.3213   4.9917   -0.2131  -0.0285   0.00660  0.00039    -2.66 v+c    0.06
 E_band         2.86279543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -5.00 s      6.38
  p    2.4973   0.7718   -0.0051  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1885   4.5998    0.1545  -0.0624  -0.01622  0.00056     0.47 cor    6.36
  f    0.3599   0.0605    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  20.2209   6.0709    0.1524  -0.0642  -0.01620  0.00055    -4.53 v+c    1.82
 E_band         3.49913008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0029   0.0002  -0.00000 -0.00000     0.77 s      0.02
  p    1.5608   1.5397    0.0071  -0.0001  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0068  -0.0009   0.00063 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0962   3.0090    0.0019  -0.0011   0.00056  0.00000     0.79 v+c    0.81
 E_band         1.26771081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0027  -0.0001  -0.00000  0.00000    -0.28 s      0.11
  p    2.2122   0.7197    0.0040  -0.0008  -0.00017  0.00001     0.02 ns    -0.00
  d   12.4572   2.5913    0.1383  -0.0011  -0.00612  0.00008     0.02 cor    0.11
  f    0.3845   0.0685   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  15.2784   3.9326    0.1439  -0.0022  -0.00622  0.00008    -0.24 v+c   -0.13
 E_band         2.16565928 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0028   0.0001  -0.00000 -0.00000     0.53 s     -0.91
  p    2.1077   0.7788    0.0047  -0.0005  -0.00018  0.00001     0.01 ns     0.00
  d   17.1955   3.5856    0.2358   0.0100  -0.00725 -0.00025    -0.10 cor   -0.91
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8982   5.0237    0.2420   0.0093  -0.00736 -0.00025     0.44 v+c   -0.46
 E_band         2.80912137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0027   0.0013  -0.00000 -0.00000     7.49 s    -12.86
  p    2.0900   0.8112    0.0026   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2095   4.6074    0.1993   0.1265   0.04492 -0.00168    -1.17 cor  -12.81
  f    0.3544   0.0625   -0.0010  -0.0002   0.00007 -0.00000    0.00
 sum  23.8852   6.1041    0.2035   0.1289   0.04485 -0.00169     6.29 v+c   -6.51
 E_band         3.45941858 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3331   9.0000             0.0080           -0.00023
 E_band         4.88610115 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971693699261055     
 <SCF>:   QEL    21.898314572195250     
 <SCF>:   QEL    22.991719476732307     
 <SCF>:   QEL    24.070919771716461     
 <SCF>:   QEL    13.009009248016463     
 <SCF>:   QEL    21.932554505580335     
 <SCF>:   QEL    23.023744009818827     
 <SCF>:   QEL    24.104105251896438     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00607   0.00425
       2   721  22  21.89831  -0.10169  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107252

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  6.3640D-05     B =  1.0243D-05
     rms-error for type  2:  V =  8.0016D-05     B =  1.6156D-05
     rms-error for type  3:  V =  4.3905D-05     B =  9.9984D-05
     rms-error for type  4:  V =  9.9615D-05     B =  2.2418D-04
     rms-error for type  5:  V =  1.1708D-04     B =  2.0670D-05
     rms-error for type  6:  V =  2.4887D-05     B =  2.0920D-05
     rms-error for type  7:  V =  2.3613D-05     B =  1.2351D-04
     rms-error for type  8:  V =  6.3226D-05     B =  3.0640D-04
     iter.  53     average:  V =  1.1708D-04     B =  3.0640D-04

     execution time for last iteration        11.936 sec


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


 *******************************************************************************
  53 ERR 0.117E-03 0.306E-03 EF  0.69875 -0.00000 D  31.333 M   0.0080  -0.0002
     ETOT      -3090.30107252    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389308     2     2    core     -
          Al     1  13   2  s  1/2      -6.752291     2     4    core     -
          Al     1  13   2  p  1/2      -3.995390
          Al     1  13   2  p  3/2      -3.963064     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625150     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135878     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691715
          Ti     2  22   2  p  3/2     -31.268715     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372755     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688723
          Ti     2  22   3  p  3/2      -1.640609     6    18    core     -

          V      3  23   1  s  1/2    -392.033590     2     2    core     -
          V      3  23   2  s  1/2     -42.988944     2     4    core     -
          V      3  23   2  p  1/2     -36.113300
          V      3  23   2  p  3/2     -35.593008     6    10    core     -
          V      3  23   3  s  1/2      -3.935456     2    12    core     -
          V      3  23   3  p  1/2      -2.079201
          V      3  23   3  p  3/2      -2.017760     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205869     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051069     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739305
          Cr     4  24   2  p  3/2     -40.105711     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490484     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460146
          Cr     4  24   3  p  3/2      -2.383432     6    18    core     -

          Al     5  13   1  s  1/2    -109.408739     2     2    core     -
          Al     5  13   2  s  1/2      -6.766658     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645730     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158197     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713842
          Ti     6  22   2  p  3/2     -31.290851     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389880     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704487
          Ti     6  22   3  p  3/2      -1.656238     6    18    core     -

          V      7  23   1  s  1/2    -392.053191     2     2    core     -
          V      7  23   2  s  1/2     -43.009055     2     4    core     -
          V      7  23   2  p  1/2     -36.133345
          V      7  23   2  p  3/2     -35.613055     6    10    core     -
          V      7  23   3  s  1/2      -3.952138     2    12    core     -
          V      7  23   3  p  1/2      -2.094949
          V      7  23   3  p  3/2      -2.033399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218543     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062981     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751277
          Cr     8  24   2  p  3/2     -40.117677     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501053     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470202
          Cr     8  24   3  p  3/2      -2.393422     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38931353      -345271.906    -0.997
   1   1s1/2  1/2  -1   2    -109.38930158       345271.914     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229785       -23338.533    -1.000
   1   2s1/2  1/2  -1   3      -6.75228462        23338.529     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307178        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306659        -1181.884    -0.333
   1   2p1/2 -1/2   1   5      -3.99538708        -6005.290     0.333
   1   2p3/2  1/2  -2   3      -3.96306140         1180.931     0.334
   1   2p1/2  1/2   1   3      -3.99539227         6006.241    -0.333
   1   2p3/2  3/2  -2   3      -3.96305621         3544.222     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    -355.62515126     -1761355.379    -0.992
   2   1s1/2  1/2  -1   2    -355.62514908      1761355.386     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13593136      -154129.525    -0.999
   2   2s1/2  1/2  -1   3     -38.13582496       154130.096     0.999
                                                      0.571    -0.000

   2   2p3/2 -3/2  -2  10     -31.26875719       -25846.370    -0.998
   2   2p3/2 -1/2  -2   3     -31.26872895        -8616.919    -0.333
   2   2p1/2 -1/2   1   5     -31.69170081       -45066.619     0.332
   2   2p3/2  1/2  -2   3     -31.26870071         8614.028     0.333
   2   2p1/2  1/2   1   3     -31.69172850        45069.411    -0.332
   2   2p3/2  3/2  -2   2     -31.26867248        25846.467     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37290795       -21224.988    -1.000
   2   3s1/2  1/2  -1   3      -3.37260182        21224.868     1.000
                                                     -0.120     0.000

   2   3p3/2 -3/2  -2  14      -1.64075909        -2967.244    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065853         -994.326    -0.328
   2   3p1/2 -1/2   1   5      -1.68867302        -5183.320     0.328
   2   3p3/2  1/2  -2   3      -1.64055838          983.920     0.339
   2   3p1/2  1/2   1   3      -1.68877338         5193.756    -0.339
   2   3p3/2  3/2  -2   3      -1.64045865         2967.211     1.000
                                                     -0.002     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000197

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03359210     -2023733.344    -0.991
   3   1s1/2  1/2  -1   2    -392.03358737      2023733.438     0.991
                                                      0.094    -0.000

   3   2s1/2 -1/2  -1   7     -42.98929234      -180156.128    -0.998
   3   2s1/2  1/2  -1   3     -42.98859644       180159.952     0.998
                                                      3.824    -0.000

   3   2p3/2 -3/2  -2   9     -35.59328213       -30275.788    -0.998
   3   2p3/2 -1/2  -2   3     -35.59309926       -10100.962    -0.332
   3   2p1/2 -1/2   1   5     -36.11321114       -53004.905     0.331
   3   2p3/2  1/2  -2   3     -35.59291652        10083.140     0.334
   3   2p1/2  1/2   1   3     -36.11339009        53022.071    -0.333
   3   2p3/2  3/2  -2   3     -35.59273391        30276.435     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93636025       -25390.883    -1.000
   3   3s1/2  1/2  -1   3      -3.93455254        25389.684     1.000
                                                     -1.199     0.000

   3   3p3/2 -3/2  -2  14      -2.01864416        -3599.921    -1.000
   3   3p3/2 -1/2  -2   4      -2.01804321        -1230.278    -0.307
   3   3p1/2 -1/2   1   5      -2.07891657        -6292.567     0.307
   3   3p3/2  1/2  -2   4      -2.01745393         1172.019     0.358
   3   3p1/2  1/2   1   4      -2.07950763         6351.103    -0.358
   3   3p3/2  3/2  -2   3      -2.01687566         3599.638     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.704
                                      (S)             2.719
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000518

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20587621     -2312159.657    -0.990
   4   1s1/2  1/2  -1   2    -430.20586165      2312159.975     0.990
                                                      0.318    -0.000

   4   2s1/2 -1/2  -1   7     -48.05202105      -209104.056    -0.998
   4   2s1/2  1/2  -1   3     -48.05011608       209114.639     0.998
                                                     10.583    -0.000

   4   2p3/2 -3/2  -2   9     -40.10645826       -35185.688    -0.998
   4   2p3/2 -1/2  -2   3     -40.10595949       -11752.128    -0.331
   4   2p1/2 -1/2   1   5     -40.73906224       -61860.823     0.330
   4   2p3/2  1/2  -2   3     -40.10546149        11705.754     0.335
   4   2p1/2  1/2   1   3     -40.73954926        61905.383    -0.334
   4   2p3/2  3/2  -2   3     -40.10496425        35187.475     0.998
                                                     -0.027    -0.000

   4   3s1/2 -1/2  -1  11      -4.49272273       -29943.084    -1.000
   4   3s1/2  1/2  -1   3      -4.48824456        29938.530     1.000
                                                     -4.554     0.000

   4   3p3/2 -3/2  -2  14      -2.38560923        -4285.179    -1.000
   4   3p3/2 -1/2  -2   4      -2.38410166        -1502.414    -0.281
   4   3p1/2 -1/2   1   5      -2.45947299        -7488.050     0.281
   4   3p3/2  1/2  -2   4      -2.38265235         1365.377     0.382
   4   3p1/2  1/2   1   4      -2.46092887         7626.113    -0.382
   4   3p3/2  3/2  -2   3      -2.38125502         4284.152     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.318
                                      (S)             6.347
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000512

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873630      -345274.885    -0.997
   5   1s1/2  1/2  -1   2    -109.40874081       345274.895     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665678       -23349.214    -1.000
   5   2s1/2  1/2  -1   2      -6.76665980        23349.225     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757386        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757487        -1182.167    -0.333
   5   2p1/2 -1/2   1   5      -4.00992666        -6010.150     0.333
   5   2p3/2  1/2  -2   3      -3.97757588         1182.353     0.333
   5   2p1/2  1/2   1   3      -4.00992564         6009.961    -0.333
   5   2p3/2  3/2  -2   2      -3.97757690         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573355     -1761353.954    -0.992
   6   1s1/2  1/2  -1   2    -355.64572715      1761353.983     0.992
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820243      -154128.889    -0.999
   6   2s1/2  1/2  -1   2     -38.15819085       154128.921     0.999
                                                      0.032    -0.000

   6   2p3/2 -3/2  -2  10     -31.29085719       -25845.956    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085324        -8615.522    -0.333
   6   2p1/2 -1/2   1   5     -31.71383993       -45066.992     0.332
   6   2p3/2  1/2  -2   3     -31.29084929         8615.117     0.333
   6   2p1/2  1/2   1   3     -31.71384386        45067.393    -0.332
   6   2p3/2  3/2  -2   2     -31.29084534        25845.961     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38990099       -21253.715    -1.000
   6   3s1/2  1/2  -1   3      -3.38985984        21253.769     1.000
                                                      0.053    -0.000

   6   3p3/2 -3/2  -2  14      -1.65626072        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624545         -992.082    -0.332
   6   3p1/2 -1/2   1   5      -1.70447966        -5199.130     0.332
   6   3p3/2  1/2  -2   3      -1.65623020          990.501     0.334
   6   3p1/2  1/2   1   3      -1.70449480         5200.689    -0.334
   6   3p3/2  3/2  -2   3      -1.65621495         2973.881     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (S)             0.114
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000117

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05319255     -2023733.620    -0.991
   7   1s1/2  1/2  -1   2    -392.05318895      2023733.606     0.991
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -43.00892936      -180158.829    -0.998
   7   2s1/2  1/2  -1   3     -43.00918149       180157.420     0.998
                                                     -1.409     0.000

   7   2p3/2 -3/2  -2   9     -35.61295644       -30276.120    -0.998
   7   2p3/2 -1/2  -2   3     -35.61302192       -10088.808    -0.333
   7   2p1/2 -1/2   1   5     -36.13337670       -53016.364     0.332
   7   2p3/2  1/2  -2   3     -35.61308742        10095.195     0.332
   7   2p1/2  1/2   1   3     -36.13331261        53010.220    -0.331
   7   2p3/2  3/2  -2   3     -35.61315293        30275.880     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95181433       -25411.864    -1.000
   7   3s1/2  1/2  -1   3      -3.95246144        25412.351     1.000
                                                      0.487    -0.000

   7   3p3/2 -3/2  -2  14      -2.03308436        -3605.033    -1.000
   7   3p3/2 -1/2  -2   4      -2.03329271        -1191.492    -0.342
   7   3p1/2 -1/2   1   5      -2.09505561        -6342.360     0.342
   7   3p3/2  1/2  -2   3      -2.03350249         1212.213     0.324
   7   3p1/2  1/2   1   3      -2.09484508         6321.518    -0.324
   7   3p3/2  3/2  -2   3      -2.03371371         3605.155     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.932
                                      (S)            -0.937
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000125

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21853386     -2312162.413    -0.990
   8   1s1/2  1/2  -1   2    -430.21855269      2312161.783     0.990
                                                     -0.631     0.000

   8   2s1/2 -1/2  -1   7     -48.06104216      -209121.204    -0.998
   8   2s1/2  1/2  -1   3     -48.06492031       209099.607     0.998
                                                    -21.597     0.000

   8   2p3/2 -3/2  -2   9     -40.11615867       -35188.670    -0.998
   8   2p3/2 -1/2  -2   4     -40.11716809       -11682.136    -0.337
   8   2p1/2 -1/2   1   5     -40.75177505       -61928.611     0.336
   8   2p3/2  1/2  -2   3     -40.11818066        11776.427     0.328
   8   2p1/2  1/2   1   3     -40.75078489        61838.023    -0.327
   8   2p3/2  3/2  -2   3     -40.11919641        35185.023     0.998
                                                      0.055     0.000

   8   3s1/2 -1/2  -1  11      -4.49650641       -29947.430    -1.000
   8   3s1/2  1/2  -1   3      -4.50559962        29956.849     1.000
                                                      9.419    -0.000

   8   3p3/2 -3/2  -2  13      -2.38900411        -4286.626    -1.000
   8   3p3/2 -1/2  -2   4      -2.39173152        -1312.856    -0.430
   8   3p1/2 -1/2   1   5      -2.47189924        -7685.307     0.429
   8   3p3/2  1/2  -2   4      -2.39465951         1592.030     0.225
   8   3p1/2  1/2   1   4      -2.46895769         7404.004    -0.225
   8   3p3/2  3/2  -2   3      -2.39784003         4288.756     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.753
                                      (S)           -12.808
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000867


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321170613
                  INT       -0.0321170613     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000820693
                  INT       -0.0000820693     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019775
                  INT        0.0000019775     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280786169
                  INT       -0.0280786169     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001729633
                  INT       -0.0001729633     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000529756
                  INT       -0.0000529756     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032177110
                  INT       -0.0032177110     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017957161
                  INT       -0.0017957161     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000383654
                  INT        0.0000383654     RAT   1.0000000000
 IT   4  charge   DNS        0.0132724435
                  INT        0.0132724435     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022424293
                  INT       -0.0022424293     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000027022
                  INT       -0.0000027022     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326997334
                  INT       -0.0326997334     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000854641
                  INT       -0.0000854641     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001214
                  INT       -0.0000001214     RAT   1.0000000004
 IT   6  charge   DNS       -0.0482390096
                  INT       -0.0482390096     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004275156
                  INT       -0.0004275156     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000124016
                  INT        0.0000124016     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395942684
                  INT       -0.0395942684     RAT   1.0000000000
 IT   7  spin     DNS        0.0001430701
                  INT        0.0001430701     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000369816
                  INT       -0.0000369816     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220418336
                  INT       -0.0220418336     RAT   1.0000000000
 IT   8  spin     DNS        0.0033961695
                  INT        0.0033961695     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001672509
                  INT       -0.0001672509     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000020540
 <SCF>:     TOTDOSEF    31.3330967076  TOTDOSEFX   31.3330967076

 <CHRDNS>:  TOTNOS       9.0000020540  DQ           0.0000020540
 <CHRDNS>:  TOTDOS      31.3330967076  TOTDOSX     31.3330967076


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000205 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.69874779


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0006  -0.0003  -0.00000  0.00000    -1.01 s      0.00
  p    1.6249   1.5356    0.0061  -0.0006   0.00030 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0135   0.0005  -0.00089 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0030   0.0004  -0.00021  0.00000   -0.01
 sum   3.6849   2.9717    0.0231  -0.0000  -0.00080 -0.00001    -1.02 v+c   -1.02
 E_band         1.28617873 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0000  -0.0002  -0.00000  0.00000    -1.23 s      0.46
  p    2.7377   0.6657   -0.0127  -0.0002   0.00013 -0.00002    -0.03 ns    -0.00
  d   16.9924   2.6026   -0.3387  -0.0048   0.01569 -0.00022    -0.03 cor    0.46
  f    0.3878   0.0666    0.0029   0.0003  -0.00017  0.00001   -0.00
 sum  20.2984   3.8983   -0.3485  -0.0048   0.01565 -0.00023    -1.30 v+c   -0.84
 E_band         2.21300678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.84 s      2.72
  p    2.5592   0.7313   -0.0078  -0.0007   0.00018 -0.00002    -0.01 ns    -0.01
  d   18.2130   3.5910   -0.2081  -0.0275   0.00659  0.00040     0.20 cor    2.70
  f    0.3735   0.0634    0.0028   0.0003  -0.00017  0.00001   -0.00
 sum  21.3212   4.9917   -0.2129  -0.0284   0.00660  0.00039    -2.65 v+c    0.05
 E_band         2.86279509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0009  -0.00000  0.00000    -4.98 s      6.35
  p    2.4973   0.7718   -0.0052  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1886   4.5998    0.1531  -0.0621  -0.01611  0.00056     0.47 cor    6.32
  f    0.3599   0.0605    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  20.2210   6.0709    0.1509  -0.0638  -0.01609  0.00055    -4.51 v+c    1.81
 E_band         3.49913031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0029   0.0002  -0.00000 -0.00000     0.76 s      0.02
  p    1.5608   1.5397    0.0071  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0068  -0.0009   0.00063 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0962   3.0090    0.0018  -0.0011   0.00056  0.00000     0.78 v+c    0.80
 E_band         1.26771087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0027  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    2.2122   0.7197    0.0039  -0.0008  -0.00017  0.00001     0.02 ns    -0.00
  d   12.4572   2.5913    0.1374  -0.0011  -0.00609  0.00008     0.02 cor    0.11
  f    0.3845   0.0685   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  15.2784   3.9326    0.1429  -0.0023  -0.00619  0.00008    -0.25 v+c   -0.13
 E_band         2.16565864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0027   0.0001  -0.00000 -0.00000     0.55 s     -0.94
  p    2.1077   0.7788    0.0046  -0.0005  -0.00018  0.00001     0.01 ns     0.00
  d   17.1955   3.5856    0.2350   0.0102  -0.00720 -0.00026    -0.11 cor   -0.93
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8982   5.0237    0.2411   0.0094  -0.00730 -0.00025     0.46 v+c   -0.48
 E_band         2.80912159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0026   0.0013  -0.00000 -0.00000     7.45 s    -12.81
  p    2.0900   0.8112    0.0025   0.0013  -0.00014 -0.00001    -0.03 ns     0.06
  d   21.2097   4.6074    0.1985   0.1260   0.04472 -0.00167    -1.17 cor  -12.75
  f    0.3544   0.0625   -0.0010  -0.0002   0.00007 -0.00000    0.00
 sum  23.8854   6.1041    0.2026   0.1283   0.04465 -0.00168     6.26 v+c   -6.49
 E_band         3.45942075 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3331   9.0000             0.0080           -0.00023
 E_band         4.88610138 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971693333661072     
 <SCF>:   QEL    21.898314901786712     
 <SCF>:   QEL    22.991719456740224     
 <SCF>:   QEL    24.070919102621822     
 <SCF>:   QEL    13.009009858289124     
 <SCF>:   QEL    21.932553707793311     
 <SCF>:   QEL    23.023744681231843     
 <SCF>:   QEL    24.104106731095509     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89831  -0.10169  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107253

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  6.7005D-05     B =  9.9367D-06
     rms-error for type  2:  V =  6.9957D-05     B =  1.3155D-05
     rms-error for type  3:  V =  4.2856D-05     B =  9.3585D-05
     rms-error for type  4:  V =  9.3895D-05     B =  2.2057D-04
     rms-error for type  5:  V =  1.1499D-04     B =  2.1662D-05
     rms-error for type  6:  V =  3.4846D-05     B =  1.4000D-05
     rms-error for type  7:  V =  2.6539D-05     B =  1.0012D-04
     rms-error for type  8:  V =  7.2292D-05     B =  3.0404D-04
     iter.  54     average:  V =  1.1499D-04     B =  3.0404D-04

     execution time for last iteration        11.938 sec


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


 *******************************************************************************
  54 ERR 0.115E-03 0.304E-03 EF  0.69875 -0.00000 D  31.333 M   0.0080  -0.0002
     ETOT      -3090.30107253    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389302     2     2    core     -
          Al     1  13   2  s  1/2      -6.752292     2     4    core     -
          Al     1  13   2  p  1/2      -3.995390
          Al     1  13   2  p  3/2      -3.963065     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625111     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135861     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691695
          Ti     2  22   2  p  3/2     -31.268695     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688723
          Ti     2  22   3  p  3/2      -1.640609     6    18    core     -

          V      3  23   1  s  1/2    -392.033558     2     2    core     -
          V      3  23   2  s  1/2     -42.988932     2     4    core     -
          V      3  23   2  p  1/2     -36.113285
          V      3  23   2  p  3/2     -35.592993     6    10    core     -
          V      3  23   3  s  1/2      -3.935457     2    12    core     -
          V      3  23   3  p  1/2      -2.079202
          V      3  23   3  p  3/2      -2.017761     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205814     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051048     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739280
          Cr     4  24   2  p  3/2     -40.105686     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490485     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460147
          Cr     4  24   3  p  3/2      -2.383433     6    18    core     -

          Al     5  13   1  s  1/2    -109.408738     2     2    core     -
          Al     5  13   2  s  1/2      -6.766660     2     4    core     -
          Al     5  13   2  p  1/2      -4.009928
          Al     5  13   2  p  3/2      -3.977577     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645706     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713832
          Ti     6  22   2  p  3/2     -31.290842     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389882     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704488
          Ti     6  22   3  p  3/2      -1.656239     6    18    core     -

          V      7  23   1  s  1/2    -392.053167     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613046     6    10    core     -
          V      7  23   3  s  1/2      -3.952139     2    12    core     -
          V      7  23   3  p  1/2      -2.094950
          V      7  23   3  p  3/2      -2.033400     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218491     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062963     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751254
          Cr     8  24   2  p  3/2     -40.117655     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501055     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470204
          Cr     8  24   3  p  3/2      -2.393424     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930767      -345271.896    -0.997
   1   1s1/2  1/2  -1   2    -109.38929570       345271.904     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229884       -23338.531    -1.000
   1   2s1/2  1/2  -1   3      -6.75228557        23338.526     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307263        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306742        -1181.885    -0.333
   1   2p1/2 -1/2   1   5      -3.99538788        -6005.287     0.333
   1   2p3/2  1/2  -2   3      -3.96306221         1180.929     0.334
   1   2p1/2  1/2   1   3      -3.99539309         6006.241    -0.333
   1   2p3/2  3/2  -2   3      -3.96305700         3544.221     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    -355.62511205     -1761355.350    -0.992
   2   1s1/2  1/2  -1   2    -355.62510989      1761355.357     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13591330      -154129.485    -0.999
   2   2s1/2  1/2  -1   3     -38.13580857       154130.047     0.999
                                                      0.562    -0.000

   2   2p3/2 -3/2  -2  10     -31.26873682       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.26870903        -8616.892    -0.333
   2   2p1/2 -1/2   1   5     -31.69168115       -45066.624     0.332
   2   2p3/2  1/2  -2   3     -31.26868123         8614.048     0.333
   2   2p1/2  1/2   1   3     -31.69170840        45069.372    -0.332
   2   2p3/2  3/2  -2   2     -31.26865345        25846.457     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37290498       -21224.970    -1.000
   2   3s1/2  1/2  -1   3      -3.37260379        21224.851     1.000
                                                     -0.118     0.000

   2   3p3/2 -3/2  -2  14      -1.64075647        -2967.240    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065754         -994.239    -0.328
   2   3p1/2 -1/2   1   5      -1.68867357        -5183.400     0.328
   2   3p3/2  1/2  -2   3      -1.64055902          984.002     0.339
   2   3p1/2  1/2   1   3      -1.68877231         5193.667    -0.339
   2   3p3/2  3/2  -2   3      -1.64046089         2967.208     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.448
                                      (S)             0.451
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000193

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03355986     -2023733.317    -0.991
   3   1s1/2  1/2  -1   2    -392.03355515      2023733.410     0.991
                                                      0.093    -0.000

   3   2s1/2 -1/2  -1   7     -42.98927416      -180156.117    -0.998
   3   2s1/2  1/2  -1   3     -42.98858885       180159.882     0.998
                                                      3.765    -0.000

   3   2p3/2 -3/2  -2   9     -35.59326285       -30275.784    -0.998
   3   2p3/2 -1/2  -2   3     -35.59308277       -10100.823    -0.332
   3   2p1/2 -1/2   1   5     -36.11319721       -53005.019     0.331
   3   2p3/2  1/2  -2   3     -35.59290280        10083.272     0.334
   3   2p1/2  1/2   1   3     -36.11337343        53021.925    -0.333
   3   2p3/2  3/2  -2   3     -35.59272296        30276.421     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93634756       -25390.863    -1.000
   3   3s1/2  1/2  -1   3      -3.93456740        25389.683     1.000
                                                     -1.180     0.000

   3   3p3/2 -3/2  -2  14      -2.01863181        -3599.917    -1.000
   3   3p3/2 -1/2  -2   4      -2.01804019        -1229.796    -0.308
   3   3p1/2 -1/2   1   5      -2.07892181        -6293.047     0.307
   3   3p3/2  1/2  -2   4      -2.01745987         1172.425     0.358
   3   3p1/2  1/2   1   4      -2.07950387         6350.690    -0.358
   3   3p3/2  3/2  -2   3      -2.01689025         3599.639     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.663
                                      (S)             2.678
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000510

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20582144     -2312159.613    -0.990
   4   1s1/2  1/2  -1   2    -430.20580710      2312159.925     0.990
                                                      0.313    -0.000

   4   2s1/2 -1/2  -1   7     -48.05198353      -209104.073    -0.998
   4   2s1/2  1/2  -1   3     -48.05011160       209114.472     0.998
                                                     10.399    -0.000

   4   2p3/2 -3/2  -2   9     -40.10642028       -35185.687    -0.998
   4   2p3/2 -1/2  -2   3     -40.10593017       -11751.718    -0.331
   4   2p1/2 -1/2   1   5     -40.73904107       -61861.183     0.330
   4   2p3/2  1/2  -2   3     -40.10544081        11706.148     0.335
   4   2p1/2  1/2   1   3     -40.73951965        61904.970    -0.334
   4   2p3/2  3/2  -2   3     -40.10495218        35187.443     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49268529       -29943.032    -1.000
   4   3s1/2  1/2  -1   3      -4.48828465        29938.558     1.000
                                                     -4.474     0.000

   4   3p3/2 -3/2  -2  14      -2.38557273        -4285.168    -1.000
   4   3p3/2 -1/2  -2   4      -2.38409222        -1501.030    -0.282
   4   3p1/2 -1/2   1   5      -2.45948479        -7489.438     0.282
   4   3p3/2  1/2  -2   4      -2.38266791         1366.370     0.381
   4   3p1/2  1/2   1   4      -2.46091555         7625.106    -0.381
   4   3p3/2  3/2  -2   3      -2.38129386         4284.159     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.210
                                      (S)             6.238
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000504

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873582      -345274.878    -0.997
   5   1s1/2  1/2  -1   2    -109.40874013       345274.887     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665871       -23349.216    -1.000
   5   2s1/2  1/2  -1   2      -6.76666151        23349.227     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757595        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757688        -1182.174    -0.333
   5   2p1/2 -1/2   1   5      -4.00992859        -6010.142     0.333
   5   2p3/2  1/2  -2   3      -3.97757781         1182.345     0.333
   5   2p1/2  1/2   1   3      -4.00992765         6009.969    -0.333
   5   2p3/2  3/2  -2   2      -3.97757874         3546.781     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64570897     -1761353.931    -0.992
   6   1s1/2  1/2  -1   2    -355.64570269      1761353.959     0.992
                                                      0.028    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819627      -154128.849    -0.999
   6   2s1/2  1/2  -1   2     -38.15818197       154128.897     0.999
                                                      0.048    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084889       -25845.948    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084424        -8615.556    -0.333
   6   2p1/2 -1/2   1   5     -31.71383010       -45066.945     0.332
   6   2p3/2  1/2  -2   3     -31.29083959         8615.079     0.333
   6   2p1/2  1/2   1   3     -31.71383471        45067.415    -0.332
   6   2p3/2  3/2  -2   2     -31.29083494        25845.955     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38990622       -21253.714    -1.000
   6   3s1/2  1/2  -1   3      -3.38985704        21253.765     1.000
                                                      0.051    -0.000

   6   3p3/2 -3/2  -2  14      -1.65626583        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624792         -992.219    -0.332
   6   3p1/2 -1/2   1   5      -1.70447949        -5198.992     0.332
   6   3p3/2  1/2  -2   3      -1.65623003          990.364     0.334
   6   3p1/2  1/2   1   3      -1.70449727         5200.825    -0.334
   6   3p3/2  3/2  -2   3      -1.65621215         2973.881     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.126
                                      (S)             0.127
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000121

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05316859     -2023733.596    -0.991
   7   1s1/2  1/2  -1   2    -392.05316493      2023733.580     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.00891511      -180158.835    -0.998
   7   2s1/2  1/2  -1   3     -43.00918121       180157.348     0.998
                                                     -1.488     0.000

   7   2p3/2 -3/2  -2   9     -35.61294183       -30276.119    -0.998
   7   2p3/2 -1/2  -2   3     -35.61301096       -10088.628    -0.333
   7   2p1/2 -1/2   1   5     -36.13336921       -53016.522     0.332
   7   2p3/2  1/2  -2   3     -35.61308011        10095.371     0.332
   7   2p1/2  1/2   1   3     -36.13330155        53010.035    -0.331
   7   2p3/2  3/2  -2   3     -35.61314928        30275.866     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95179767       -25411.851    -1.000
   7   3s1/2  1/2  -1   3      -3.95248107        25412.364     1.000
                                                      0.513    -0.000

   7   3p3/2 -3/2  -2  14      -2.03306794        -3605.030    -1.000
   7   3p3/2 -1/2  -2   4      -2.03328795        -1190.926    -0.343
   7   3p1/2 -1/2   1   5      -2.09506302        -6342.929     0.343
   7   3p3/2  1/2  -2   3      -2.03350955         1212.815     0.324
   7   3p1/2  1/2   1   3      -2.09484063         6320.913    -0.323
   7   3p3/2  3/2  -2   3      -2.03373276         3605.158     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.985
                                      (S)            -0.990
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000134

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21848145     -2312162.360    -0.990
   8   1s1/2  1/2  -1   2    -430.21850004      2312161.737     0.990
                                                     -0.623     0.000

   8   2s1/2 -1/2  -1   7     -48.06104873      -209120.992    -0.998
   8   2s1/2  1/2  -1   3     -48.06487760       209099.670     0.998
                                                    -21.322     0.000

   8   2p3/2 -3/2  -2   9     -40.11615581       -35188.630    -0.998
   8   2p3/2 -1/2  -2   4     -40.11715245       -11682.721    -0.337
   8   2p1/2 -1/2   1   5     -40.75174619       -61928.015     0.336
   8   2p3/2  1/2  -2   3     -40.11815216        11775.814     0.328
   8   2p1/2  1/2   1   3     -40.75076861        61838.577    -0.327
   8   2p3/2  3/2  -2   3     -40.11915496        35185.029     0.998
                                                      0.054     0.000

   8   3s1/2 -1/2  -1  11      -4.49656673       -29947.485    -1.000
   8   3s1/2  1/2  -1   3      -4.50554421        29956.785     1.000
                                                      9.300    -0.000

   8   3p3/2 -3/2  -2  13      -2.38906250        -4286.639    -1.000
   8   3p3/2 -1/2  -2   4      -2.39175782        -1314.068    -0.428
   8   3p1/2 -1/2   1   5      -2.47187715        -7684.080     0.428
   8   3p3/2  1/2  -2   4      -2.39464896         1589.651     0.227
   8   3p1/2  1/2   1   4      -2.46897261         7406.394    -0.226
   8   3p3/2  3/2  -2   3      -2.39778594         4288.742     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.590
                                      (S)           -12.645
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000856


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321173149
                  INT       -0.0321173149     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000817024
                  INT       -0.0000817024     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019745
                  INT        0.0000019745     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280760987
                  INT       -0.0280760987     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001683056
                  INT       -0.0001683056     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000526818
                  INT       -0.0000526818     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032168562
                  INT       -0.0032168562     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017729992
                  INT       -0.0017729992     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000376162
                  INT        0.0000376162     RAT   1.0000000000
 IT   4  charge   DNS        0.0132731469
                  INT        0.0132731469     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022161120
                  INT       -0.0022161120     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026786
                  INT       -0.0000026786     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326997764
                  INT       -0.0326997764     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000846607
                  INT       -0.0000846607     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001208
                  INT       -0.0000001208     RAT   0.9999999997
 IT   6  charge   DNS       -0.0482389405
                  INT       -0.0482389405     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004252256
                  INT       -0.0004252256     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000122378
                  INT        0.0000122378     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395948080
                  INT       -0.0395948080     RAT   1.0000000000
 IT   7  spin     DNS        0.0001450186
                  INT        0.0001450186     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000371750
                  INT       -0.0000371750     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220443059
                  INT       -0.0220443059     RAT   1.0000000000
 IT   8  spin     DNS        0.0033467071
                  INT        0.0033467071     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001653168
                  INT       -0.0001653168     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000371058
 <SCF>:     TOTDOSEF    31.3328145024  TOTDOSEFX   31.3328145024

 <CHRDNS>:  TOTNOS       9.0000371058  DQ           0.0000371058
 <CHRDNS>:  TOTDOS      31.3328145024  TOTDOSX     31.3328145024


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003711 els.
 E_F CORRECTION     -0.00000118
 NEW FERMI ENERGY    0.69874661


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -1.01 s      0.00
  p    1.6249   1.5356    0.0059  -0.0006   0.00030 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0133   0.0005  -0.00088 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0029   0.0004  -0.00021  0.00000   -0.01
 sum   3.6848   2.9717    0.0227  -0.0000  -0.00079 -0.00001    -1.02 v+c   -1.02
 E_band         1.28617548 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634    0.0000  -0.0002  -0.00000  0.00000    -1.23 s      0.45
  p    2.7376   0.6657   -0.0128  -0.0002   0.00012 -0.00002    -0.03 ns    -0.00
  d   16.9921   2.6026   -0.3351  -0.0047   0.01549 -0.00022    -0.03 cor    0.45
  f    0.3878   0.0666    0.0028   0.0003  -0.00017  0.00001   -0.00
 sum  20.2981   3.8983   -0.3450  -0.0048   0.01545 -0.00023    -1.29 v+c   -0.84
 E_band         2.21300560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.81 s      2.68
  p    2.5591   0.7313   -0.0079  -0.0007   0.00018 -0.00002    -0.01 ns    -0.01
  d   18.2126   3.5910   -0.2066  -0.0271   0.00656  0.00039     0.20 cor    2.66
  f    0.3735   0.0634    0.0028   0.0003  -0.00017  0.00001   -0.00
 sum  21.3207   4.9917   -0.2116  -0.0280   0.00656  0.00038    -2.63 v+c    0.04
 E_band         2.86279217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0008  -0.00000  0.00000    -4.91 s      6.24
  p    2.4973   0.7718   -0.0053  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1883   4.5998    0.1494  -0.0611  -0.01580  0.00055     0.46 cor    6.21
  f    0.3599   0.0605    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  20.2207   6.0709    0.1470  -0.0628  -0.01578  0.00054    -4.45 v+c    1.76
 E_band         3.49912757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0029   0.0002  -0.00000 -0.00000     0.75 s      0.02
  p    1.5608   1.5397    0.0069  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0068  -0.0009   0.00061 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0961   3.0090    0.0016  -0.0011   0.00054  0.00000     0.76 v+c    0.78
 E_band         1.26770862 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0027  -0.0001  -0.00000  0.00000    -0.30 s      0.13
  p    2.2121   0.7197    0.0037  -0.0008  -0.00017  0.00001     0.02 ns    -0.00
  d   12.4570   2.5913    0.1350  -0.0012  -0.00601  0.00008     0.02 cor    0.13
  f    0.3845   0.0685   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  15.2781   3.9326    0.1402  -0.0023  -0.00611  0.00008    -0.26 v+c   -0.13
 E_band         2.16565565 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0027   0.0001  -0.00000 -0.00000     0.57 s     -0.99
  p    2.1077   0.7788    0.0043  -0.0005  -0.00017  0.00001     0.01 ns     0.01
  d   17.1953   3.5856    0.2323   0.0105  -0.00705 -0.00026    -0.11 cor   -0.99
  f    0.3690   0.0654   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum  19.8979   5.0237    0.2381   0.0097  -0.00716 -0.00026     0.48 v+c   -0.51
 E_band         2.80911516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0026   0.0012  -0.00000 -0.00000     7.35 s    -12.65
  p    2.0899   0.8112    0.0023   0.0013  -0.00013 -0.00001    -0.02 ns     0.06
  d   21.2103   4.6074    0.1962   0.1243   0.04412 -0.00165    -1.15 cor  -12.59
  f    0.3544   0.0625   -0.0010  -0.0002   0.00007 -0.00000    0.00
 sum  23.8859   6.1041    0.2000   0.1266   0.04406 -0.00166     6.17 v+c   -6.42
 E_band         3.45941898 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3328   9.0000             0.0080           -0.00023
 E_band         4.88609498 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971693061467935     
 <SCF>:   QEL    21.898319022208490     
 <SCF>:   QEL    22.991722352704084     
 <SCF>:   QEL    24.070918242340834     
 <SCF>:   QEL    13.009013716175064     
 <SCF>:   QEL    21.932555209770594     
 <SCF>:   QEL    23.023741253424582     
 <SCF>:   QEL    24.104103448268280     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93256  -0.06744  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10410   0.10410  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107260

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  5.4369D-05     B =  1.0144D-05
     rms-error for type  2:  V =  2.0638D-05     B =  1.0723D-05
     rms-error for type  3:  V =  2.5727D-05     B =  8.3156D-05
     rms-error for type  4:  V =  4.8648D-05     B =  2.0261D-04
     rms-error for type  5:  V =  4.6870D-05     B =  2.3551D-05
     rms-error for type  6:  V =  1.4310D-05     B =  1.7191D-05
     rms-error for type  7:  V =  2.1439D-05     B =  4.8547D-05
     rms-error for type  8:  V =  2.0901D-05     B =  3.0557D-04
     iter.  55     average:  V =  5.4369D-05     B =  3.0557D-04

     execution time for last iteration        11.938 sec


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


 *******************************************************************************
  55 ERR 0.544E-04 0.306E-03 EF  0.69875 -0.00000 D  31.333 M   0.0080  -0.0002
     ETOT      -3090.30107260    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389297     2     2    core     -
          Al     1  13   2  s  1/2      -6.752292     2     4    core     -
          Al     1  13   2  p  1/2      -3.995391
          Al     1  13   2  p  3/2      -3.963065     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625076     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135845     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691677
          Ti     2  22   2  p  3/2     -31.268677     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372753     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033530     2     2    core     -
          V      3  23   2  s  1/2     -42.988920     2     4    core     -
          V      3  23   2  p  1/2     -36.113272
          V      3  23   2  p  3/2     -35.592980     6    10    core     -
          V      3  23   3  s  1/2      -3.935458     2    12    core     -
          V      3  23   3  p  1/2      -2.079202
          V      3  23   3  p  3/2      -2.017762     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739260
          Cr     4  24   2  p  3/2     -40.105667     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490486     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460148
          Cr     4  24   3  p  3/2      -2.383434     6    18    core     -

          Al     5  13   1  s  1/2    -109.408738     2     2    core     -
          Al     5  13   2  s  1/2      -6.766661     2     4    core     -
          Al     5  13   2  p  1/2      -4.009929
          Al     5  13   2  p  3/2      -3.977578     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645686     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158183     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713824
          Ti     6  22   2  p  3/2     -31.290834     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389882     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704489
          Ti     6  22   3  p  3/2      -1.656239     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009043     2     4    core     -
          V      7  23   2  p  1/2     -36.133329
          V      7  23   2  p  3/2     -35.613039     6    10    core     -
          V      7  23   3  s  1/2      -3.952140     2    12    core     -
          V      7  23   3  p  1/2      -2.094951
          V      7  23   3  p  3/2      -2.033401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218450     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062950     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751238
          Cr     8  24   2  p  3/2     -40.117639     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501058     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470206
          Cr     8  24   3  p  3/2      -2.393426     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930331      -345271.890    -0.997
   1   1s1/2  1/2  -1   2    -109.38929122       345271.898     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229918       -23338.528    -1.000
   1   2s1/2  1/2  -1   3      -6.75228575        23338.524     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307282        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306754        -1181.891    -0.333
   1   2p1/2 -1/2   1   5      -3.99538793        -6005.279     0.333
   1   2p3/2  1/2  -2   3      -3.96306226         1180.923     0.334
   1   2p1/2  1/2   1   3      -3.99539321         6006.246    -0.333
   1   2p3/2  3/2  -2   3      -3.96305698         3544.220     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    -355.62507731     -1761355.326    -0.992
   2   1s1/2  1/2  -1   2    -355.62507518      1761355.332     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589629      -154129.454    -0.999
   2   2s1/2  1/2  -1   3     -38.13579391       154130.003     0.999
                                                      0.549    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871791       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26869074        -8616.858    -0.333
   2   2p1/2 -1/2   1   5     -31.69166332       -45066.640     0.332
   2   2p3/2  1/2  -2   3     -31.26866357         8614.077     0.333
   2   2p1/2  1/2   1   3     -31.69168997        45069.326    -0.332
   2   2p3/2  3/2  -2   2     -31.26863641        25846.447     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37290026       -21224.951    -1.000
   2   3s1/2  1/2  -1   3      -3.37260602        21224.835     1.000
                                                     -0.117     0.000

   2   3p3/2 -3/2  -2  14      -1.64075212        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065550         -994.116    -0.328
   2   3p1/2 -1/2   1   5      -1.68867374        -5183.515     0.328
   2   3p3/2  1/2  -2   3      -1.64055928          984.118     0.339
   2   3p1/2  1/2   1   3      -1.68877017         5193.543    -0.338
   2   3p3/2  3/2  -2   3      -1.64046343         2967.204     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.436
                                      (S)             0.440
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000188

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353224     -2023733.296    -0.991
   3   1s1/2  1/2  -1   2    -392.03352755      2023733.387     0.991
                                                      0.091    -0.000

   3   2s1/2 -1/2  -1   7     -42.98925584      -180156.122    -0.998
   3   2s1/2  1/2  -1   3     -42.98858482       180159.808     0.998
                                                      3.686    -0.000

   3   2p3/2 -3/2  -2   9     -35.59324415       -30275.783    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306782       -10100.637    -0.332
   3   2p1/2 -1/2   1   5     -36.11318581       -53005.182     0.331
   3   2p3/2  1/2  -2   3     -35.59289160        10083.452     0.334
   3   2p1/2  1/2   1   3     -36.11335837        53021.736    -0.333
   3   2p3/2  3/2  -2   3     -35.59271550        30276.407     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93632939       -25390.840    -1.000
   3   3s1/2  1/2  -1   3      -3.93458638        25389.685     1.000
                                                     -1.155     0.000

   3   3p3/2 -3/2  -2  14      -2.01861412        -3599.912    -1.000
   3   3p3/2 -1/2  -2   4      -2.01803507        -1229.148    -0.308
   3   3p1/2 -1/2   1   5      -2.07892786        -6293.694     0.308
   3   3p3/2  1/2  -2   4      -2.01746686         1172.975     0.358
   3   3p1/2  1/2   1   4      -2.07949780         6350.134    -0.357
   3   3p3/2  3/2  -2   3      -2.01690889         3599.640     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.608
                                      (S)             2.622
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000499

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577723     -2312159.577    -0.990
   4   1s1/2  1/2  -1   2    -430.20576316      2312159.882     0.990
                                                      0.305    -0.000

   4   2s1/2 -1/2  -1   7     -48.05194514      -209104.136    -0.998
   4   2s1/2  1/2  -1   3     -48.05011709       209114.291     0.998
                                                     10.155    -0.000

   4   2p3/2 -3/2  -2   9     -40.10638338       -35185.694    -0.998
   4   2p3/2 -1/2  -2   3     -40.10590477       -11751.176    -0.331
   4   2p1/2 -1/2   1   5     -40.73902667       -61861.676     0.330
   4   2p3/2  1/2  -2   3     -40.10542687        11706.673     0.335
   4   2p1/2  1/2   1   3     -40.73949404        61904.438    -0.334
   4   2p3/2  3/2  -2   3     -40.10494967        35187.409     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49263479       -29942.966    -1.000
   4   3s1/2  1/2  -1   3      -4.48833682        29938.602     1.000
                                                     -4.364     0.000

   4   3p3/2 -3/2  -2  14      -2.38552363        -4285.154    -1.000
   4   3p3/2 -1/2  -2   4      -2.38407886        -1499.206    -0.283
   4   3p1/2 -1/2   1   5      -2.45949965        -7491.271     0.283
   4   3p3/2  1/2  -2   4      -2.38268763         1367.690     0.380
   4   3p1/2  1/2   1   4      -2.46089717         7623.770    -0.380
   4   3p3/2  3/2  -2   3      -2.38134442         4284.169     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.068
                                      (S)             6.096
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000492

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873625      -345274.874    -0.997
   5   1s1/2  1/2  -1   2    -109.40874021       345274.884     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665990       -23349.217    -1.000
   5   2s1/2  1/2  -1   2      -6.76666234        23349.228     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757728        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757806        -1182.188    -0.333
   5   2p1/2 -1/2   1   5      -4.00992963        -6010.129     0.333
   5   2p3/2  1/2  -2   3      -3.97757885         1182.332     0.333
   5   2p1/2  1/2   1   3      -4.00992884         6009.983    -0.333
   5   2p3/2  3/2  -2   2      -3.97757963         3546.781     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568886     -1761353.912    -0.992
   6   1s1/2  1/2  -1   2    -355.64568275      1761353.940     0.992
                                                      0.028    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819186      -154128.813    -0.999
   6   2s1/2  1/2  -1   2     -38.15817340       154128.884     0.999
                                                      0.072    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084253       -25845.940    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083681        -8615.609    -0.333
   6   2p1/2 -1/2   1   5     -31.71382151       -45066.883     0.332
   6   2p3/2  1/2  -2   3     -31.29083109         8615.022     0.333
   6   2p1/2  1/2   1   3     -31.71382717        45067.458    -0.332
   6   2p3/2  3/2  -2   2     -31.29082537        25845.951     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991288       -21253.712    -1.000
   6   3s1/2  1/2  -1   3      -3.38985140        21253.759     1.000
                                                      0.047    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627239        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625044         -992.429    -0.332
   6   3p1/2 -1/2   1   5      -1.70447797        -5198.780     0.332
   6   3p3/2  1/2  -2   3      -1.65622852          990.155     0.334
   6   3p1/2  1/2   1   3      -1.70449979         5201.033    -0.334
   6   3p3/2  3/2  -2   3      -1.65620661         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.145
                                      (S)             0.147
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000128

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315027     -2023733.578    -0.991
   7   1s1/2  1/2  -1   2    -392.05314652      2023733.560     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889976      -180158.867    -0.998
   7   2s1/2  1/2  -1   3     -43.00918620       180157.266     0.998
                                                     -1.601     0.000

   7   2p3/2 -3/2  -2   9     -35.61292721       -30276.122    -0.998
   7   2p3/2 -1/2  -2   3     -35.61300166       -10088.367    -0.333
   7   2p1/2 -1/2   1   5     -36.13336506       -53016.761     0.332
   7   2p3/2  1/2  -2   3     -35.61307612        10095.628     0.332
   7   2p1/2  1/2   1   3     -36.13329220        53009.775    -0.331
   7   2p3/2  3/2  -2   3     -35.61315061        30275.850     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95177242       -25411.831    -1.000
   7   3s1/2  1/2  -1   3      -3.95250858        25412.383     1.000
                                                      0.552    -0.000

   7   3p3/2 -3/2  -2  14      -2.03304317        -3605.026    -1.000
   7   3p3/2 -1/2  -2   4      -2.03328011        -1190.105    -0.344
   7   3p1/2 -1/2   1   5      -2.09507290        -6343.754     0.343
   7   3p3/2  1/2  -2   3      -2.03351889         1213.692     0.323
   7   3p1/2  1/2   1   3      -2.09483327         6320.032    -0.323
   7   3p3/2  3/2  -2   3      -2.03375954         3605.162     1.000
                                                      0.002    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000147

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21844082     -2312162.315    -0.990
   8   1s1/2  1/2  -1   2    -430.21845908      2312161.702     0.990
                                                     -0.613     0.000

   8   2s1/2 -1/2  -1   7     -48.06106694      -209120.760    -0.998
   8   2s1/2  1/2  -1   3     -48.06483352       209099.785     0.998
                                                    -20.975     0.000

   8   2p3/2 -3/2  -2   9     -40.11616403       -35188.587    -0.998
   8   2p3/2 -1/2  -2   4     -40.11714451       -11683.463    -0.337
   8   2p1/2 -1/2   1   5     -40.75172169       -61927.274     0.336
   8   2p3/2  1/2  -2   3     -40.11812795        11775.041     0.329
   8   2p1/2  1/2   1   3     -40.75076002        61839.292    -0.327
   8   2p3/2  3/2  -2   3     -40.11911439        35185.045     0.998
                                                      0.054     0.000

   8   3s1/2 -1/2  -1  11      -4.49664234       -29947.555    -1.000
   8   3s1/2  1/2  -1   3      -4.50547334        29956.707     1.000
                                                      9.152    -0.000

   8   3p3/2 -3/2  -2  13      -2.38913586        -4286.655    -1.000
   8   3p3/2 -1/2  -2   4      -2.39179043        -1315.612    -0.427
   8   3p1/2 -1/2   1   5      -2.47184866        -7682.518     0.427
   8   3p3/2  1/2  -2   4      -2.39463488         1586.650     0.228
   8   3p1/2  1/2   1   4      -2.46899103         7409.411    -0.228
   8   3p3/2  3/2  -2   3      -2.39771683         4288.725     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.382
                                      (S)           -12.436
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000842


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321173363
                  INT       -0.0321173363     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000813249
                  INT       -0.0000813249     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019739
                  INT        0.0000019739     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280749351
                  INT       -0.0280749351     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001618420
                  INT       -0.0001618420     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000523795
                  INT       -0.0000523795     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032166841
                  INT       -0.0032166841     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017437455
                  INT       -0.0017437455     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000366012
                  INT        0.0000366012     RAT   1.0000000000
 IT   4  charge   DNS        0.0132746400
                  INT        0.0132746400     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021828201
                  INT       -0.0021828201     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026613
                  INT       -0.0000026613     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326997041
                  INT       -0.0326997041     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000836660
                  INT       -0.0000836660     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001195
                  INT       -0.0000001195     RAT   1.0000000002
 IT   6  charge   DNS       -0.0482387552
                  INT       -0.0482387552     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004227797
                  INT       -0.0004227797     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000120291
                  INT        0.0000120291     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395948028
                  INT       -0.0395948028     RAT   1.0000000000
 IT   7  spin     DNS        0.0001480215
                  INT        0.0001480215     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000375195
                  INT       -0.0000375195     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220463236
                  INT       -0.0220463236     RAT   1.0000000000
 IT   8  spin     DNS        0.0032827417
                  INT        0.0032827417     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001628834
                  INT       -0.0001628834     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000271098
 <SCF>:     TOTDOSEF    31.3329993804  TOTDOSEFX   31.3329993804

 <CHRDNS>:  TOTNOS       9.0000271098  DQ           0.0000271098
 <CHRDNS>:  TOTDOS      31.3329993804  TOTDOSX     31.3329993804


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002711 els.
 E_F CORRECTION     -0.00000087
 NEW FERMI ENERGY    0.69874574


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -1.00 s      0.00
  p    1.6249   1.5356    0.0057  -0.0006   0.00030 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0131   0.0005  -0.00087 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0029   0.0004  -0.00021  0.00000   -0.01
 sum   3.6848   2.9717    0.0222  -0.0000  -0.00078 -0.00001    -1.01 v+c   -1.01
 E_band         1.28617302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.21 s      0.44
  p    2.7376   0.6657   -0.0129  -0.0002   0.00012 -0.00002    -0.03 ns    -0.00
  d   16.9919   2.6026   -0.3307  -0.0046   0.01524 -0.00022    -0.03 cor    0.44
  f    0.3878   0.0666    0.0028   0.0003  -0.00016  0.00001   -0.00
 sum  20.2979   3.8983   -0.3408  -0.0047   0.01519 -0.00023    -1.28 v+c   -0.84
 E_band         2.21300414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.77 s      2.62
  p    2.5591   0.7313   -0.0081  -0.0007   0.00018 -0.00002    -0.01 ns    -0.01
  d   18.2125   3.5910   -0.2049  -0.0266   0.00652  0.00038     0.20 cor    2.61
  f    0.3735   0.0634    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  21.3207   4.9917   -0.2101  -0.0275   0.00653  0.00037    -2.59 v+c    0.02
 E_band         2.86278834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0008  -0.00000  0.00000    -4.82 s      6.10
  p    2.4973   0.7718   -0.0056  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1885   4.5998    0.1444  -0.0599  -0.01540  0.00053     0.45 cor    6.07
  f    0.3599   0.0605    0.0026   0.0003  -0.00017  0.00001   -0.00
 sum  20.2209   6.0709    0.1418  -0.0616  -0.01537  0.00053    -4.37 v+c    1.69
 E_band         3.49912657 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0028   0.0002  -0.00000 -0.00000     0.73 s      0.02
  p    1.5608   1.5397    0.0067  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0068  -0.0008   0.00060 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0961   3.0090    0.0014  -0.0011   0.00052  0.00000     0.74 v+c    0.76
 E_band         1.26770678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0026  -0.0001  -0.00000  0.00000    -0.32 s      0.15
  p    2.2121   0.7197    0.0034  -0.0007  -0.00016  0.00001     0.02 ns    -0.00
  d   12.4569   2.5913    0.1318  -0.0013  -0.00590  0.00008     0.02 cor    0.15
  f    0.3845   0.0685   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  15.2781   3.9326    0.1367  -0.0024  -0.00600  0.00008    -0.28 v+c   -0.14
 E_band         2.16565247 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0027   0.0001  -0.00000 -0.00000     0.61 s     -1.07
  p    2.1077   0.7788    0.0040  -0.0005  -0.00017  0.00001     0.01 ns     0.01
  d   17.1952   3.5856    0.2290   0.0109  -0.00685 -0.00027    -0.11 cor   -1.06
  f    0.3690   0.0654   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.8978   5.0237    0.2344   0.0102  -0.00696 -0.00027     0.51 v+c   -0.55
 E_band         2.80911219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0026   0.0012  -0.00000 -0.00000     7.21 s    -12.44
  p    2.0900   0.8112    0.0020   0.0013  -0.00013 -0.00001    -0.02 ns     0.05
  d   21.2112   4.6074    0.1932   0.1222   0.04336 -0.00163    -1.14 cor  -12.38
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8869   6.1041    0.1967   0.1245   0.04330 -0.00164     6.06 v+c   -6.32
 E_band         3.45942318 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3330   9.0000             0.0081           -0.00024
 E_band         4.88609146 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971692017582953     
 <SCF>:   QEL    21.898320977216809     
 <SCF>:   QEL    22.991721834545846     
 <SCF>:   QEL    24.070917215328148     
 <SCF>:   QEL    13.009014938776577     
 <SCF>:   QEL    21.932554441116814     
 <SCF>:   QEL    23.023741571899222     
 <SCF>:   QEL    24.104106267070335     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107265

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  4.9413D-05     B =  1.3625D-05
     rms-error for type  2:  V =  4.9381D-05     B =  1.1570D-05
     rms-error for type  3:  V =  2.5166D-05     B =  6.5614D-05
     rms-error for type  4:  V =  2.3952D-05     B =  1.8405D-04
     rms-error for type  5:  V =  4.7999D-05     B =  2.7045D-05
     rms-error for type  6:  V =  1.1793D-05     B =  4.2708D-05
     rms-error for type  7:  V =  2.0242D-05     B =  3.1421D-05
     rms-error for type  8:  V =  1.5016D-05     B =  3.0281D-04
     iter.  56     average:  V =  4.9413D-05     B =  3.0281D-04

     execution time for last iteration        11.941 sec


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


 *******************************************************************************
  56 ERR 0.494E-04 0.303E-03 EF  0.69875 -0.00000 D  31.333 M   0.0081  -0.0002
     ETOT      -3090.30107265    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389297     2     2    core     -
          Al     1  13   2  s  1/2      -6.752293     2     4    core     -
          Al     1  13   2  p  1/2      -3.995391
          Al     1  13   2  p  3/2      -3.963065     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625075     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135845     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691676
          Ti     2  22   2  p  3/2     -31.268677     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372753     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033529     2     2    core     -
          V      3  23   2  s  1/2     -42.988920     2     4    core     -
          V      3  23   2  p  1/2     -36.113271
          V      3  23   2  p  3/2     -35.592979     6    10    core     -
          V      3  23   3  s  1/2      -3.935458     2    12    core     -
          V      3  23   3  p  1/2      -2.079202
          V      3  23   3  p  3/2      -2.017762     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205767     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051029     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739258
          Cr     4  24   2  p  3/2     -40.105665     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490486     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460148
          Cr     4  24   3  p  3/2      -2.383434     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766661     2     4    core     -
          Al     5  13   2  p  1/2      -4.009929
          Al     5  13   2  p  3/2      -3.977578     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158182     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713824
          Ti     6  22   2  p  3/2     -31.290833     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389882     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704489
          Ti     6  22   3  p  3/2      -1.656240     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009042     2     4    core     -
          V      7  23   2  p  1/2     -36.133328
          V      7  23   2  p  3/2     -35.613038     6    10    core     -
          V      7  23   3  s  1/2      -3.952141     2    12    core     -
          V      7  23   3  p  1/2      -2.094951
          V      7  23   3  p  3/2      -2.033401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218446     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062949     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751236
          Cr     8  24   2  p  3/2     -40.117637     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501058     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470206
          Cr     8  24   3  p  3/2      -2.393426     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930272      -345271.888    -0.997
   1   1s1/2  1/2  -1   2    -109.38929067       345271.897     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229936       -23338.528    -1.000
   1   2s1/2  1/2  -1   3      -6.75228597        23338.524     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307300        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306774        -1181.889    -0.333
   1   2p1/2 -1/2   1   5      -3.99538815        -6005.281     0.333
   1   2p3/2  1/2  -2   3      -3.96306248         1180.924     0.334
   1   2p1/2  1/2   1   3      -3.99539341         6006.245    -0.333
   1   2p3/2  3/2  -2   3      -3.96305722         3544.220     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    -355.62507647     -1761355.325    -0.992
   2   1s1/2  1/2  -1   2    -355.62507434      1761355.332     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589610      -154129.453    -0.999
   2   2s1/2  1/2  -1   3     -38.13579369       154130.002     0.999
                                                      0.549    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871764       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26869047        -8616.858    -0.333
   2   2p1/2 -1/2   1   5     -31.69166303       -45066.639     0.332
   2   2p3/2  1/2  -2   3     -31.26866329         8614.076     0.333
   2   2p1/2  1/2   1   3     -31.69168969        45069.326    -0.332
   2   2p3/2  3/2  -2   2     -31.26863612        25846.447     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37290053       -21224.952    -1.000
   2   3s1/2  1/2  -1   3      -3.37260619        21224.835     1.000
                                                     -0.116     0.000

   2   3p3/2 -3/2  -2  14      -1.64075237        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065572         -994.118    -0.328
   2   3p1/2 -1/2   1   5      -1.68867392        -5183.514     0.328
   2   3p3/2  1/2  -2   3      -1.64055945          984.116     0.339
   2   3p1/2  1/2   1   3      -1.68877039         5193.545    -0.338
   2   3p3/2  3/2  -2   3      -1.64046357         2967.205     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.437
                                      (S)             0.440
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000188

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353087     -2023733.294    -0.991
   3   1s1/2  1/2  -1   2    -392.03352620      2023733.385     0.991
                                                      0.091    -0.000

   3   2s1/2 -1/2  -1   7     -42.98925519      -180156.120    -0.998
   3   2s1/2  1/2  -1   3     -42.98858421       180159.806     0.998
                                                      3.686    -0.000

   3   2p3/2 -3/2  -2   9     -35.59324342       -30275.783    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306710       -10100.637    -0.332
   3   2p1/2 -1/2   1   5     -36.11318509       -53005.182     0.331
   3   2p3/2  1/2  -2   3     -35.59289089        10083.452     0.334
   3   2p1/2  1/2   1   3     -36.11335764        53021.735    -0.333
   3   2p3/2  3/2  -2   3     -35.59271480        30276.406     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93632950       -25390.839    -1.000
   3   3s1/2  1/2  -1   3      -3.93458659        25389.685     1.000
                                                     -1.155     0.000

   3   3p3/2 -3/2  -2  14      -2.01861422        -3599.912    -1.000
   3   3p3/2 -1/2  -2   4      -2.01803521        -1229.146    -0.308
   3   3p1/2 -1/2   1   5      -2.07892803        -6293.696     0.308
   3   3p3/2  1/2  -2   4      -2.01746703         1172.976     0.358
   3   3p1/2  1/2   1   4      -2.07949793         6350.132    -0.357
   3   3p3/2  3/2  -2   3      -2.01690909         3599.640     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.608
                                      (S)             2.622
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000499

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577378     -2312159.575    -0.990
   4   1s1/2  1/2  -1   2    -430.20575972      2312159.880     0.990
                                                      0.305    -0.000

   4   2s1/2 -1/2  -1   7     -48.05194319      -209104.132    -0.998
   4   2s1/2  1/2  -1   3     -48.05011559       209114.285     0.998
                                                     10.152    -0.000

   4   2p3/2 -3/2  -2   9     -40.10638124       -35185.694    -0.998
   4   2p3/2 -1/2  -2   3     -40.10590276       -11751.170    -0.331
   4   2p1/2 -1/2   1   5     -40.73902475       -61861.679     0.330
   4   2p3/2  1/2  -2   3     -40.10542497        11706.679     0.335
   4   2p1/2  1/2   1   3     -40.73949201        61904.431    -0.334
   4   2p3/2  3/2  -2   3     -40.10494789        35187.408     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49263427       -29942.965    -1.000
   4   3s1/2  1/2  -1   3      -4.48833746        29938.601     1.000
                                                     -4.364     0.000

   4   3p3/2 -3/2  -2  14      -2.38552312        -4285.153    -1.000
   4   3p3/2 -1/2  -2   4      -2.38407876        -1499.185    -0.283
   4   3p1/2 -1/2   1   5      -2.45949988        -7491.292     0.283
   4   3p3/2  1/2  -2   4      -2.38268792         1367.705     0.380
   4   3p1/2  1/2   1   4      -2.46089701         7623.754    -0.380
   4   3p3/2  3/2  -2   3      -2.38134506         4284.169     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.066
                                      (S)             6.093
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000492

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873488      -345274.872    -0.997
   5   1s1/2  1/2  -1   2    -109.40873887       345274.882     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665935       -23349.217    -1.000
   5   2s1/2  1/2  -1   2      -6.76666182        23349.228     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757673        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757753        -1182.187    -0.333
   5   2p1/2 -1/2   1   5      -4.00992911        -6010.130     0.333
   5   2p3/2  1/2  -2   3      -3.97757833         1182.333     0.333
   5   2p1/2  1/2   1   3      -4.00992830         6009.982    -0.333
   5   2p3/2  3/2  -2   2      -3.97757913         3546.781     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568735     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568123      1761353.938     0.992
                                                      0.028    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819124      -154128.811    -0.999
   6   2s1/2  1/2  -1   2     -38.15817307       154128.881     0.999
                                                      0.070    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084183       -25845.940    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083619        -8615.604    -0.333
   6   2p1/2 -1/2   1   5     -31.71382095       -45066.886     0.332
   6   2p3/2  1/2  -2   3     -31.29083055         8615.026     0.333
   6   2p1/2  1/2   1   3     -31.71382654        45067.453    -0.332
   6   2p3/2  3/2  -2   2     -31.29082490        25845.951     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991258       -21253.713    -1.000
   6   3s1/2  1/2  -1   3      -3.38985198        21253.760     1.000
                                                      0.047    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627208        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625043         -992.414    -0.332
   6   3p1/2 -1/2   1   5      -1.70447825        -5198.795     0.332
   6   3p3/2  1/2  -2   3      -1.65622879          990.170     0.334
   6   3p1/2  1/2   1   3      -1.70449978         5201.018    -0.334
   6   3p3/2  3/2  -2   3      -1.65620718         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.144
                                      (S)             0.145
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000128

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314821     -2023733.576    -0.991
   7   1s1/2  1/2  -1   2    -392.05314447      2023733.558     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889940      -180158.861    -0.998
   7   2s1/2  1/2  -1   3     -43.00918468       180157.266     0.998
                                                     -1.595     0.000

   7   2p3/2 -3/2  -2   9     -35.61292660       -30276.121    -0.998
   7   2p3/2 -1/2  -2   3     -35.61300074       -10088.382    -0.333
   7   2p1/2 -1/2   1   5     -36.13336383       -53016.745     0.332
   7   2p3/2  1/2  -2   3     -35.61307490        10095.613     0.332
   7   2p1/2  1/2   1   3     -36.13329126        53009.788    -0.331
   7   2p3/2  3/2  -2   3     -35.61314908        30275.850     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95177398       -25411.832    -1.000
   7   3s1/2  1/2  -1   3      -3.95250714        25412.381     1.000
                                                      0.550    -0.000

   7   3p3/2 -3/2  -2  14      -2.03304469        -3605.026    -1.000
   7   3p3/2 -1/2  -2   4      -2.03328067        -1190.151    -0.343
   7   3p1/2 -1/2   1   5      -2.09507245        -6343.707     0.343
   7   3p3/2  1/2  -2   3      -2.03351847         1213.642     0.323
   7   3p1/2  1/2   1   3      -2.09483381         6320.082    -0.323
   7   3p3/2  3/2  -2   3      -2.03375814         3605.162     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.058
                                      (S)            -1.064
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000147

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21843714     -2312162.312    -0.990
   8   1s1/2  1/2  -1   2    -430.21845539      2312161.700     0.990
                                                     -0.613     0.000

   8   2s1/2 -1/2  -1   7     -48.06106659      -209120.747    -0.998
   8   2s1/2  1/2  -1   3     -48.06483052       209099.787     0.998
                                                    -20.961     0.000

   8   2p3/2 -3/2  -2   9     -40.11616313       -35188.585    -0.998
   8   2p3/2 -1/2  -2   4     -40.11714292       -11683.494    -0.337
   8   2p1/2 -1/2   1   5     -40.75171939       -61927.242     0.336
   8   2p3/2  1/2  -2   3     -40.11812567        11775.008     0.329
   8   2p1/2  1/2   1   3     -40.75075839        61839.321    -0.327
   8   2p3/2  3/2  -2   3     -40.11911142        35185.045     0.998
                                                      0.054     0.000

   8   3s1/2 -1/2  -1  11      -4.49664552       -29947.558    -1.000
   8   3s1/2  1/2  -1   3      -4.50547040        29956.703     1.000
                                                      9.145    -0.000

   8   3p3/2 -3/2  -2  13      -2.38913892        -4286.656    -1.000
   8   3p3/2 -1/2  -2   4      -2.39179180        -1315.676    -0.427
   8   3p1/2 -1/2   1   5      -2.47184750        -7682.452     0.427
   8   3p3/2  1/2  -2   4      -2.39463432         1586.526     0.229
   8   3p1/2  1/2   1   4      -2.46899181         7409.536    -0.228
   8   3p3/2  3/2  -2   3      -2.39771398         4288.724     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.374
                                      (S)           -12.428
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000842


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321172007
                  INT       -0.0321172007     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000812384
                  INT       -0.0000812384     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019713
                  INT        0.0000019713     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280757140
                  INT       -0.0280757140     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001618362
                  INT       -0.0001618362     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000523220
                  INT       -0.0000523220     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032169604
                  INT       -0.0032169604     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017427376
                  INT       -0.0017427376     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000366028
                  INT        0.0000366028     RAT   1.0000000000
 IT   4  charge   DNS        0.0132750265
                  INT        0.0132750265     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021813630
                  INT       -0.0021813630     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026523
                  INT       -0.0000026523     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996347
                  INT       -0.0326996347     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000835949
                  INT       -0.0000835949     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001199
                  INT       -0.0000001199     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482386865
                  INT       -0.0482386865     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004223285
                  INT       -0.0004223285     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000120247
                  INT        0.0000120247     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395945779
                  INT       -0.0395945779     RAT   1.0000000000
 IT   7  spin     DNS        0.0001477208
                  INT        0.0001477208     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000374525
                  INT       -0.0000374525     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220459970
                  INT       -0.0220459970     RAT   1.0000000000
 IT   8  spin     DNS        0.0032810112
                  INT        0.0032810112     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001627630
                  INT       -0.0001627630     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000025555
 <SCF>:     TOTDOSEF    31.3332717560  TOTDOSEFX   31.3332717560

 <CHRDNS>:  TOTNOS       9.0000025555  DQ           0.0000025555
 <CHRDNS>:  TOTDOS      31.3332717560  TOTDOSX     31.3332717560


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000256 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69874566


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -1.00 s      0.00
  p    1.6249   1.5356    0.0057  -0.0006   0.00030 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0131   0.0005  -0.00087 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0029   0.0004  -0.00021  0.00000   -0.01
 sum   3.6849   2.9717    0.0222  -0.0000  -0.00078 -0.00001    -1.01 v+c   -1.01
 E_band         1.28617291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.21 s      0.44
  p    2.7377   0.6657   -0.0128  -0.0002   0.00012 -0.00002    -0.03 ns    -0.00
  d   16.9920   2.6026   -0.3304  -0.0046   0.01523 -0.00021    -0.03 cor    0.44
  f    0.3878   0.0666    0.0028   0.0003  -0.00016  0.00001   -0.00
 sum  20.2981   3.8983   -0.3405  -0.0047   0.01518 -0.00023    -1.28 v+c   -0.84
 E_band         2.21300402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.77 s      2.62
  p    2.5592   0.7313   -0.0080  -0.0007   0.00018 -0.00002    -0.01 ns    -0.01
  d   18.2127   3.5910   -0.2047  -0.0266   0.00652  0.00038     0.20 cor    2.61
  f    0.3735   0.0634    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  21.3209   4.9917   -0.2099  -0.0275   0.00652  0.00037    -2.59 v+c    0.02
 E_band         2.86278847 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0008  -0.00000  0.00000    -4.82 s      6.09
  p    2.4974   0.7718   -0.0055  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1887   4.5998    0.1444  -0.0598  -0.01539  0.00053     0.45 cor    6.07
  f    0.3599   0.0605    0.0026   0.0003  -0.00017  0.00001   -0.00
 sum  20.2212   6.0709    0.1418  -0.0615  -0.01537  0.00053    -4.37 v+c    1.70
 E_band         3.49912624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0028   0.0002  -0.00000 -0.00000     0.73 s      0.02
  p    1.5608   1.5397    0.0067  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0068  -0.0008   0.00060 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0962   3.0090    0.0014  -0.0011   0.00052  0.00000     0.74 v+c    0.76
 E_band         1.26770632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0026  -0.0001  -0.00000  0.00000    -0.32 s      0.15
  p    2.2122   0.7197    0.0034  -0.0007  -0.00016  0.00001     0.02 ns    -0.00
  d   12.4570   2.5913    0.1318  -0.0013  -0.00590  0.00008     0.02 cor    0.14
  f    0.3845   0.0685   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  15.2782   3.9326    0.1367  -0.0024  -0.00600  0.00008    -0.28 v+c   -0.14
 E_band         2.16565242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0027   0.0001  -0.00000 -0.00000     0.61 s     -1.06
  p    2.1077   0.7788    0.0040  -0.0005  -0.00017  0.00001     0.01 ns     0.01
  d   17.1953   3.5856    0.2288   0.0108  -0.00685 -0.00027    -0.11 cor   -1.06
  f    0.3690   0.0654   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.8980   5.0237    0.2343   0.0102  -0.00696 -0.00027     0.51 v+c   -0.55
 E_band         2.80911171 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0026   0.0012  -0.00000 -0.00000     7.21 s    -12.43
  p    2.0900   0.8112    0.0021   0.0013  -0.00013 -0.00001    -0.02 ns     0.05
  d   21.2113   4.6074    0.1930   0.1222   0.04334 -0.00163    -1.13 cor  -12.37
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8870   6.1041    0.1966   0.1244   0.04327 -0.00163     6.05 v+c   -6.32
 E_band         3.45942236 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3333   9.0000             0.0081           -0.00024
 E_band         4.88609095 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971692412894155     
 <SCF>:   QEL    21.898321064601909     
 <SCF>:   QEL    22.991722529667953     
 <SCF>:   QEL    24.070917098344026     
 <SCF>:   QEL    13.009014004007334     
 <SCF>:   QEL    21.932554815353626     
 <SCF>:   QEL    23.023741427329792     
 <SCF>:   QEL    24.104104993082352     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10410   0.10410   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107263

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  4.3898D-05     B =  1.2910D-05
     rms-error for type  2:  V =  4.4947D-05     B =  1.0627D-05
     rms-error for type  3:  V =  2.5989D-05     B =  6.7364D-05
     rms-error for type  4:  V =  1.8658D-05     B =  1.8253D-04
     rms-error for type  5:  V =  4.1279D-05     B =  2.6577D-05
     rms-error for type  6:  V =  1.6146D-05     B =  4.1279D-05
     rms-error for type  7:  V =  1.7883D-05     B =  2.8622D-05
     rms-error for type  8:  V =  1.2214D-05     B =  3.0414D-04
     iter.  57     average:  V =  4.4947D-05     B =  3.0414D-04

     execution time for last iteration        11.936 sec


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


 *******************************************************************************
  57 ERR 0.449E-04 0.304E-03 EF  0.69875 -0.00000 D  31.333 M   0.0081  -0.0002
     ETOT      -3090.30107263    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389295     2     2    core     -
          Al     1  13   2  s  1/2      -6.752293     2     4    core     -
          Al     1  13   2  p  1/2      -3.995391
          Al     1  13   2  p  3/2      -3.963065     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135842     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691673
          Ti     2  22   2  p  3/2     -31.268674     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372753     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033523     2     2    core     -
          V      3  23   2  s  1/2     -42.988917     2     4    core     -
          V      3  23   2  p  1/2     -36.113268
          V      3  23   2  p  3/2     -35.592976     6    10    core     -
          V      3  23   3  s  1/2      -3.935458     2    12    core     -
          V      3  23   3  p  1/2      -2.079202
          V      3  23   3  p  3/2      -2.017762     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205757     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739252
          Cr     4  24   2  p  3/2     -40.105659     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490486     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460148
          Cr     4  24   3  p  3/2      -2.383434     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766659     2     4    core     -
          Al     5  13   2  p  1/2      -4.009928
          Al     5  13   2  p  3/2      -3.977577     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645679     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158180     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713821
          Ti     6  22   2  p  3/2     -31.290831     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389882     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704489
          Ti     6  22   3  p  3/2      -1.656239     6    18    core     -

          V      7  23   1  s  1/2    -392.053141     2     2    core     -
          V      7  23   2  s  1/2     -43.009040     2     4    core     -
          V      7  23   2  p  1/2     -36.133325
          V      7  23   2  p  3/2     -35.613035     6    10    core     -
          V      7  23   3  s  1/2      -3.952140     2    12    core     -
          V      7  23   3  p  1/2      -2.094951
          V      7  23   3  p  3/2      -2.033401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218436     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062944     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751231
          Cr     8  24   2  p  3/2     -40.117632     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501058     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470206
          Cr     8  24   3  p  3/2      -2.393427     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930111      -345271.885    -0.997
   1   1s1/2  1/2  -1   2    -109.38928911       345271.894     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229944       -23338.528    -1.000
   1   2s1/2  1/2  -1   3      -6.75228611        23338.524     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307307        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306783        -1181.887    -0.333
   1   2p1/2 -1/2   1   5      -3.99538826        -6005.283     0.333
   1   2p3/2  1/2  -2   3      -3.96306260         1180.926     0.334
   1   2p1/2  1/2   1   3      -3.99539350         6006.242    -0.333
   1   2p3/2  3/2  -2   3      -3.96305736         3544.220     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    -355.62507103     -1761355.321    -0.992
   2   1s1/2  1/2  -1   2    -355.62506890      1761355.328     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589338      -154129.447    -0.999
   2   2s1/2  1/2  -1   3     -38.13579127       154129.995     0.999
                                                      0.548    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871464       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26868754        -8616.853    -0.333
   2   2p1/2 -1/2   1   5     -31.69166016       -45066.640     0.332
   2   2p3/2  1/2  -2   3     -31.26866044         8614.080     0.333
   2   2p1/2  1/2   1   3     -31.69168674        45069.320    -0.332
   2   2p3/2  3/2  -2   2     -31.26863335        25846.445     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289991       -21224.949    -1.000
   2   3s1/2  1/2  -1   3      -3.37260644        21224.833     1.000
                                                     -0.116     0.000

   2   3p3/2 -3/2  -2  14      -1.64075180        -2967.236    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065543         -994.103    -0.328
   2   3p1/2 -1/2   1   5      -1.68867391        -5183.528     0.328
   2   3p3/2  1/2  -2   3      -1.64055945          984.130     0.339
   2   3p1/2  1/2   1   3      -1.68877009         5193.530    -0.338
   2   3p3/2  3/2  -2   3      -1.64046385         2967.204     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.435
                                      (S)             0.439
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000187

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352534     -2023733.291    -0.991
   3   1s1/2  1/2  -1   2    -392.03352067      2023733.381     0.991
                                                      0.091    -0.000

   3   2s1/2 -1/2  -1   7     -42.98925134      -180156.119    -0.998
   3   2s1/2  1/2  -1   3     -42.98858254       180159.793     0.998
                                                      3.674    -0.000

   3   2p3/2 -3/2  -2   9     -35.59323948       -30275.782    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306373       -10100.608    -0.332
   3   2p1/2 -1/2   1   5     -36.11318226       -53005.207     0.331
   3   2p3/2  1/2  -2   3     -35.59288809        10083.479     0.334
   3   2p1/2  1/2   1   3     -36.11335424        53021.706    -0.333
   3   2p3/2  3/2  -2   3     -35.59271257        30276.404     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93632656       -25390.835    -1.000
   3   3s1/2  1/2  -1   3      -3.93458932        25389.684     1.000
                                                     -1.151     0.000

   3   3p3/2 -3/2  -2  14      -2.01861138        -3599.911    -1.000
   3   3p3/2 -1/2  -2   4      -2.01803428        -1229.047    -0.308
   3   3p1/2 -1/2   1   5      -2.07892881        -6293.794     0.308
   3   3p3/2  1/2  -2   4      -2.01746795         1173.060     0.357
   3   3p1/2  1/2   1   4      -2.07949685         6350.046    -0.357
   3   3p3/2  3/2  -2   3      -2.01691180         3599.640     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.599
                                      (S)             2.614
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000498

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576366     -2312159.569    -0.990
   4   1s1/2  1/2  -1   2    -430.20574966      2312159.872     0.990
                                                      0.304    -0.000

   4   2s1/2 -1/2  -1   7     -48.05193476      -209104.139    -0.998
   4   2s1/2  1/2  -1   3     -48.05011439       209114.251     0.998
                                                     10.112    -0.000

   4   2p3/2 -3/2  -2   9     -40.10637292       -35185.694    -0.998
   4   2p3/2 -1/2  -2   3     -40.10589633       -11751.080    -0.331
   4   2p1/2 -1/2   1   5     -40.73902013       -61861.760     0.330
   4   2p3/2  1/2  -2   3     -40.10542044        11706.765     0.335
   4   2p1/2  1/2   1   3     -40.73948553        61904.342    -0.334
   4   2p3/2  3/2  -2   3     -40.10494525        35187.402     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49262559       -29942.953    -1.000
   4   3s1/2  1/2  -1   3      -4.48834591        29938.606     1.000
                                                     -4.348     0.000

   4   3p3/2 -3/2  -2  14      -2.38551467        -4285.151    -1.000
   4   3p3/2 -1/2  -2   4      -2.38407629        -1498.879    -0.284
   4   3p1/2 -1/2   1   5      -2.45950214        -7491.597     0.283
   4   3p3/2  1/2  -2   4      -2.38269099         1367.927     0.380
   4   3p1/2  1/2   1   4      -2.46089370         7623.529    -0.380
   4   3p3/2  3/2  -2   3      -2.38135331         4284.170     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.041
                                      (S)             6.068
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000490

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873238      -345274.870    -0.997
   5   1s1/2  1/2  -1   2    -109.40873637       345274.879     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665824       -23349.217    -1.000
   5   2s1/2  1/2  -1   2      -6.76666071        23349.228     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757564        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757644        -1182.186    -0.333
   5   2p1/2 -1/2   1   5      -4.00992802        -6010.130     0.333
   5   2p3/2  1/2  -2   3      -3.97757724         1182.333     0.333
   5   2p1/2  1/2   1   3      -4.00992721         6009.981    -0.333
   5   2p3/2  3/2  -2   2      -3.97757804         3546.781     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568240     -1761353.906    -0.992
   6   1s1/2  1/2  -1   2    -355.64567631      1761353.934     0.992
                                                      0.028    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818926      -154128.805    -0.999
   6   2s1/2  1/2  -1   2     -38.15817101       154128.876     0.999
                                                      0.070    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083952       -25845.938    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083386        -8615.605    -0.333
   6   2p1/2 -1/2   1   5     -31.71381858       -45066.882     0.332
   6   2p3/2  1/2  -2   3     -31.29082820         8615.024     0.333
   6   2p1/2  1/2   1   3     -31.71382419        45067.452    -0.332
   6   2p3/2  3/2  -2   2     -31.29082253        25845.949     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991252       -21253.712    -1.000
   6   3s1/2  1/2  -1   3      -3.38985169        21253.759     1.000
                                                      0.047    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627202        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625030         -992.417    -0.332
   6   3p1/2 -1/2   1   5      -1.70447804        -5198.791     0.332
   6   3p3/2  1/2  -2   3      -1.65622859          990.167     0.334
   6   3p1/2  1/2   1   3      -1.70449964         5201.021    -0.334
   6   3p3/2  3/2  -2   3      -1.65620691         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.144
                                      (S)             0.145
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000128

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314282     -2023733.572    -0.991
   7   1s1/2  1/2  -1   2    -392.05313908      2023733.553     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889653      -180158.856    -0.998
   7   2s1/2  1/2  -1   3     -43.00918263       180157.257     0.998
                                                     -1.599     0.000

   7   2p3/2 -3/2  -2   9     -35.61292349       -30276.120    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299784       -10088.371    -0.333
   7   2p1/2 -1/2   1   5     -36.13336111       -53016.753     0.332
   7   2p3/2  1/2  -2   3     -35.61307221        10095.623     0.332
   7   2p1/2  1/2   1   3     -36.13328834        53009.776    -0.331
   7   2p3/2  3/2  -2   3     -35.61314661        30275.849     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95177278       -25411.829    -1.000
   7   3s1/2  1/2  -1   3      -3.95250807        25412.381     1.000
                                                      0.551    -0.000

   7   3p3/2 -3/2  -2  14      -2.03304353        -3605.025    -1.000
   7   3p3/2 -1/2  -2   4      -2.03328019        -1190.118    -0.344
   7   3p1/2 -1/2   1   5      -2.09507269        -6343.740     0.343
   7   3p3/2  1/2  -2   3      -2.03351869         1213.677     0.323
   7   3p1/2  1/2   1   3      -2.09483334         6320.046    -0.323
   7   3p3/2  3/2  -2   3      -2.03375906         3605.162     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.061
                                      (S)            -1.067
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000147

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21842711     -2312162.303    -0.990
   8   1s1/2  1/2  -1   2    -430.21844530      2312161.693     0.990
                                                     -0.610     0.000

   8   2s1/2 -1/2  -1   7     -48.06106925      -209120.694    -0.998
   8   2s1/2  1/2  -1   3     -48.06481928       209099.811     0.998
                                                    -20.883     0.000

   8   2p3/2 -3/2  -2   9     -40.11616356       -35188.575    -0.998
   8   2p3/2 -1/2  -2   4     -40.11713975       -11683.660    -0.337
   8   2p1/2 -1/2   1   5     -40.75171253       -61927.077     0.336
   8   2p3/2  1/2  -2   3     -40.11811887        11774.836     0.329
   8   2p1/2  1/2   1   3     -40.75075508        61839.481    -0.328
   8   2p3/2  3/2  -2   3     -40.11910096        35185.049     0.998
                                                      0.053     0.000

   8   3s1/2 -1/2  -1  11      -4.49666203       -29947.573    -1.000
   8   3s1/2  1/2  -1   3      -4.50545439        29956.683     1.000
                                                      9.110    -0.000

   8   3p3/2 -3/2  -2  13      -2.38915492        -4286.660    -1.000
   8   3p3/2 -1/2  -2   4      -2.39179876        -1316.020    -0.427
   8   3p1/2 -1/2   1   5      -2.47184094        -7682.104     0.426
   8   3p3/2  1/2  -2   4      -2.39463092         1585.862     0.229
   8   3p1/2  1/2   1   4      -2.46899565         7410.202    -0.229
   8   3p3/2  3/2  -2   3      -2.39769842         4288.720     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.329
                                      (S)           -12.383
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000839


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321172245
                  INT       -0.0321172245     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000810203
                  INT       -0.0000810203     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019665
                  INT        0.0000019665     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280754109
                  INT       -0.0280754109     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001609856
                  INT       -0.0001609856     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000521674
                  INT       -0.0000521674     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032168788
                  INT       -0.0032168788     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017366586
                  INT       -0.0017366586     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000364585
                  INT        0.0000364585     RAT   1.0000000000
 IT   4  charge   DNS        0.0132752947
                  INT        0.0132752947     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021737948
                  INT       -0.0021737948     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026360
                  INT       -0.0000026360     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996210
                  INT       -0.0326996210     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000833239
                  INT       -0.0000833239     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001201
                  INT       -0.0000001201     RAT   0.9999999999
 IT   6  charge   DNS       -0.0482386601
                  INT       -0.0482386601     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004211330
                  INT       -0.0004211330     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000119839
                  INT        0.0000119839     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395946598
                  INT       -0.0395946598     RAT   1.0000000000
 IT   7  spin     DNS        0.0001476285
                  INT        0.0001476285     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000373836
                  INT       -0.0000373836     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220464687
                  INT       -0.0220464687     RAT   1.0000000000
 IT   8  spin     DNS        0.0032685196
                  INT        0.0032685196     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001621903
                  INT       -0.0001621903     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000009523
 <SCF>:     TOTDOSEF    31.3332845191  TOTDOSEFX   31.3332845191

 <CHRDNS>:  TOTNOS       9.0000009523  DQ           0.0000009523
 <CHRDNS>:  TOTDOS      31.3332845191  TOTDOSX     31.3332845191


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000095 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69874563


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -1.00 s      0.00
  p    1.6249   1.5356    0.0057  -0.0006   0.00030 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0131   0.0005  -0.00087 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0028   0.0004  -0.00021  0.00000   -0.01
 sum   3.6849   2.9717    0.0221  -0.0000  -0.00078 -0.00001    -1.01 v+c   -1.01
 E_band         1.28617299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.21 s      0.44
  p    2.7377   0.6657   -0.0128  -0.0002   0.00012 -0.00002    -0.03 ns    -0.00
  d   16.9920   2.6026   -0.3293  -0.0046   0.01517 -0.00021    -0.03 cor    0.44
  f    0.3878   0.0666    0.0028   0.0003  -0.00016  0.00001   -0.00
 sum  20.2980   3.8983   -0.3394  -0.0047   0.01513 -0.00023    -1.27 v+c   -0.84
 E_band         2.21300468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0002  -0.0005  -0.00000  0.00000    -2.76 s      2.61
  p    2.5592   0.7313   -0.0080  -0.0007   0.00018 -0.00002    -0.01 ns    -0.01
  d   18.2127   3.5910   -0.2041  -0.0265   0.00649  0.00038     0.20 cor    2.60
  f    0.3735   0.0634    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  21.3209   4.9917   -0.2092  -0.0274   0.00650  0.00037    -2.58 v+c    0.02
 E_band         2.86278866 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0008  -0.00000  0.00000    -4.80 s      6.07
  p    2.4974   0.7718   -0.0055  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1888   4.5998    0.1437  -0.0596  -0.01533  0.00053     0.45 cor    6.04
  f    0.3599   0.0605    0.0026   0.0003  -0.00017  0.00001   -0.00
 sum  20.2212   6.0709    0.1410  -0.0613  -0.01531  0.00053    -4.35 v+c    1.69
 E_band         3.49912674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0028   0.0002  -0.00000 -0.00000     0.72 s      0.02
  p    1.5608   1.5397    0.0067  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0067  -0.0008   0.00059 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0962   3.0090    0.0014  -0.0011   0.00052  0.00000     0.74 v+c    0.76
 E_band         1.26770589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0026  -0.0001  -0.00000  0.00000    -0.32 s      0.15
  p    2.2122   0.7197    0.0034  -0.0007  -0.00016  0.00001     0.02 ns    -0.00
  d   12.4570   2.5913    0.1313  -0.0013  -0.00588  0.00008     0.02 cor    0.14
  f    0.3845   0.0685   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  15.2781   3.9326    0.1361  -0.0024  -0.00598  0.00008    -0.28 v+c   -0.14
 E_band         2.16565182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0026   0.0001  -0.00000 -0.00000     0.61 s     -1.07
  p    2.1077   0.7788    0.0040  -0.0005  -0.00017  0.00001     0.01 ns     0.01
  d   17.1952   3.5856    0.2280   0.0109  -0.00682 -0.00027    -0.11 cor   -1.06
  f    0.3690   0.0654   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.8979   5.0237    0.2335   0.0102  -0.00693 -0.00027     0.51 v+c   -0.55
 E_band         2.80911088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0026   0.0012  -0.00000 -0.00000     7.18 s    -12.38
  p    2.0900   0.8112    0.0020   0.0012  -0.00013 -0.00001    -0.02 ns     0.05
  d   21.2115   4.6074    0.1924   0.1217   0.04317 -0.00162    -1.13 cor  -12.33
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8872   6.1041    0.1959   0.1240   0.04311 -0.00163     6.03 v+c   -6.30
 E_band         3.45942372 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3333   9.0000             0.0080           -0.00024
 E_band         4.88609105 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971693205866931     
 <SCF>:   QEL    21.898322015668850     
 <SCF>:   QEL    22.991722997480188     
 <SCF>:   QEL    24.070917232710084     
 <SCF>:   QEL    13.009012628345612     
 <SCF>:   QEL    21.932554059117525     
 <SCF>:   QEL    23.023740526035663     
 <SCF>:   QEL    24.104105491449616     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107265

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  3.4894D-05     B =  1.2437D-05
     rms-error for type  2:  V =  4.7217D-05     B =  1.0007D-05
     rms-error for type  3:  V =  2.2560D-05     B =  6.7811D-05
     rms-error for type  4:  V =  1.2745D-05     B =  1.7769D-04
     rms-error for type  5:  V =  3.2054D-05     B =  2.6313D-05
     rms-error for type  6:  V =  1.3456D-05     B =  4.2621D-05
     rms-error for type  7:  V =  2.0975D-05     B =  3.3321D-05
     rms-error for type  8:  V =  1.0175D-05     B =  3.0565D-04
     iter.  58     average:  V =  4.7217D-05     B =  3.0565D-04

     execution time for last iteration        11.937 sec


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


 *******************************************************************************
  58 ERR 0.472E-04 0.306E-03 EF  0.69875 -0.00000 D  31.333 M   0.0080  -0.0002
     ETOT      -3090.30107265    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389294     2     2    core     -
          Al     1  13   2  s  1/2      -6.752294     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963066     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625072     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135844     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691675
          Ti     2  22   2  p  3/2     -31.268675     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033522     2     2    core     -
          V      3  23   2  s  1/2     -42.988916     2     4    core     -
          V      3  23   2  p  1/2     -36.113267
          V      3  23   2  p  3/2     -35.592975     6    10    core     -
          V      3  23   3  s  1/2      -3.935458     2    12    core     -
          V      3  23   3  p  1/2      -2.079203
          V      3  23   3  p  3/2      -2.017762     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205752     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051021     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739249
          Cr     4  24   2  p  3/2     -40.105655     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490486     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460148
          Cr     4  24   3  p  3/2      -2.383434     6    18    core     -

          Al     5  13   1  s  1/2    -109.408730     2     2    core     -
          Al     5  13   2  s  1/2      -6.766658     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645677     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158179     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713820
          Ti     6  22   2  p  3/2     -31.290830     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389882     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704489
          Ti     6  22   3  p  3/2      -1.656239     6    18    core     -

          V      7  23   1  s  1/2    -392.053137     2     2    core     -
          V      7  23   2  s  1/2     -43.009037     2     4    core     -
          V      7  23   2  p  1/2     -36.133322
          V      7  23   2  p  3/2     -35.613032     6    10    core     -
          V      7  23   3  s  1/2      -3.952140     2    12    core     -
          V      7  23   3  p  1/2      -2.094951
          V      7  23   3  p  3/2      -2.033401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218431     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062942     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751228
          Cr     8  24   2  p  3/2     -40.117630     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501059     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470207
          Cr     8  24   3  p  3/2      -2.393427     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930038      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38928849       345271.890     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230029       -23338.529    -1.000
   1   2s1/2  1/2  -1   3      -6.75228709        23338.525     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307395        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306877        -1181.882    -0.333
   1   2p1/2 -1/2   1   5      -3.99538925        -6005.288     0.333
   1   2p3/2  1/2  -2   3      -3.96306359         1180.932     0.334
   1   2p1/2  1/2   1   3      -3.99539444         6006.237    -0.333
   1   2p3/2  3/2  -2   3      -3.96305841         3544.220     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    -355.62507301     -1761355.321    -0.992
   2   1s1/2  1/2  -1   2    -355.62507089      1761355.328     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589427      -154129.450    -0.999
   2   2s1/2  1/2  -1   3     -38.13579282       154129.994     0.999
                                                      0.544    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871568       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26868876        -8616.844    -0.333
   2   2p1/2 -1/2   1   5     -31.69166156       -45066.650     0.332
   2   2p3/2  1/2  -2   3     -31.26866184         8614.089     0.333
   2   2p1/2  1/2   1   3     -31.69168797        45069.312    -0.332
   2   2p3/2  3/2  -2   2     -31.26863493        25846.445     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289938       -21224.952    -1.000
   2   3s1/2  1/2  -1   3      -3.37260779        21224.837     1.000
                                                     -0.115     0.000

   2   3p3/2 -3/2  -2  14      -1.64075120        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065544         -994.071    -0.328
   2   3p1/2 -1/2   1   5      -1.68867453        -5183.562     0.328
   2   3p3/2  1/2  -2   3      -1.64056007          984.162     0.339
   2   3p1/2  1/2   1   3      -1.68877010         5193.500    -0.338
   2   3p3/2  3/2  -2   3      -1.64046507         2967.205     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.433
                                      (S)             0.436
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000186

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352439     -2023733.291    -0.991
   3   1s1/2  1/2  -1   2    -392.03351976      2023733.381     0.991
                                                      0.090    -0.000

   3   2s1/2 -1/2  -1   7     -42.98924810      -180156.131    -0.998
   3   2s1/2  1/2  -1   3     -42.98858409       180159.779     0.998
                                                      3.648    -0.000

   3   2p3/2 -3/2  -2   9     -35.59323672       -30275.784    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306223       -10100.546    -0.332
   3   2p1/2 -1/2   1   5     -36.11318200       -53005.266     0.331
   3   2p3/2  1/2  -2   3     -35.59288786        10083.540     0.334
   3   2p1/2  1/2   1   3     -36.11335276        53021.646    -0.333
   3   2p3/2  3/2  -2   3     -35.59271360        30276.402     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93632050       -25390.831    -1.000
   3   3s1/2  1/2  -1   3      -3.93459572        25389.688     1.000
                                                     -1.143     0.000

   3   3p3/2 -3/2  -2  14      -2.01860545        -3599.910    -1.000
   3   3p3/2 -1/2  -2   4      -2.01803256        -1228.830    -0.308
   3   3p1/2 -1/2   1   5      -2.07893086        -6294.012     0.308
   3   3p3/2  1/2  -2   4      -2.01747029         1173.245     0.357
   3   3p1/2  1/2   1   4      -2.07949483         6349.861    -0.357
   3   3p3/2  3/2  -2   3      -2.01691806         3599.641     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.581
                                      (S)             2.595
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000494

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20575859     -2312159.569    -0.990
   4   1s1/2  1/2  -1   2    -430.20574469      2312159.870     0.990
                                                      0.301    -0.000

   4   2s1/2 -1/2  -1   7     -48.05192346      -209104.176    -0.998
   4   2s1/2  1/2  -1   3     -48.05011910       209114.199     0.998
                                                     10.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10636305       -35185.700    -0.998
   4   2p3/2 -1/2  -2   3     -40.10589066       -11750.884    -0.331
   4   2p1/2 -1/2   1   5     -40.73901855       -61861.946     0.330
   4   2p3/2  1/2  -2   3     -40.10541896        11706.958     0.335
   4   2p1/2  1/2   1   3     -40.73947986        61904.153    -0.334
   4   2p3/2  3/2  -2   3     -40.10494794        35187.393     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49260666       -29942.933    -1.000
   4   3s1/2  1/2  -1   3      -4.48836485        29938.621     1.000
                                                     -4.312     0.000

   4   3p3/2 -3/2  -2  14      -2.38549624        -4285.147    -1.000
   4   3p3/2 -1/2  -2   4      -2.38407107        -1498.206    -0.284
   4   3p1/2 -1/2   1   5      -2.45950742        -7492.274     0.284
   4   3p3/2  1/2  -2   4      -2.38269803         1368.417     0.380
   4   3p1/2  1/2   1   4      -2.46088668         7623.034    -0.380
   4   3p3/2  3/2  -2   3      -2.38137178         4284.174     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.985
                                      (S)             6.012
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000486

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872804      -345274.865    -0.997
   5   1s1/2  1/2  -1   2    -109.40873203       345274.875     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665630       -23349.217    -1.000
   5   2s1/2  1/2  -1   2      -6.76665878        23349.228     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757371        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757452        -1182.186    -0.333
   5   2p1/2 -1/2   1   5      -4.00992610        -6010.131     0.333
   5   2p3/2  1/2  -2   3      -3.97757532         1182.334     0.333
   5   2p1/2  1/2   1   3      -4.00992529         6009.981    -0.333
   5   2p3/2  3/2  -2   2      -3.97757613         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64567979     -1761353.904    -0.992
   6   1s1/2  1/2  -1   2    -355.64567374      1761353.932     0.992
                                                      0.028    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818806      -154128.802    -0.999
   6   2s1/2  1/2  -1   2     -38.15816986       154128.872     0.999
                                                      0.070    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083816       -25845.938    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083252        -8615.604    -0.333
   6   2p1/2 -1/2   1   5     -31.71381724       -45066.882     0.332
   6   2p3/2  1/2  -2   3     -31.29082688         8615.025     0.333
   6   2p1/2  1/2   1   3     -31.71382283        45067.450    -0.332
   6   2p3/2  3/2  -2   2     -31.29082123        25845.949     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991235       -21253.712    -1.000
   6   3s1/2  1/2  -1   3      -3.38985173        21253.759     1.000
                                                      0.047    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627183        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625018         -992.413    -0.332
   6   3p1/2 -1/2   1   5      -1.70447801        -5198.795     0.332
   6   3p3/2  1/2  -2   3      -1.65622856          990.171     0.334
   6   3p1/2  1/2   1   3      -1.70449953         5201.017    -0.334
   6   3p3/2  3/2  -2   3      -1.65620695         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.144
                                      (S)             0.145
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000127

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05313842     -2023733.569    -0.991
   7   1s1/2  1/2  -1   2    -392.05313469      2023733.551     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889362      -180158.853    -0.998
   7   2s1/2  1/2  -1   3     -43.00918025       180157.250     0.998
                                                     -1.602     0.000

   7   2p3/2 -3/2  -2   9     -35.61292041       -30276.119    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299491       -10088.364    -0.333
   7   2p1/2 -1/2   1   5     -36.13335830       -53016.758     0.332
   7   2p3/2  1/2  -2   3     -35.61306942        10095.630     0.332
   7   2p1/2  1/2   1   3     -36.13328539        53009.767    -0.331
   7   2p3/2  3/2  -2   3     -35.61314396        30275.847     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95177194       -25411.826    -1.000
   7   3s1/2  1/2  -1   3      -3.95250867        25412.378     1.000
                                                      0.552    -0.000

   7   3p3/2 -3/2  -2  14      -2.03304275        -3605.025    -1.000
   7   3p3/2 -1/2  -2   4      -2.03327988        -1190.095    -0.344
   7   3p1/2 -1/2   1   5      -2.09507285        -6343.762     0.343
   7   3p3/2  1/2  -2   3      -2.03351885         1213.701     0.323
   7   3p1/2  1/2   1   3      -2.09483304         6320.021    -0.323
   7   3p3/2  3/2  -2   3      -2.03375971         3605.161     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.064
                                      (S)            -1.069
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21842227     -2312162.298    -0.990
   8   1s1/2  1/2  -1   2    -430.21844029      2312161.693     0.990
                                                     -0.605     0.000

   8   2s1/2 -1/2  -1   7     -48.06108316      -209120.595    -0.998
   8   2s1/2  1/2  -1   3     -48.06480100       209099.892     0.998
                                                    -20.704     0.000

   8   2p3/2 -3/2  -2   9     -40.11617358       -35188.558    -0.998
   8   2p3/2 -1/2  -2   4     -40.11714141       -11684.045    -0.337
   8   2p1/2 -1/2   1   5     -40.75170574       -61926.703     0.336
   8   2p3/2  1/2  -2   3     -40.11811213        11774.439     0.329
   8   2p1/2  1/2   1   3     -40.75075651        61839.859    -0.328
   8   2p3/2  3/2  -2   3     -40.11908577        35185.062     0.998
                                                      0.053     0.000

   8   3s1/2 -1/2  -1  11      -4.49670063       -29947.615    -1.000
   8   3s1/2  1/2  -1   3      -4.50541769        29956.644     1.000
                                                      9.029    -0.000

   8   3p3/2 -3/2  -2  14      -2.38919232        -4286.669    -1.000
   8   3p3/2 -1/2  -2   4      -2.39181520        -1316.818    -0.426
   8   3p1/2 -1/2   1   5      -2.47182615        -7681.297     0.426
   8   3p3/2  1/2  -2   4      -2.39462340         1584.330     0.230
   8   3p1/2  1/2   1   4      -2.46900494         7411.744    -0.230
   8   3p3/2  3/2  -2   3      -2.39766273         4288.711     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.226
                                      (S)           -12.279
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000832


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321173201
                  INT       -0.0321173201     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000804594
                  INT       -0.0000804594     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019535
                  INT        0.0000019535     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280746093
                  INT       -0.0280746093     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001592247
                  INT       -0.0001592247     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000517779
                  INT       -0.0000517779     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032166643
                  INT       -0.0032166643     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017226648
                  INT       -0.0017226648     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000361502
                  INT        0.0000361502     RAT   1.0000000000
 IT   4  charge   DNS        0.0132757406
                  INT        0.0132757406     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021561311
                  INT       -0.0021561311     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025976
                  INT       -0.0000025976     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996085
                  INT       -0.0326996085     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000826749
                  INT       -0.0000826749     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001207
                  INT       -0.0000001207     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482386623
                  INT       -0.0482386623     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004181141
                  INT       -0.0004181141     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000118909
                  INT        0.0000118909     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395948988
                  INT       -0.0395948988     RAT   1.0000000000
 IT   7  spin     DNS        0.0001471531
                  INT        0.0001471531     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000371722
                  INT       -0.0000371722     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220476404
                  INT       -0.0220476404     RAT   1.0000000000
 IT   8  spin     DNS        0.0032401670
                  INT        0.0032401670     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001608523
                  INT       -0.0001608523     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000025016
 <SCF>:     TOTDOSEF    31.3332632871  TOTDOSEFX   31.3332632871

 <CHRDNS>:  TOTNOS       9.0000025016  DQ           0.0000025016
 <CHRDNS>:  TOTDOS      31.3332632871  TOTDOSX     31.3332632871


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000250 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69874555


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -0.99 s      0.00
  p    1.6249   1.5356    0.0056  -0.0006   0.00029 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0130   0.0005  -0.00086 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0028   0.0004  -0.00020  0.00000   -0.01
 sum   3.6849   2.9717    0.0219  -0.0000  -0.00077 -0.00001    -1.00 v+c   -1.00
 E_band         1.28617319 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.20 s      0.44
  p    2.7377   0.6657   -0.0127  -0.0002   0.00012 -0.00002    -0.03 ns    -0.00
  d   16.9919   2.6026   -0.3267  -0.0046   0.01505 -0.00021    -0.03 cor    0.43
  f    0.3878   0.0666    0.0027   0.0003  -0.00016  0.00001   -0.00
 sum  20.2980   3.8983   -0.3367  -0.0046   0.01500 -0.00023    -1.26 v+c   -0.83
 E_band         2.21300486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1755   0.6060    0.0001  -0.0005  -0.00000  0.00000    -2.74 s      2.59
  p    2.5592   0.7313   -0.0080  -0.0007   0.00017 -0.00002    -0.01 ns    -0.01
  d   18.2126   3.5910   -0.2025  -0.0263   0.00644  0.00038     0.19 cor    2.58
  f    0.3735   0.0634    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  21.3208   4.9917   -0.2076  -0.0272   0.00645  0.00037    -2.56 v+c    0.02
 E_band         2.86278824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0008  -0.00000  0.00000    -4.76 s      6.01
  p    2.4974   0.7718   -0.0055  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1888   4.5998    0.1422  -0.0591  -0.01519  0.00053     0.44 cor    5.99
  f    0.3599   0.0605    0.0026   0.0003  -0.00016  0.00001   -0.00
 sum  20.2212   6.0709    0.1395  -0.0608  -0.01517  0.00052    -4.31 v+c    1.67
 E_band         3.49912690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0028   0.0002  -0.00000 -0.00000     0.72 s      0.02
  p    1.5608   1.5397    0.0066  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0067  -0.0008   0.00059 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0961   3.0090    0.0014  -0.0011   0.00052  0.00000     0.73 v+c    0.75
 E_band         1.26770487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0026  -0.0001  -0.00000  0.00000    -0.32 s      0.14
  p    2.2122   0.7197    0.0034  -0.0007  -0.00016  0.00001     0.02 ns    -0.00
  d   12.4569   2.5913    0.1302  -0.0013  -0.00583  0.00007     0.02 cor    0.14
  f    0.3845   0.0685   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  15.2781   3.9326    0.1349  -0.0024  -0.00592  0.00008    -0.28 v+c   -0.14
 E_band         2.16565021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0026   0.0001  -0.00000 -0.00000     0.61 s     -1.07
  p    2.1077   0.7788    0.0039  -0.0005  -0.00017  0.00001     0.01 ns     0.01
  d   17.1951   3.5856    0.2263   0.0108  -0.00676 -0.00027    -0.11 cor   -1.06
  f    0.3690   0.0654   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.8978   5.0237    0.2316   0.0102  -0.00686 -0.00027     0.51 v+c   -0.55
 E_band         2.80911036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0025   0.0012  -0.00000 -0.00000     7.12 s    -12.28
  p    2.0900   0.8112    0.0020   0.0012  -0.00013 -0.00001    -0.02 ns     0.05
  d   21.2118   4.6074    0.1909   0.1207   0.04280 -0.00161    -1.12 cor  -12.23
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8875   6.1041    0.1944   0.1229   0.04274 -0.00162     5.98 v+c   -6.24
 E_band         3.45942729 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3333   9.0000             0.0080           -0.00023
 E_band         4.88609107 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971695481717369     
 <SCF>:   QEL    21.898321522549406     
 <SCF>:   QEL    22.991722480500112     
 <SCF>:   QEL    24.070916290871413     
 <SCF>:   QEL    13.009009725914803     
 <SCF>:   QEL    21.932551894841509     
 <SCF>:   QEL    23.023741238499220     
 <SCF>:   QEL    24.104107330392164     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830   0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107265

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  1.7814D-05     B =  1.1490D-05
     rms-error for type  2:  V =  2.2943D-05     B =  9.6422D-06
     rms-error for type  3:  V =  8.2750D-06     B =  6.9723D-05
     rms-error for type  4:  V =  2.2110D-05     B =  1.6832D-04
     rms-error for type  5:  V =  2.9619D-05     B =  2.5453D-05
     rms-error for type  6:  V =  1.2727D-05     B =  4.3783D-05
     rms-error for type  7:  V =  5.6124D-06     B =  4.0681D-05
     rms-error for type  8:  V =  2.1430D-05     B =  3.0815D-04
     iter.  59     average:  V =  2.9619D-05     B =  3.0815D-04

     execution time for last iteration        11.938 sec


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


 *******************************************************************************
  59 ERR 0.296E-04 0.308E-03 EF  0.69875 -0.00000 D  31.333 M   0.0080  -0.0002
     ETOT      -3090.30107265    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389294     2     2    core     -
          Al     1  13   2  s  1/2      -6.752294     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963067     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625071     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135843     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691674
          Ti     2  22   2  p  3/2     -31.268675     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033520     2     2    core     -
          V      3  23   2  s  1/2     -42.988915     2     4    core     -
          V      3  23   2  p  1/2     -36.113266
          V      3  23   2  p  3/2     -35.592974     6    10    core     -
          V      3  23   3  s  1/2      -3.935458     2    12    core     -
          V      3  23   3  p  1/2      -2.079203
          V      3  23   3  p  3/2      -2.017762     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205747     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739246
          Cr     4  24   2  p  3/2     -40.105653     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490486     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460148
          Cr     4  24   3  p  3/2      -2.383434     6    18    core     -

          Al     5  13   1  s  1/2    -109.408729     2     2    core     -
          Al     5  13   2  s  1/2      -6.766657     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645675     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158179     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713819
          Ti     6  22   2  p  3/2     -31.290829     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389882     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704489
          Ti     6  22   3  p  3/2      -1.656240     6    18    core     -

          V      7  23   1  s  1/2    -392.053134     2     2    core     -
          V      7  23   2  s  1/2     -43.009036     2     4    core     -
          V      7  23   2  p  1/2     -36.133321
          V      7  23   2  p  3/2     -35.613031     6    10    core     -
          V      7  23   3  s  1/2      -3.952141     2    12    core     -
          V      7  23   3  p  1/2      -2.094951
          V      7  23   3  p  3/2      -2.033401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218427     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062941     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751226
          Cr     8  24   2  p  3/2     -40.117628     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501060     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470208
          Cr     8  24   3  p  3/2      -2.393428     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929980      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38928796       345271.888     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230067       -23338.529    -1.000
   1   2s1/2  1/2  -1   3      -6.75228753        23338.525     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307435        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306918        -1181.880    -0.333
   1   2p1/2 -1/2   1   5      -3.99538969        -6005.290     0.333
   1   2p3/2  1/2  -2   3      -3.96306402         1180.933     0.334
   1   2p1/2  1/2   1   3      -3.99539485         6006.235    -0.333
   1   2p3/2  3/2  -2   3      -3.96305886         3544.220     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    -355.62507157     -1761355.320    -0.992
   2   1s1/2  1/2  -1   2    -355.62506946      1761355.326     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589374      -154129.448    -0.999
   2   2s1/2  1/2  -1   3     -38.13579265       154129.991     0.999
                                                      0.542    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871507       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26868824        -8616.839    -0.333
   2   2p1/2 -1/2   1   5     -31.69166113       -45066.653     0.332
   2   2p3/2  1/2  -2   3     -31.26866142         8614.094     0.333
   2   2p1/2  1/2   1   3     -31.69168744        45069.306    -0.332
   2   2p3/2  3/2  -2   2     -31.26863460        25846.445     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289916       -21224.953    -1.000
   2   3s1/2  1/2  -1   3      -3.37260860        21224.838     1.000
                                                     -0.115     0.000

   2   3p3/2 -3/2  -2  14      -1.64075095        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065554         -994.053    -0.328
   2   3p1/2 -1/2   1   5      -1.68867496        -5183.580     0.328
   2   3p3/2  1/2  -2   3      -1.64056050          984.179     0.338
   2   3p1/2  1/2   1   3      -1.68877020         5193.483    -0.338
   2   3p3/2  3/2  -2   3      -1.64046585         2967.205     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.431
                                      (S)             0.434
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000186

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352250     -2023733.289    -0.991
   3   1s1/2  1/2  -1   2    -392.03351788      2023733.379     0.991
                                                      0.090    -0.000

   3   2s1/2 -1/2  -1   7     -42.98924616      -180156.135    -0.998
   3   2s1/2  1/2  -1   3     -42.98858466       180159.769     0.998
                                                      3.634    -0.000

   3   2p3/2 -3/2  -2   9     -35.59323491       -30275.785    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306108       -10100.514    -0.332
   3   2p1/2 -1/2   1   5     -36.11318149       -53005.296     0.331
   3   2p3/2  1/2  -2   3     -35.59288737        10083.572     0.334
   3   2p1/2  1/2   1   3     -36.11335160        53021.614    -0.333
   3   2p3/2  3/2  -2   3     -35.59271376        30276.400     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93631760       -25390.828    -1.000
   3   3s1/2  1/2  -1   3      -3.93459934        25389.690     1.000
                                                     -1.139     0.000

   3   3p3/2 -3/2  -2  14      -2.01860260        -3599.910    -1.000
   3   3p3/2 -1/2  -2   4      -2.01803192        -1228.717    -0.309
   3   3p1/2 -1/2   1   5      -2.07893219        -6294.126     0.308
   3   3p3/2  1/2  -2   4      -2.01747177         1173.341     0.357
   3   3p1/2  1/2   1   4      -2.07949403         6349.764    -0.357
   3   3p3/2  3/2  -2   3      -2.01692158         3599.641     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.571
                                      (S)             2.585
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000492

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20575394     -2312159.566    -0.990
   4   1s1/2  1/2  -1   2    -430.20574010      2312159.866     0.990
                                                      0.300    -0.000

   4   2s1/2 -1/2  -1   7     -48.05191741      -209104.192    -0.998
   4   2s1/2  1/2  -1   3     -48.05012124       209114.170     0.998
                                                      9.978    -0.000

   4   2p3/2 -3/2  -2   9     -40.10635755       -35185.703    -0.998
   4   2p3/2 -1/2  -2   3     -40.10588730       -11750.783    -0.331
   4   2p1/2 -1/2   1   5     -40.73901727       -61862.040     0.330
   4   2p3/2  1/2  -2   3     -40.10541774        11707.057     0.335
   4   2p1/2  1/2   1   3     -40.73947648        61904.056    -0.334
   4   2p3/2  3/2  -2   3     -40.10494885        35187.387     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49259735       -29942.923    -1.000
   4   3s1/2  1/2  -1   3      -4.48837487        29938.630     1.000
                                                     -4.293     0.000

   4   3p3/2 -3/2  -2  14      -2.38548716        -4285.144    -1.000
   4   3p3/2 -1/2  -2   4      -2.38406873        -1497.863    -0.284
   4   3p1/2 -1/2   1   5      -2.45951043        -7492.619     0.284
   4   3p3/2  1/2  -2   4      -2.38270193         1368.668     0.380
   4   3p1/2  1/2   1   4      -2.46088342         7622.781    -0.379
   4   3p3/2  3/2  -2   3      -2.38138152         4284.176     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.957
                                      (S)             5.984
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000483

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872702      -345274.863    -0.997
   5   1s1/2  1/2  -1   2    -109.40873099       345274.873     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665618       -23349.218    -1.000
   5   2s1/2  1/2  -1   2      -6.76665864        23349.229     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757361        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757441        -1182.186    -0.333
   5   2p1/2 -1/2   1   5      -4.00992599        -6010.130     0.333
   5   2p3/2  1/2  -2   3      -3.97757521         1182.333     0.333
   5   2p1/2  1/2   1   3      -4.00992518         6009.981    -0.333
   5   2p3/2  3/2  -2   2      -3.97757601         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64567783     -1761353.902    -0.992
   6   1s1/2  1/2  -1   2    -355.64567180      1761353.929     0.992
                                                      0.028    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818771      -154128.798    -0.999
   6   2s1/2  1/2  -1   2     -38.15816937       154128.869     0.999
                                                      0.071    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083763       -25845.937    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083196        -8615.605    -0.333
   6   2p1/2 -1/2   1   5     -31.71381664       -45066.879     0.332
   6   2p3/2  1/2  -2   3     -31.29082628         8615.023     0.333
   6   2p1/2  1/2   1   3     -31.71382226        45067.450    -0.332
   6   2p3/2  3/2  -2   2     -31.29082061        25845.948     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991291       -21253.713    -1.000
   6   3s1/2  1/2  -1   3      -3.38985190        21253.760     1.000
                                                      0.046    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627235        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625058         -992.420    -0.332
   6   3p1/2 -1/2   1   5      -1.70447828        -5198.789     0.332
   6   3p3/2  1/2  -2   3      -1.65622883          990.164     0.334
   6   3p1/2  1/2   1   3      -1.70449993         5201.024    -0.334
   6   3p3/2  3/2  -2   3      -1.65620710         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.144
                                      (S)             0.145
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000127

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05313579     -2023733.567    -0.991
   7   1s1/2  1/2  -1   2    -392.05313206      2023733.548     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889212      -180158.852    -0.998
   7   2s1/2  1/2  -1   3     -43.00917973       180157.244     0.998
                                                     -1.608     0.000

   7   2p3/2 -3/2  -2   9     -35.61291883       -30276.119    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299359       -10088.351    -0.333
   7   2p1/2 -1/2   1   5     -36.13335722       -53016.769     0.332
   7   2p3/2  1/2  -2   3     -35.61306836        10095.642     0.332
   7   2p1/2  1/2   1   3     -36.13328406        53009.754    -0.331
   7   2p3/2  3/2  -2   3     -35.61314315        30275.846     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95177092       -25411.825    -1.000
   7   3s1/2  1/2  -1   3      -3.95251021        25412.379     1.000
                                                      0.554    -0.000

   7   3p3/2 -3/2  -2  14      -2.03304174        -3605.024    -1.000
   7   3p3/2 -1/2  -2   4      -2.03327970        -1190.055    -0.344
   7   3p1/2 -1/2   1   5      -2.09507354        -6343.802     0.343
   7   3p3/2  1/2  -2   3      -2.03351951         1213.744     0.323
   7   3p1/2  1/2   1   3      -2.09483288         6319.978    -0.323
   7   3p3/2  3/2  -2   3      -2.03376122         3605.161     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.067
                                      (S)            -1.073
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000149

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21841787     -2312162.293    -0.990
   8   1s1/2  1/2  -1   2    -430.21843582      2312161.691     0.990
                                                     -0.602     0.000

   8   2s1/2 -1/2  -1   7     -48.06108954      -209120.545    -0.998
   8   2s1/2  1/2  -1   3     -48.06479190       209099.927     0.998
                                                    -20.617     0.000

   8   2p3/2 -3/2  -2   9     -40.11617789       -35188.550    -0.998
   8   2p3/2 -1/2  -2   4     -40.11714170       -11684.230    -0.337
   8   2p1/2 -1/2   1   5     -40.75170196       -61926.522     0.336
   8   2p3/2  1/2  -2   3     -40.11810838        11774.248     0.329
   8   2p1/2  1/2   1   3     -40.75075668        61840.039    -0.328
   8   2p3/2  3/2  -2   3     -40.11907795        35185.068     0.998
                                                      0.053     0.000

   8   3s1/2 -1/2  -1  11      -4.49671947       -29947.635    -1.000
   8   3s1/2  1/2  -1   3      -4.50540030        29956.626     1.000
                                                      8.991    -0.000

   8   3p3/2 -3/2  -2  14      -2.38921056        -4286.674    -1.000
   8   3p3/2 -1/2  -2   4      -2.39182334        -1317.203    -0.425
   8   3p1/2 -1/2   1   5      -2.47181928        -7680.908     0.425
   8   3p3/2  1/2  -2   4      -2.39462000         1583.593     0.230
   8   3p1/2  1/2   1   4      -2.46900966         7412.486    -0.230
   8   3p3/2  3/2  -2   3      -2.39764579         4288.707     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.176
                                      (S)           -12.229
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000829


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321173757
                  INT       -0.0321173757     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000802160
                  INT       -0.0000802160     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019482
                  INT        0.0000019482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280740786
                  INT       -0.0280740786     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001582715
                  INT       -0.0001582715     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000516073
                  INT       -0.0000516073     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032164767
                  INT       -0.0032164767     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017158521
                  INT       -0.0017158521     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000359859
                  INT        0.0000359859     RAT   1.0000000000
 IT   4  charge   DNS        0.0132759533
                  INT        0.0132759533     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021476637
                  INT       -0.0021476637     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025818
                  INT       -0.0000025818     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326996075
                  INT       -0.0326996075     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000823730
                  INT       -0.0000823730     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001208
                  INT       -0.0000001208     RAT   0.9999999998
 IT   6  charge   DNS       -0.0482386533
                  INT       -0.0482386533     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004167882
                  INT       -0.0004167882     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000118447
                  INT        0.0000118447     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395950606
                  INT       -0.0395950606     RAT   1.0000000000
 IT   7  spin     DNS        0.0001470724
                  INT        0.0001470724     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000370993
                  INT       -0.0000370993     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220483059
                  INT       -0.0220483059     RAT   1.0000000000
 IT   8  spin     DNS        0.0032261885
                  INT        0.0032261885     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001602152
                  INT       -0.0001602152     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000072553
 <SCF>:     TOTDOSEF    31.3332241804  TOTDOSEFX   31.3332241804

 <CHRDNS>:  TOTNOS       9.0000072553  DQ           0.0000072553
 <CHRDNS>:  TOTDOS      31.3332241804  TOTDOSX     31.3332241804


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000726 els.
 E_F CORRECTION     -0.00000023
 NEW FERMI ENERGY    0.69874532


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -0.99 s      0.00
  p    1.6249   1.5356    0.0056  -0.0006   0.00029 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0129   0.0005  -0.00086 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0028   0.0004  -0.00020  0.00000   -0.01
 sum   3.6848   2.9717    0.0218  -0.0000  -0.00077 -0.00001    -1.00 v+c   -0.99
 E_band         1.28617258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.20 s      0.43
  p    2.7376   0.6657   -0.0127  -0.0002   0.00012 -0.00002    -0.03 ns    -0.00
  d   16.9919   2.6026   -0.3255  -0.0046   0.01499 -0.00021    -0.03 cor    0.43
  f    0.3878   0.0666    0.0027   0.0003  -0.00016  0.00001   -0.00
 sum  20.2979   3.8983   -0.3355  -0.0046   0.01494 -0.00023    -1.26 v+c   -0.83
 E_band         2.21300427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0005  -0.00000  0.00000    -2.73 s      2.58
  p    2.5592   0.7313   -0.0080  -0.0006   0.00017 -0.00002    -0.01 ns    -0.01
  d   18.2125   3.5910   -0.2018  -0.0262   0.00641  0.00038     0.19 cor    2.57
  f    0.3735   0.0634    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  21.3207   4.9917   -0.2069  -0.0271   0.00642  0.00037    -2.55 v+c    0.02
 E_band         2.86278758 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0008  -0.00000  0.00000    -4.74 s      5.98
  p    2.4973   0.7718   -0.0055  -0.0012   0.00019 -0.00001     0.00 ns    -0.03
  d   17.1887   4.5998    0.1414  -0.0588  -0.01512  0.00052     0.44 cor    5.96
  f    0.3599   0.0605    0.0026   0.0003  -0.00016  0.00001   -0.00
 sum  20.2211   6.0709    0.1387  -0.0605  -0.01510  0.00052    -4.30 v+c    1.66
 E_band         3.49912672 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0028   0.0002  -0.00000 -0.00000     0.71 s      0.02
  p    1.5608   1.5397    0.0066  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0067  -0.0008   0.00058 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0014  -0.0003   0.00007 -0.00000    0.00
 sum   4.0961   3.0090    0.0013  -0.0011   0.00051  0.00000     0.73 v+c    0.75
 E_band         1.26770414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0026  -0.0001  -0.00000  0.00000    -0.32 s      0.15
  p    2.2122   0.7197    0.0033  -0.0007  -0.00016  0.00001     0.02 ns    -0.00
  d   12.4569   2.5913    0.1296  -0.0013  -0.00580  0.00007     0.02 cor    0.14
  f    0.3845   0.0685   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  15.2780   3.9326    0.1343  -0.0024  -0.00590  0.00008    -0.28 v+c   -0.14
 E_band         2.16564961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0026   0.0001  -0.00000 -0.00000     0.61 s     -1.07
  p    2.1077   0.7788    0.0039  -0.0005  -0.00016  0.00001     0.01 ns     0.01
  d   17.1951   3.5856    0.2254   0.0108  -0.00673 -0.00027    -0.11 cor   -1.07
  f    0.3690   0.0654   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.8977   5.0237    0.2307   0.0102  -0.00683 -0.00027     0.51 v+c   -0.55
 E_band         2.80910900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0025   0.0012  -0.00000 -0.00000     7.09 s    -12.23
  p    2.0900   0.8112    0.0020   0.0012  -0.00013 -0.00001    -0.02 ns     0.05
  d   21.2120   4.6074    0.1901   0.1202   0.04262 -0.00160    -1.12 cor  -12.18
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8877   6.1041    0.1936   0.1224   0.04256 -0.00161     5.96 v+c   -6.22
 E_band         3.45942729 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0080           -0.00023
 E_band         4.88608988 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971695722338177     
 <SCF>:   QEL    21.898321263106705     
 <SCF>:   QEL    22.991722755403597     
 <SCF>:   QEL    24.070916782896202     
 <SCF>:   QEL    13.009009408500599     
 <SCF>:   QEL    21.932552170521667     
 <SCF>:   QEL    23.023740763645712     
 <SCF>:   QEL    24.104106488068471     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830   0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107266

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  1.8384D-05     B =  1.1274D-05
     rms-error for type  2:  V =  1.4272D-05     B =  9.7349D-06
     rms-error for type  3:  V =  5.2384D-06     B =  6.9825D-05
     rms-error for type  4:  V =  2.1118D-05     B =  1.6381D-04
     rms-error for type  5:  V =  2.2775D-05     B =  2.5265D-05
     rms-error for type  6:  V =  5.8227D-06     B =  4.5340D-05
     rms-error for type  7:  V =  4.4555D-06     B =  4.6408D-05
     rms-error for type  8:  V =  8.3466D-06     B =  3.0908D-04
     iter.  60     average:  V =  2.2775D-05     B =  3.0908D-04

     execution time for last iteration        11.942 sec


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


 *******************************************************************************
  60 ERR 0.228E-04 0.309E-03 EF  0.69875 -0.00000 D  31.333 M   0.0080  -0.0002
     ETOT      -3090.30107266    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389293     2     2    core     -
          Al     1  13   2  s  1/2      -6.752294     2     4    core     -
          Al     1  13   2  p  1/2      -3.995393
          Al     1  13   2  p  3/2      -3.963067     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135843     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691674
          Ti     2  22   2  p  3/2     -31.268674     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640609     6    18    core     -

          V      3  23   1  s  1/2    -392.033519     2     2    core     -
          V      3  23   2  s  1/2     -42.988915     2     4    core     -
          V      3  23   2  p  1/2     -36.113266
          V      3  23   2  p  3/2     -35.592974     6    10    core     -
          V      3  23   3  s  1/2      -3.935459     2    12    core     -
          V      3  23   3  p  1/2      -2.079203
          V      3  23   3  p  3/2      -2.017762     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205743     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739244
          Cr     4  24   2  p  3/2     -40.105651     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490487     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460148
          Cr     4  24   3  p  3/2      -2.383435     6    18    core     -

          Al     5  13   1  s  1/2    -109.408728     2     2    core     -
          Al     5  13   2  s  1/2      -6.766657     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645673     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158178     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713819
          Ti     6  22   2  p  3/2     -31.290829     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389883     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704489
          Ti     6  22   3  p  3/2      -1.656240     6    18    core     -

          V      7  23   1  s  1/2    -392.053132     2     2    core     -
          V      7  23   2  s  1/2     -43.009035     2     4    core     -
          V      7  23   2  p  1/2     -36.133320
          V      7  23   2  p  3/2     -35.613030     6    10    core     -
          V      7  23   3  s  1/2      -3.952141     2    12    core     -
          V      7  23   3  p  1/2      -2.094952
          V      7  23   3  p  3/2      -2.033402     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218424     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062940     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751226
          Cr     8  24   2  p  3/2     -40.117627     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501061     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470209
          Cr     8  24   3  p  3/2      -2.393429     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929904      -345271.878    -0.997
   1   1s1/2  1/2  -1   2    -109.38928727       345271.886     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230088       -23338.529    -1.000
   1   2s1/2  1/2  -1   3      -6.75228780        23338.525     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307456        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306942        -1181.878    -0.333
   1   2p1/2 -1/2   1   5      -3.99538995        -6005.292     0.333
   1   2p3/2  1/2  -2   3      -3.96306428         1180.936     0.334
   1   2p1/2  1/2   1   3      -3.99539508         6006.233    -0.333
   1   2p3/2  3/2  -2   3      -3.96305915         3544.220     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    -355.62507053     -1761355.319    -0.992
   2   1s1/2  1/2  -1   2    -355.62506843      1761355.325     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589308      -154129.449    -0.999
   2   2s1/2  1/2  -1   3     -38.13579267       154129.987     0.999
                                                      0.539    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871440       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26868775        -8616.830    -0.333
   2   2p1/2 -1/2   1   5     -31.69166081       -45066.662     0.332
   2   2p3/2  1/2  -2   3     -31.26866111         8614.103     0.333
   2   2p1/2  1/2   1   3     -31.69168695        45069.296    -0.332
   2   2p3/2  3/2  -2   2     -31.26863447        25846.444     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289836       -21224.953    -1.000
   2   3s1/2  1/2  -1   3      -3.37260974        21224.839     1.000
                                                     -0.114     0.000

   2   3p3/2 -3/2  -2  14      -1.64075014        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065537         -994.020    -0.328
   2   3p1/2 -1/2   1   5      -1.68867543        -5183.614     0.328
   2   3p3/2  1/2  -2   3      -1.64056098          984.212     0.338
   2   3p1/2  1/2   1   3      -1.68877002         5193.451    -0.338
   2   3p3/2  3/2  -2   3      -1.64046695         2967.205     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.428
                                      (S)             0.431
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000184

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352104     -2023733.288    -0.991
   3   1s1/2  1/2  -1   2    -392.03351645      2023733.377     0.991
                                                      0.089    -0.000

   3   2s1/2 -1/2  -1   7     -42.98924333      -180156.145    -0.998
   3   2s1/2  1/2  -1   3     -42.98858631       180159.754     0.998
                                                      3.609    -0.000

   3   2p3/2 -3/2  -2   9     -35.59323246       -30275.786    -0.998
   3   2p3/2 -1/2  -2   3     -35.59305980       -10100.456    -0.332
   3   2p1/2 -1/2   1   5     -36.11318136       -53005.350     0.331
   3   2p3/2  1/2  -2   3     -35.59288726        10083.629     0.334
   3   2p1/2  1/2   1   3     -36.11335032        53021.559    -0.333
   3   2p3/2  3/2  -2   3     -35.59271483        30276.397     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93631209       -25390.824    -1.000
   3   3s1/2  1/2  -1   3      -3.93460547        25389.693     1.000
                                                     -1.131     0.000

   3   3p3/2 -3/2  -2  14      -2.01859721        -3599.909    -1.000
   3   3p3/2 -1/2  -2   4      -2.01803047        -1228.514    -0.309
   3   3p1/2 -1/2   1   5      -2.07893425        -6294.329     0.309
   3   3p3/2  1/2  -2   4      -2.01747411         1173.514     0.357
   3   3p1/2  1/2   1   4      -2.07949229         6349.590    -0.357
   3   3p3/2  3/2  -2   3      -2.01692758         3599.642     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.553
                                      (S)             2.567
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000489

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20575031     -2312159.565    -0.990
   4   1s1/2  1/2  -1   2    -430.20573657      2312159.863     0.990
                                                      0.297    -0.000

   4   2s1/2 -1/2  -1   7     -48.05190868      -209104.226    -0.998
   4   2s1/2  1/2  -1   3     -48.05012691       209114.124     0.998
                                                      9.898    -0.000

   4   2p3/2 -3/2  -2   9     -40.10635009       -35185.708    -0.998
   4   2p3/2 -1/2  -2   3     -40.10588362       -11750.606    -0.331
   4   2p1/2 -1/2   1   5     -40.73901726       -61862.207     0.330
   4   2p3/2  1/2  -2   3     -40.10541782        11707.230     0.335
   4   2p1/2  1/2   1   3     -40.73947280        61903.887    -0.334
   4   2p3/2  3/2  -2   3     -40.10495268        35187.379     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49258080       -29942.906    -1.000
   4   3s1/2  1/2  -1   3      -4.48839224        29938.647     1.000
                                                     -4.259     0.000

   4   3p3/2 -3/2  -2  14      -2.38547104        -4285.140    -1.000
   4   3p3/2 -1/2  -2   4      -2.38406442        -1497.262    -0.285
   4   3p1/2 -1/2   1   5      -2.45951554        -7493.224     0.285
   4   3p3/2  1/2  -2   4      -2.38270858         1369.107     0.379
   4   3p1/2  1/2   1   4      -2.46087751         7622.337    -0.379
   4   3p3/2  3/2  -2   3      -2.38139840         4284.180     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.909
                                      (S)             5.936
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000479

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872616      -345274.861    -0.997
   5   1s1/2  1/2  -1   2    -109.40873009       345274.871     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665621       -23349.218    -1.000
   5   2s1/2  1/2  -1   2      -6.76665864        23349.229     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757366        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757445        -1182.187    -0.333
   5   2p1/2 -1/2   1   5      -4.00992601        -6010.129     0.333
   5   2p3/2  1/2  -2   3      -3.97757524         1182.332     0.333
   5   2p1/2  1/2   1   3      -4.00992522         6009.982    -0.333
   5   2p3/2  3/2  -2   2      -3.97757602         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64567627     -1761353.900    -0.992
   6   1s1/2  1/2  -1   2    -355.64567029      1761353.927     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818759      -154128.795    -0.999
   6   2s1/2  1/2  -1   2     -38.15816891       154128.868     0.999
                                                      0.073    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083733       -25845.936    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083157        -8615.609    -0.333
   6   2p1/2 -1/2   1   5     -31.71381616       -45066.874     0.332
   6   2p3/2  1/2  -2   3     -31.29082581         8615.019     0.333
   6   2p1/2  1/2   1   3     -31.71382186        45067.453    -0.332
   6   2p3/2  3/2  -2   2     -31.29082005        25845.948     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991378       -21253.714    -1.000
   6   3s1/2  1/2  -1   3      -3.38985177        21253.760     1.000
                                                      0.046    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627318        -2973.860    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625109         -992.437    -0.332
   6   3p1/2 -1/2   1   5      -1.70447847        -5198.772     0.332
   6   3p3/2  1/2  -2   3      -1.65622902          990.148     0.334
   6   3p1/2  1/2   1   3      -1.70450044         5201.041    -0.334
   6   3p3/2  3/2  -2   3      -1.65620697         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.145
                                      (S)             0.147
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000127

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05313372     -2023733.565    -0.991
   7   1s1/2  1/2  -1   2    -392.05312999      2023733.546     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889038      -180158.854    -0.998
   7   2s1/2  1/2  -1   3     -43.00917995       180157.235     0.998
                                                     -1.619     0.000

   7   2p3/2 -3/2  -2   9     -35.61291714       -30276.119    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299241       -10088.326    -0.333
   7   2p1/2 -1/2   1   5     -36.13335654       -53016.792     0.332
   7   2p3/2  1/2  -2   3     -35.61306770        10095.667     0.332
   7   2p1/2  1/2   1   3     -36.13328287        53009.728    -0.331
   7   2p3/2  3/2  -2   3     -35.61314301        30275.845     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95176868       -25411.823    -1.000
   7   3s1/2  1/2  -1   3      -3.95251311        25412.381     1.000
                                                      0.557    -0.000

   7   3p3/2 -3/2  -2  14      -2.03303955        -3605.024    -1.000
   7   3p3/2 -1/2  -2   4      -2.03327916        -1189.975    -0.344
   7   3p1/2 -1/2   1   5      -2.09507473        -6343.882     0.343
   7   3p3/2  1/2  -2   3      -2.03352065         1213.830     0.323
   7   3p1/2  1/2   1   3      -2.09483239         6319.892    -0.323
   7   3p3/2  3/2  -2   3      -2.03376405         3605.162     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.075
                                      (S)            -1.081
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000150

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21841490     -2312162.288    -0.990
   8   1s1/2  1/2  -1   2    -430.21843271      2312161.690     0.990
                                                     -0.598     0.000

   8   2s1/2 -1/2  -1   7     -48.06110233      -209120.464    -0.998
   8   2s1/2  1/2  -1   3     -48.06477806       209099.995     0.998
                                                    -20.469     0.000

   8   2p3/2 -3/2  -2   9     -40.11618747       -35188.536    -0.998
   8   2p3/2 -1/2  -2   4     -40.11714437       -11684.549    -0.337
   8   2p1/2 -1/2   1   5     -40.75169764       -61926.213     0.336
   8   2p3/2  1/2  -2   3     -40.11810410        11773.919     0.329
   8   2p1/2  1/2   1   3     -40.75075916        61840.352    -0.328
   8   2p3/2  3/2  -2   3     -40.11906667        35185.079     0.998
                                                      0.052     0.000

   8   3s1/2 -1/2  -1  11      -4.49675175       -29947.671    -1.000
   8   3s1/2  1/2  -1   3      -4.50537017        29956.596     1.000
                                                      8.925    -0.000

   8   3p3/2 -3/2  -2  14      -2.38924184        -4286.682    -1.000
   8   3p3/2 -1/2  -2   4      -2.39183721        -1317.869    -0.425
   8   3p1/2 -1/2   1   5      -2.47180732        -7680.237     0.425
   8   3p3/2  1/2  -2   4      -2.39461399         1582.326     0.231
   8   3p1/2  1/2   1   4      -2.46901768         7413.762    -0.231
   8   3p3/2  3/2  -2   3      -2.39761645         4288.700     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.089
                                      (S)           -12.142
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000823


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321174286
                  INT       -0.0321174286     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000798028
                  INT       -0.0000798028     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019394
                  INT        0.0000019394     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280734299
                  INT       -0.0280734299     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001565597
                  INT       -0.0001565597     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000513214
                  INT       -0.0000513214     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032162981
                  INT       -0.0032162981     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017040099
                  INT       -0.0017040099     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000356931
                  INT        0.0000356931     RAT   1.0000000000
 IT   4  charge   DNS        0.0132763888
                  INT        0.0132763888     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021330381
                  INT       -0.0021330381     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025576
                  INT       -0.0000025576     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326995913
                  INT       -0.0326995913     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000818532
                  INT       -0.0000818532     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001209
                  INT       -0.0000001209     RAT   1.0000000003
 IT   6  charge   DNS       -0.0482386205
                  INT       -0.0482386205     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004145462
                  INT       -0.0004145462     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000117649
                  INT        0.0000117649     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395952388
                  INT       -0.0395952388     RAT   1.0000000000
 IT   7  spin     DNS        0.0001469908
                  INT        0.0001469908     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000369844
                  INT       -0.0000369844     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220492817
                  INT       -0.0220492817     RAT   1.0000000000
 IT   8  spin     DNS        0.0032019251
                  INT        0.0032019251     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001591185
                  INT       -0.0001591185     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000080834
 <SCF>:     TOTDOSEF    31.3332245739  TOTDOSEFX   31.3332245739

 <CHRDNS>:  TOTNOS       9.0000080834  DQ           0.0000080834
 <CHRDNS>:  TOTDOS      31.3332245739  TOTDOSX     31.3332245739


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000808 els.
 E_F CORRECTION     -0.00000026
 NEW FERMI ENERGY    0.69874506


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -0.98 s      0.00
  p    1.6249   1.5356    0.0055  -0.0006   0.00029 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0128   0.0005  -0.00085 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0028   0.0004  -0.00020  0.00000   -0.01
 sum   3.6848   2.9717    0.0216  -0.0000  -0.00076 -0.00001    -0.99 v+c   -0.99
 E_band         1.28617179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.19 s      0.43
  p    2.7376   0.6657   -0.0127  -0.0002   0.00012 -0.00002    -0.03 ns    -0.00
  d   16.9918   2.6026   -0.3234  -0.0045   0.01488 -0.00021    -0.03 cor    0.43
  f    0.3878   0.0666    0.0027   0.0003  -0.00016  0.00001   -0.00
 sum  20.2978   3.8983   -0.3333  -0.0046   0.01484 -0.00022    -1.25 v+c   -0.82
 E_band         2.21300336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0005  -0.00000  0.00000    -2.72 s      2.57
  p    2.5592   0.7313   -0.0080  -0.0006   0.00017 -0.00002    -0.01 ns    -0.01
  d   18.2124   3.5910   -0.2006  -0.0261   0.00637  0.00038     0.19 cor    2.55
  f    0.3735   0.0634    0.0027   0.0003  -0.00017  0.00001   -0.00
 sum  21.3206   4.9917   -0.2058  -0.0269   0.00638  0.00036    -2.54 v+c    0.01
 E_band         2.86278620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0008  -0.00000  0.00000    -4.70 s      5.94
  p    2.4973   0.7718   -0.0055  -0.0011   0.00018 -0.00001     0.00 ns    -0.03
  d   17.1887   4.5998    0.1400  -0.0584  -0.01499  0.00052     0.44 cor    5.91
  f    0.3599   0.0605    0.0026   0.0003  -0.00016  0.00001   -0.00
 sum  20.2211   6.0709    0.1373  -0.0600  -0.01497  0.00051    -4.26 v+c    1.64
 E_band         3.49912695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0028   0.0002  -0.00000 -0.00000     0.71 s      0.02
  p    1.5608   1.5397    0.0065  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9458   0.3653   -0.0066  -0.0008   0.00058 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00007 -0.00000    0.00
 sum   4.0961   3.0090    0.0013  -0.0010   0.00051  0.00000     0.72 v+c    0.74
 E_band         1.26770345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0026  -0.0001  -0.00000  0.00000    -0.32 s      0.15
  p    2.2122   0.7197    0.0033  -0.0007  -0.00016  0.00001     0.02 ns    -0.00
  d   12.4568   2.5913    0.1285  -0.0013  -0.00576  0.00007     0.02 cor    0.15
  f    0.3845   0.0685   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  15.2780   3.9326    0.1332  -0.0024  -0.00586  0.00008    -0.28 v+c   -0.14
 E_band         2.16564880 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0026   0.0001  -0.00000 -0.00000     0.62 s     -1.08
  p    2.1077   0.7788    0.0038  -0.0004  -0.00016  0.00001     0.01 ns     0.01
  d   17.1950   3.5856    0.2240   0.0109  -0.00667 -0.00027    -0.11 cor   -1.08
  f    0.3690   0.0654   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.8977   5.0237    0.2292   0.0102  -0.00677 -0.00027     0.52 v+c   -0.56
 E_band         2.80910781 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0025   0.0012  -0.00000 -0.00000     7.04 s    -12.14
  p    2.0900   0.8112    0.0019   0.0012  -0.00013 -0.00001    -0.02 ns     0.05
  d   21.2123   4.6074    0.1889   0.1193   0.04231 -0.00159    -1.11 cor  -12.09
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8880   6.1041    0.1923   0.1215   0.04225 -0.00160     5.91 v+c   -6.18
 E_band         3.45942891 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0079           -0.00023
 E_band         4.88608888 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971695481109137     
 <SCF>:   QEL    21.898320426087466     
 <SCF>:   QEL    22.991722035574327     
 <SCF>:   QEL    24.070917686595095     
 <SCF>:   QEL    13.009009364120393     
 <SCF>:   QEL    21.932552180665059     
 <SCF>:   QEL    23.023740822941082     
 <SCF>:   QEL    24.104106890418421     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97170  -0.02830  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107267

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  1.8891D-05     B =  1.1259D-05
     rms-error for type  2:  V =  3.8094D-06     B =  9.9446D-06
     rms-error for type  3:  V =  8.1078D-06     B =  6.9187D-05
     rms-error for type  4:  V =  1.2527D-05     B =  1.5736D-04
     rms-error for type  5:  V =  1.5682D-05     B =  2.5131D-05
     rms-error for type  6:  V =  3.8364D-06     B =  4.8377D-05
     rms-error for type  7:  V =  3.8141D-06     B =  5.7331D-05
     rms-error for type  8:  V =  3.8350D-06     B =  3.0941D-04
     iter.  61     average:  V =  1.8891D-05     B =  3.0941D-04

     execution time for last iteration        11.936 sec


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


 *******************************************************************************
  61 ERR 0.189E-04 0.309E-03 EF  0.69875 -0.00000 D  31.333 M   0.0079  -0.0002
     ETOT      -3090.30107267    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389291     2     2    core     -
          Al     1  13   2  s  1/2      -6.752294     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963067     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625066     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268673     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033515     2     2    core     -
          V      3  23   2  s  1/2     -42.988913     2     4    core     -
          V      3  23   2  p  1/2     -36.113264
          V      3  23   2  p  3/2     -35.592972     6    10    core     -
          V      3  23   3  s  1/2      -3.935459     2    12    core     -
          V      3  23   3  p  1/2      -2.079203
          V      3  23   3  p  3/2      -2.017763     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205737     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051015     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739241
          Cr     4  24   2  p  3/2     -40.105648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490487     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460148
          Cr     4  24   3  p  3/2      -2.383435     6    18    core     -

          Al     5  13   1  s  1/2    -109.408726     2     2    core     -
          Al     5  13   2  s  1/2      -6.766657     2     4    core     -
          Al     5  13   2  p  1/2      -4.009925
          Al     5  13   2  p  3/2      -3.977574     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645670     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158177     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713818
          Ti     6  22   2  p  3/2     -31.290827     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389883     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704490
          Ti     6  22   3  p  3/2      -1.656240     6    18    core     -

          V      7  23   1  s  1/2    -392.053128     2     2    core     -
          V      7  23   2  s  1/2     -43.009034     2     4    core     -
          V      7  23   2  p  1/2     -36.133318
          V      7  23   2  p  3/2     -35.613028     6    10    core     -
          V      7  23   3  s  1/2      -3.952141     2    12    core     -
          V      7  23   3  p  1/2      -2.094952
          V      7  23   3  p  3/2      -2.033402     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218418     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062938     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751223
          Cr     8  24   2  p  3/2     -40.117625     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501062     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470210
          Cr     8  24   3  p  3/2      -2.393430     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929710      -345271.874    -0.997
   1   1s1/2  1/2  -1   2    -109.38928544       345271.882     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230062       -23338.529    -1.000
   1   2s1/2  1/2  -1   3      -6.75228766        23338.525     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307429        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306920        -1181.873    -0.333
   1   2p1/2 -1/2   1   5      -3.99538978        -6005.296     0.333
   1   2p3/2  1/2  -2   3      -3.96306411         1180.940     0.334
   1   2p1/2  1/2   1   3      -3.99539486         6006.228    -0.333
   1   2p3/2  3/2  -2   3      -3.96305903         3544.220     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    -355.62506727     -1761355.316    -0.992
   2   1s1/2  1/2  -1   2    -355.62506519      1761355.323     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589101      -154129.447    -0.999
   2   2s1/2  1/2  -1   3     -38.13579142       154129.981     0.999
                                                      0.534    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871223       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26868580        -8616.819    -0.333
   2   2p1/2 -1/2   1   5     -31.69165906       -45066.671     0.332
   2   2p3/2  1/2  -2   3     -31.26865938         8614.114     0.333
   2   2p1/2  1/2   1   3     -31.69168498        45069.284    -0.332
   2   2p3/2  3/2  -2   2     -31.26863295        25846.443     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289707       -21224.951    -1.000
   2   3s1/2  1/2  -1   3      -3.37261081        21224.838     1.000
                                                     -0.113     0.000

   2   3p3/2 -3/2  -2  14      -1.64074890        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065491         -993.979    -0.328
   2   3p1/2 -1/2   1   5      -1.68867571        -5183.654     0.328
   2   3p3/2  1/2  -2   3      -1.64056128          984.251     0.338
   2   3p1/2  1/2   1   3      -1.68876954         5193.411    -0.338
   2   3p3/2  3/2  -2   3      -1.64046802         2967.205     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.425
                                      (S)             0.428
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03351764     -2023733.286    -0.991
   3   1s1/2  1/2  -1   2    -392.03351309      2023733.374     0.991
                                                      0.088    -0.000

   3   2s1/2 -1/2  -1   7     -42.98923875      -180156.156    -0.998
   3   2s1/2  1/2  -1   3     -42.98858729       180159.734     0.998
                                                      3.579    -0.000

   3   2p3/2 -3/2  -2   9     -35.59322827       -30275.788    -0.998
   3   2p3/2 -1/2  -2   3     -35.59305708       -10100.385    -0.332
   3   2p1/2 -1/2   1   5     -36.11318007       -53005.418     0.331
   3   2p3/2  1/2  -2   3     -35.59288600        10083.700     0.334
   3   2p1/2  1/2   1   3     -36.11334759        53021.489    -0.333
   3   2p3/2  3/2  -2   3     -35.59271503        30276.394     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93630498       -25390.818    -1.000
   3   3s1/2  1/2  -1   3      -3.93461283        25389.696     1.000
                                                     -1.121     0.000

   3   3p3/2 -3/2  -2  14      -2.01859028        -3599.907    -1.000
   3   3p3/2 -1/2  -2   4      -2.01802843        -1228.262    -0.309
   3   3p1/2 -1/2   1   5      -2.07893659        -6294.581     0.309
   3   3p3/2  1/2  -2   4      -2.01747678         1173.729     0.357
   3   3p1/2  1/2   1   4      -2.07948990         6349.373    -0.357
   3   3p3/2  3/2  -2   3      -2.01693480         3599.643     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.532
                                      (S)             2.546
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000485

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20574369     -2312159.563    -0.990
   4   1s1/2  1/2  -1   2    -430.20573008      2312159.857     0.990
                                                      0.294    -0.000

   4   2s1/2 -1/2  -1   7     -48.05189642      -209104.267    -0.998
   4   2s1/2  1/2  -1   3     -48.05013266       209114.064     0.998
                                                      9.798    -0.000

   4   2p3/2 -3/2  -2   9     -40.10633933       -35185.715    -0.998
   4   2p3/2 -1/2  -2   3     -40.10587758       -11750.385    -0.331
   4   2p1/2 -1/2   1   5     -40.73901581       -61862.416     0.330
   4   2p3/2  1/2  -2   3     -40.10541649        11707.448     0.335
   4   2p1/2  1/2   1   3     -40.73946675        61903.674    -0.334
   4   2p3/2  3/2  -2   3     -40.10495605        35187.369     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49255977       -29942.883    -1.000
   4   3s1/2  1/2  -1   3      -4.48841369        29938.665     1.000
                                                     -4.218     0.000

   4   3p3/2 -3/2  -2  14      -2.38545057        -4285.135    -1.000
   4   3p3/2 -1/2  -2   4      -2.38405873        -1496.509    -0.285
   4   3p1/2 -1/2   1   5      -2.45952166        -7493.980     0.285
   4   3p3/2  1/2  -2   4      -2.38271663         1369.659     0.379
   4   3p1/2  1/2   1   4      -2.46086984         7621.780    -0.379
   4   3p3/2  3/2  -2   3      -2.38141929         4284.184     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.848
                                      (S)             5.874
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000474

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872428      -345274.858    -0.997
   5   1s1/2  1/2  -1   2    -109.40872818       345274.868     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665576       -23349.219    -1.000
   5   2s1/2  1/2  -1   2      -6.76665817        23349.229     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757324        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757402        -1182.188    -0.333
   5   2p1/2 -1/2   1   5      -4.00992558        -6010.128     0.333
   5   2p3/2  1/2  -2   3      -3.97757480         1182.332     0.333
   5   2p1/2  1/2   1   3      -4.00992479         6009.983    -0.333
   5   2p3/2  3/2  -2   2      -3.97757558         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64567304     -1761353.897    -0.992
   6   1s1/2  1/2  -1   2    -355.64566711      1761353.924     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818648      -154128.790    -0.999
   6   2s1/2  1/2  -1   2     -38.15816767       154128.864     0.999
                                                      0.074    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083598       -25845.935    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083019        -8615.610    -0.333
   6   2p1/2 -1/2   1   5     -31.71381474       -45066.871     0.332
   6   2p3/2  1/2  -2   3     -31.29082441         8615.017     0.333
   6   2p1/2  1/2   1   3     -31.71382047        45067.453    -0.332
   6   2p3/2  3/2  -2   2     -31.29081862        25845.947     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991412       -21253.714    -1.000
   6   3s1/2  1/2  -1   3      -3.38985178        21253.760     1.000
                                                      0.045    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627350        -2973.861    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625131         -992.442    -0.332
   6   3p1/2 -1/2   1   5      -1.70447860        -5198.767     0.332
   6   3p3/2  1/2  -2   3      -1.65622914          990.143     0.334
   6   3p1/2  1/2   1   3      -1.70450066         5201.046    -0.334
   6   3p3/2  3/2  -2   3      -1.65620699         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.146
                                      (S)             0.147
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000127

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05313015     -2023733.562    -0.991
   7   1s1/2  1/2  -1   2    -392.05312644      2023733.543     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.00888831      -180158.852    -0.998
   7   2s1/2  1/2  -1   3     -43.00917886       180157.227     0.998
                                                     -1.624     0.000

   7   2p3/2 -3/2  -2   9     -35.61291495       -30276.119    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299047       -10088.313    -0.333
   7   2p1/2 -1/2   1   5     -36.13335484       -53016.802     0.332
   7   2p3/2  1/2  -2   3     -35.61306602        10095.679     0.332
   7   2p1/2  1/2   1   3     -36.13328092        53009.715    -0.331
   7   2p3/2  3/2  -2   3     -35.61314159        30275.843     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95176759       -25411.822    -1.000
   7   3s1/2  1/2  -1   3      -3.95251460        25412.381     1.000
                                                      0.559    -0.000

   7   3p3/2 -3/2  -2  14      -2.03303848        -3605.024    -1.000
   7   3p3/2 -1/2  -2   4      -2.03327892        -1189.935    -0.344
   7   3p1/2 -1/2   1   5      -2.09507536        -6343.922     0.343
   7   3p3/2  1/2  -2   3      -2.03352126         1213.873     0.323
   7   3p1/2  1/2   1   3      -2.09483217         6319.848    -0.322
   7   3p3/2  3/2  -2   3      -2.03376553         3605.162     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.079
                                      (S)            -1.085
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000151

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21840901     -2312162.280    -0.990
   8   1s1/2  1/2  -1   2    -430.21842664      2312161.688     0.990
                                                     -0.592     0.000

   8   2s1/2 -1/2  -1   7     -48.06111794      -209120.355    -0.998
   8   2s1/2  1/2  -1   3     -48.06475844       209100.083     0.998
                                                    -20.273     0.000

   8   2p3/2 -3/2  -2   9     -40.11619875       -35188.517    -0.998
   8   2p3/2 -1/2  -2   4     -40.11714651       -11684.971    -0.337
   8   2p1/2 -1/2   1   5     -40.75169053       -61925.803     0.336
   8   2p3/2  1/2  -2   3     -40.11809704        11773.484     0.329
   8   2p1/2  1/2   1   3     -40.75076104        61840.766    -0.328
   8   2p3/2  3/2  -2   3     -40.11905036        35185.093     0.998
                                                      0.052     0.000

   8   3s1/2 -1/2  -1  11      -4.49679409       -29947.715    -1.000
   8   3s1/2  1/2  -1   3      -4.50533003        29956.554     1.000
                                                      8.838    -0.000

   8   3p3/2 -3/2  -2  14      -2.38928290        -4286.692    -1.000
   8   3p3/2 -1/2  -2   4      -2.39185523        -1318.751    -0.424
   8   3p1/2 -1/2   1   5      -2.47179126        -7679.346     0.424
   8   3p3/2  1/2  -2   4      -2.39460572         1580.654     0.232
   8   3p1/2  1/2   1   4      -2.46902803         7415.443    -0.232
   8   3p3/2  3/2  -2   3      -2.39757741         4288.690     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -11.974
                                      (S)           -12.027
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000815


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321174816
                  INT       -0.0321174816     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000791957
                  INT       -0.0000791957     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019256
                  INT        0.0000019256     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280726243
                  INT       -0.0280726243     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001545399
                  INT       -0.0001545399     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000509062
                  INT       -0.0000509062     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032160669
                  INT       -0.0032160669     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016884825
                  INT       -0.0016884825     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000353385
                  INT        0.0000353385     RAT   1.0000000000
 IT   4  charge   DNS        0.0132769847
                  INT        0.0132769847     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021135937
                  INT       -0.0021135937     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025219
                  INT       -0.0000025219     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326995616
                  INT       -0.0326995616     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000811424
                  INT       -0.0000811424     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001211
                  INT       -0.0000001211     RAT   0.9999999994
 IT   6  charge   DNS       -0.0482385468
                  INT       -0.0482385468     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004112929
                  INT       -0.0004112929     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000116616
                  INT        0.0000116616     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395954609
                  INT       -0.0395954609     RAT   1.0000000000
 IT   7  spin     DNS        0.0001465478
                  INT        0.0001465478     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000367690
                  INT       -0.0000367690     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220505083
                  INT       -0.0220505083     RAT   1.0000000000
 IT   8  spin     DNS        0.0031705627
                  INT        0.0031705627     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001576537
                  INT       -0.0001576537     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000063185
 <SCF>:     TOTDOSEF    31.3332370986  TOTDOSEFX   31.3332370986

 <CHRDNS>:  TOTNOS       9.0000063185  DQ           0.0000063185
 <CHRDNS>:  TOTDOS      31.3332370986  TOTDOSX     31.3332370986


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000632 els.
 E_F CORRECTION     -0.00000020
 NEW FERMI ENERGY    0.69874486


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -0.97 s      0.00
  p    1.6249   1.5356    0.0054  -0.0005   0.00029 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0127   0.0005  -0.00084 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0028   0.0004  -0.00020  0.00000   -0.00
 sum   3.6848   2.9717    0.0214  -0.0000  -0.00076 -0.00001    -0.99 v+c   -0.98
 E_band         1.28617104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.18 s      0.43
  p    2.7376   0.6657   -0.0126  -0.0002   0.00012 -0.00002    -0.02 ns    -0.00
  d   16.9918   2.6026   -0.3205  -0.0045   0.01474 -0.00021    -0.03 cor    0.42
  f    0.3878   0.0666    0.0027   0.0003  -0.00016  0.00001   -0.00
 sum  20.2978   3.8983   -0.3304  -0.0045   0.01470 -0.00022    -1.24 v+c   -0.82
 E_band         2.21300334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0005  -0.00000  0.00000    -2.69 s      2.55
  p    2.5592   0.7313   -0.0079  -0.0006   0.00017 -0.00002    -0.01 ns    -0.01
  d   18.2124   3.5910   -0.1989  -0.0258   0.00632  0.00037     0.19 cor    2.53
  f    0.3735   0.0634    0.0026   0.0003  -0.00016  0.00001   -0.00
 sum  21.3205   4.9917   -0.2040  -0.0266   0.00632  0.00036    -2.52 v+c    0.01
 E_band         2.86278555 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0003  -0.0008  -0.00000  0.00000    -4.65 s      5.87
  p    2.4973   0.7718   -0.0055  -0.0011   0.00018 -0.00001     0.00 ns    -0.03
  d   17.1887   4.5998    0.1383  -0.0578  -0.01484  0.00052     0.43 cor    5.85
  f    0.3599   0.0605    0.0025   0.0003  -0.00016  0.00001   -0.00
 sum  20.2211   6.0709    0.1356  -0.0594  -0.01481  0.00051    -4.22 v+c    1.63
 E_band         3.49912756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0027   0.0002  -0.00000 -0.00000     0.70 s      0.02
  p    1.5608   1.5397    0.0064  -0.0001  -0.00013  0.00001     0.00 ns    -0.00
  d    1.9457   0.3653   -0.0066  -0.0008   0.00057 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   4.0961   3.0090    0.0012  -0.0010   0.00050  0.00000     0.71 v+c    0.73
 E_band         1.26770287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0026  -0.0001  -0.00000  0.00000    -0.32 s      0.15
  p    2.2121   0.7197    0.0032  -0.0007  -0.00016  0.00001     0.01 ns    -0.00
  d   12.4568   2.5913    0.1273  -0.0013  -0.00571  0.00007     0.02 cor    0.15
  f    0.3845   0.0685   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  15.2779   3.9326    0.1319  -0.0024  -0.00580  0.00008    -0.28 v+c   -0.14
 E_band         2.16564815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0026   0.0001  -0.00000 -0.00000     0.62 s     -1.08
  p    2.1077   0.7788    0.0038  -0.0004  -0.00016  0.00001     0.01 ns     0.01
  d   17.1949   3.5856    0.2220   0.0109  -0.00659 -0.00027    -0.11 cor   -1.08
  f    0.3690   0.0654   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.8976   5.0237    0.2272   0.0102  -0.00669 -0.00027     0.52 v+c   -0.56
 E_band         2.80910640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0025   0.0012  -0.00000 -0.00000     6.97 s    -12.03
  p    2.0900   0.8112    0.0019   0.0012  -0.00012 -0.00001    -0.02 ns     0.05
  d   21.2127   4.6074    0.1872   0.1182   0.04190 -0.00157    -1.10 cor  -11.97
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8884   6.1041    0.1906   0.1203   0.04184 -0.00158     5.85 v+c   -6.12
 E_band         3.45943165 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0079           -0.00023
 E_band         4.88608854 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971694829445333     
 <SCF>:   QEL    21.898320688000691     
 <SCF>:   QEL    22.991722307600078     
 <SCF>:   QEL    24.070918469128927     
 <SCF>:   QEL    13.009009012616753     
 <SCF>:   QEL    21.932552168259559     
 <SCF>:   QEL    23.023740221065161     
 <SCF>:   QEL    24.104107626857004     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107269

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  1.3461D-05     B =  1.0950D-05
     rms-error for type  2:  V =  2.5738D-06     B =  1.0648D-05
     rms-error for type  3:  V =  5.4681D-06     B =  6.9918D-05
     rms-error for type  4:  V =  7.8730D-06     B =  1.4931D-04
     rms-error for type  5:  V =  8.6583D-06     B =  2.4639D-05
     rms-error for type  6:  V =  1.9157D-06     B =  5.0408D-05
     rms-error for type  7:  V =  2.0472D-06     B =  6.7061D-05
     rms-error for type  8:  V =  2.2867D-06     B =  3.1020D-04
     iter.  62     average:  V =  1.3461D-05     B =  3.1020D-04

     execution time for last iteration        11.943 sec


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


 *******************************************************************************
  62 ERR 0.135E-04 0.310E-03 EF  0.69874 -0.00000 D  31.333 M   0.0079  -0.0002
     ETOT      -3090.30107269    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389291     2     2    core     -
          Al     1  13   2  s  1/2      -6.752293     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963066     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625076     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135845     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691676
          Ti     2  22   2  p  3/2     -31.268677     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033523     2     2    core     -
          V      3  23   2  s  1/2     -42.988916     2     4    core     -
          V      3  23   2  p  1/2     -36.113267
          V      3  23   2  p  3/2     -35.592975     6    10    core     -
          V      3  23   3  s  1/2      -3.935459     2    12    core     -
          V      3  23   3  p  1/2      -2.079203
          V      3  23   3  p  3/2      -2.017762     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205750     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739246
          Cr     4  24   2  p  3/2     -40.105653     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490487     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460149
          Cr     4  24   3  p  3/2      -2.383435     6    18    core     -

          Al     5  13   1  s  1/2    -109.408726     2     2    core     -
          Al     5  13   2  s  1/2      -6.766657     2     4    core     -
          Al     5  13   2  p  1/2      -4.009925
          Al     5  13   2  p  3/2      -3.977574     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645675     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158179     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713820
          Ti     6  22   2  p  3/2     -31.290829     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389883     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704490
          Ti     6  22   3  p  3/2      -1.656240     6    18    core     -

          V      7  23   1  s  1/2    -392.053134     2     2    core     -
          V      7  23   2  s  1/2     -43.009035     2     4    core     -
          V      7  23   2  p  1/2     -36.133320
          V      7  23   2  p  3/2     -35.613030     6    10    core     -
          V      7  23   3  s  1/2      -3.952141     2    12    core     -
          V      7  23   3  p  1/2      -2.094952
          V      7  23   3  p  3/2      -2.033402     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218431     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062944     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751229
          Cr     8  24   2  p  3/2     -40.117631     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501063     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470211
          Cr     8  24   3  p  3/2      -2.393431     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929655      -345271.874    -0.997
   1   1s1/2  1/2  -1   2    -109.38928508       345271.882     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229970       -23338.530    -1.000
   1   2s1/2  1/2  -1   3      -6.75228695        23338.526     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307341        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306840        -1181.866    -0.333
   1   2p1/2 -1/2   1   5      -3.99538906        -6005.304     0.333
   1   2p3/2  1/2  -2   3      -3.96306340         1180.948     0.334
   1   2p1/2  1/2   1   3      -3.99539407         6006.221    -0.333
   1   2p3/2  3/2  -2   3      -3.96305840         3544.220     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    -355.62507671     -1761355.324    -0.992
   2   1s1/2  1/2  -1   2    -355.62507466      1761355.330     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589428      -154129.460    -0.999
   2   2s1/2  1/2  -1   3     -38.13579553       154129.990     0.999
                                                      0.530    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871623       -25846.355    -0.998
   2   2p3/2 -1/2  -2   3     -31.26869003        -8616.808    -0.333
   2   2p1/2 -1/2   1   5     -31.69166356       -45066.687     0.332
   2   2p3/2  1/2  -2   3     -31.26866383         8614.126     0.333
   2   2p1/2  1/2   1   3     -31.69168925        45069.277    -0.332
   2   2p3/2  3/2  -2   2     -31.26863763        25846.445     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289582       -21224.955    -1.000
   2   3s1/2  1/2  -1   3      -3.37261194        21224.843     1.000
                                                     -0.112     0.000

   2   3p3/2 -3/2  -2  14      -1.64074762        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065441         -993.938    -0.328
   2   3p1/2 -1/2   1   5      -1.68867599        -5183.697     0.328
   2   3p3/2  1/2  -2   3      -1.64056155          984.291     0.338
   2   3p1/2  1/2   1   3      -1.68876904         5193.372    -0.338
   2   3p3/2  3/2  -2   3      -1.64046906         2967.206     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.421
                                      (S)             0.425
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000182

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352542     -2023733.293    -0.991
   3   1s1/2  1/2  -1   2    -392.03352093      2023733.381     0.991
                                                      0.087    -0.000

   3   2s1/2 -1/2  -1   7     -42.98923857      -180156.181    -0.998
   3   2s1/2  1/2  -1   3     -42.98859288       180159.728     0.998
                                                      3.547    -0.000

   3   2p3/2 -3/2  -2   9     -35.59322928       -30275.793    -0.998
   3   2p3/2 -1/2  -2   3     -35.59305961       -10100.311    -0.332
   3   2p1/2 -1/2   1   5     -36.11318414       -53005.493     0.331
   3   2p3/2  1/2  -2   3     -35.59289005        10083.775     0.334
   3   2p1/2  1/2   1   3     -36.11335018        53021.421    -0.333
   3   2p3/2  3/2  -2   3     -35.59272059        30276.393     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93629741       -25390.815    -1.000
   3   3s1/2  1/2  -1   3      -3.93462024        25389.703     1.000
                                                     -1.112     0.000

   3   3p3/2 -3/2  -2  14      -2.01858288        -3599.906    -1.000
   3   3p3/2 -1/2  -2   4      -2.01802609        -1228.002    -0.309
   3   3p1/2 -1/2   1   5      -2.07893880        -6294.844     0.309
   3   3p3/2  1/2  -2   4      -2.01747933         1173.952     0.357
   3   3p1/2  1/2   1   4      -2.07948721         6349.150    -0.356
   3   3p3/2  3/2  -2   3      -2.01694207         3599.644     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.509
                                      (S)             2.523
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000481

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20575652     -2312159.577    -0.990
   4   1s1/2  1/2  -1   2    -430.20574305      2312159.869     0.990
                                                      0.291    -0.000

   4   2s1/2 -1/2  -1   7     -48.05189150      -209104.335    -0.998
   4   2s1/2  1/2  -1   3     -48.05014647       209114.029     0.998
                                                      9.694    -0.000

   4   2p3/2 -3/2  -2   9     -40.10633738       -35185.727    -0.998
   4   2p3/2 -1/2  -2   3     -40.10588054       -11750.157    -0.331
   4   2p1/2 -1/2   1   5     -40.73902367       -61862.643     0.330
   4   2p3/2  1/2  -2   3     -40.10542435        11707.675     0.335
   4   2p1/2  1/2   1   3     -40.73946982        61903.463    -0.333
   4   2p3/2  3/2  -2   3     -40.10496879        35187.364     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49253768       -29942.865    -1.000
   4   3s1/2  1/2  -1   3      -4.48843588        29938.690     1.000
                                                     -4.175     0.000

   4   3p3/2 -3/2  -2  14      -2.38542908        -4285.131    -1.000
   4   3p3/2 -1/2  -2   4      -2.38405265        -1495.726    -0.286
   4   3p1/2 -1/2   1   5      -2.45952794        -7494.770     0.286
   4   3p3/2  1/2  -2   4      -2.38272487         1370.236     0.378
   4   3p1/2  1/2   1   4      -2.46086173         7621.200    -0.378
   4   3p3/2  3/2  -2   3      -2.38144093         4284.189     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.784
                                      (S)             5.810
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872369      -345274.857    -0.997
   5   1s1/2  1/2  -1   2    -109.40872760       345274.867     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665576       -23349.219    -1.000
   5   2s1/2  1/2  -1   2      -6.76665820        23349.229     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757322        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757402        -1182.187    -0.333
   5   2p1/2 -1/2   1   5      -4.00992559        -6010.130     0.333
   5   2p3/2  1/2  -2   3      -3.97757481         1182.333     0.333
   5   2p1/2  1/2   1   3      -4.00992479         6009.981    -0.333
   5   2p3/2  3/2  -2   2      -3.97757561         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64567842     -1761353.902    -0.992
   6   1s1/2  1/2  -1   2    -355.64567253      1761353.929     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818770      -154128.798    -0.999
   6   2s1/2  1/2  -1   2     -38.15816967       154128.868     0.999
                                                      0.070    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083768       -25845.937    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083210        -8615.600    -0.333
   6   2p1/2 -1/2   1   5     -31.71381688       -45066.885     0.332
   6   2p3/2  1/2  -2   3     -31.29082653         8615.028     0.333
   6   2p1/2  1/2   1   3     -31.71382240        45067.445    -0.332
   6   2p3/2  3/2  -2   2     -31.29082095        25845.948     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991292       -21253.715    -1.000
   6   3s1/2  1/2  -1   3      -3.38985298        21253.761     1.000
                                                      0.045    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627229        -2973.861    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625092         -992.400    -0.332
   6   3p1/2 -1/2   1   5      -1.70447901        -5198.809     0.332
   6   3p3/2  1/2  -2   3      -1.65622956          990.185     0.334
   6   3p1/2  1/2   1   3      -1.70450027         5201.004    -0.334
   6   3p3/2  3/2  -2   3      -1.65620821         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.142
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05313553     -2023733.568    -0.991
   7   1s1/2  1/2  -1   2    -392.05313186      2023733.548     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889174      -180158.848    -0.998
   7   2s1/2  1/2  -1   3     -43.00917837       180157.245     0.998
                                                     -1.602     0.000

   7   2p3/2 -3/2  -2   9     -35.61291838       -30276.119    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299289       -10088.363    -0.333
   7   2p1/2 -1/2   1   5     -36.13335628       -53016.757     0.332
   7   2p3/2  1/2  -2   3     -35.61306741        10095.630     0.332
   7   2p1/2  1/2   1   3     -36.13328335        53009.765    -0.331
   7   2p3/2  3/2  -2   3     -35.61314196        30275.847     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95177265       -25411.826    -1.000
   7   3s1/2  1/2  -1   3      -3.95250959        25412.377     1.000
                                                      0.552    -0.000

   7   3p3/2 -3/2  -2  14      -2.03304343        -3605.025    -1.000
   7   3p3/2 -1/2  -2   4      -2.03328066        -1190.090    -0.344
   7   3p1/2 -1/2   1   5      -2.09507372        -6343.766     0.343
   7   3p3/2  1/2  -2   3      -2.03351972         1213.706     0.323
   7   3p1/2  1/2   1   3      -2.09483381         6320.016    -0.323
   7   3p3/2  3/2  -2   3      -2.03376067         3605.161     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.065
                                      (S)            -1.070
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000149

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21842250     -2312162.288    -0.990
   8   1s1/2  1/2  -1   2    -430.21843992      2312161.703     0.990
                                                     -0.585     0.000

   8   2s1/2 -1/2  -1   7     -48.06114467      -209120.252    -0.998
   8   2s1/2  1/2  -1   3     -48.06474275       209100.216     0.998
                                                    -20.036     0.000

   8   2p3/2 -3/2  -2   9     -40.11622176       -35188.500    -0.998
   8   2p3/2 -1/2  -2   4     -40.11715851       -11685.481    -0.337
   8   2p1/2 -1/2   1   5     -40.75169152       -61925.321     0.335
   8   2p3/2  1/2  -2   3     -40.11809796        11772.963     0.329
   8   2p1/2  1/2   1   3     -40.75077286        61841.274    -0.328
   8   2p3/2  3/2  -2   3     -40.11904014        35185.117     0.998
                                                      0.051     0.000

   8   3s1/2 -1/2  -1  11      -4.49684484       -29947.774    -1.000
   8   3s1/2  1/2  -1   3      -4.50528154        29956.507     1.000
                                                      8.733    -0.000

   8   3p3/2 -3/2  -2  14      -2.38933215        -4286.705    -1.000
   8   3p3/2 -1/2  -2   4      -2.39187672        -1319.816    -0.423
   8   3p1/2 -1/2   1   5      -2.47177185        -7678.270     0.423
   8   3p3/2  1/2  -2   4      -2.39459558         1578.649     0.233
   8   3p1/2  1/2   1   4      -2.46904040         7417.463    -0.233
   8   3p3/2  3/2  -2   3      -2.39753029         4288.680     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -11.837
                                      (S)           -11.888
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000806


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321175209
                  INT       -0.0321175209     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000782626
                  INT       -0.0000782626     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000019024
                  INT        0.0000019024     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280718368
                  INT       -0.0280718368     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001528515
                  INT       -0.0001528515     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000502910
                  INT       -0.0000502910     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032158617
                  INT       -0.0032158617     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016700510
                  INT       -0.0016700510     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000350061
                  INT        0.0000350061     RAT   1.0000000000
 IT   4  charge   DNS        0.0132776566
                  INT        0.0132776566     RAT   1.0000000000
 IT   4  spin     DNS       -0.0020897016
                  INT       -0.0020897016     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000024732
                  INT       -0.0000024732     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326995186
                  INT       -0.0326995186     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000802058
                  INT       -0.0000802058     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001213
                  INT       -0.0000001213     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482384488
                  INT       -0.0482384488     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004064465
                  INT       -0.0004064465     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000115435
                  INT        0.0000115435     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395957242
                  INT       -0.0395957242     RAT   1.0000000000
 IT   7  spin     DNS        0.0001449812
                  INT        0.0001449812     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000363119
                  INT       -0.0000363119     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220518865
                  INT       -0.0220518865     RAT   1.0000000000
 IT   8  spin     DNS        0.0031349286
                  INT        0.0031349286     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001558428
                  INT       -0.0001558428     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986687
 <SCF>:     TOTDOSEF    31.3332758424  TOTDOSEFX   31.3332758424

 <CHRDNS>:  TOTNOS       8.9999986687  DQ          -0.0000013313
 <CHRDNS>:  TOTDOS      31.3332758424  TOTDOSX     31.3332758424


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000133 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69874490


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -0.96 s      0.00
  p    1.6249   1.5356    0.0054  -0.0005   0.00028 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0126   0.0005  -0.00083 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0027   0.0004  -0.00020  0.00000   -0.00
 sum   3.6848   2.9717    0.0212  -0.0000  -0.00075 -0.00001    -0.97 v+c   -0.97
 E_band         1.28617065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.17 s      0.42
  p    2.7376   0.6657   -0.0124  -0.0002   0.00012 -0.00002    -0.02 ns    -0.00
  d   16.9917   2.6026   -0.3168  -0.0044   0.01457 -0.00021    -0.03 cor    0.42
  f    0.3878   0.0666    0.0027   0.0003  -0.00016  0.00001   -0.00
 sum  20.2977   3.8983   -0.3266  -0.0045   0.01453 -0.00022    -1.23 v+c   -0.81
 E_band         2.21300377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0005  -0.00000  0.00000    -2.67 s      2.52
  p    2.5592   0.7313   -0.0078  -0.0006   0.00017 -0.00002    -0.01 ns    -0.01
  d   18.2123   3.5910   -0.1965  -0.0256   0.00623  0.00037     0.19 cor    2.51
  f    0.3735   0.0634    0.0026   0.0003  -0.00016  0.00001   -0.00
 sum  21.3204   4.9917   -0.2016  -0.0264   0.00624  0.00036    -2.49 v+c    0.02
 E_band         2.86278534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0008  -0.00000  0.00000    -4.60 s      5.81
  p    2.4973   0.7718   -0.0054  -0.0011   0.00018 -0.00001     0.00 ns    -0.03
  d   17.1888   4.5998    0.1368  -0.0572  -0.01468  0.00051     0.43 cor    5.78
  f    0.3599   0.0605    0.0025   0.0003  -0.00016  0.00001   -0.00
 sum  20.2212   6.0709    0.1341  -0.0588  -0.01466  0.00050    -4.17 v+c    1.61
 E_band         3.49912922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0027   0.0002  -0.00000 -0.00000     0.69 s      0.02
  p    1.5608   1.5397    0.0064  -0.0001  -0.00013  0.00001     0.00 ns    -0.00
  d    1.9457   0.3653   -0.0065  -0.0008   0.00057 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   4.0961   3.0090    0.0013  -0.0010   0.00050  0.00000     0.71 v+c    0.73
 E_band         1.26770328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0025  -0.0001  -0.00000  0.00000    -0.31 s      0.14
  p    2.2121   0.7197    0.0032  -0.0007  -0.00016  0.00001     0.01 ns    -0.00
  d   12.4567   2.5913    0.1259  -0.0013  -0.00564  0.00007     0.02 cor    0.14
  f    0.3845   0.0685   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  15.2778   3.9326    0.1305  -0.0023  -0.00574  0.00008    -0.28 v+c   -0.14
 E_band         2.16564830 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0025   0.0001  -0.00000 -0.00000     0.61 s     -1.07
  p    2.1077   0.7788    0.0038  -0.0004  -0.00016  0.00001     0.01 ns     0.01
  d   17.1948   3.5856    0.2196   0.0107  -0.00652 -0.00027    -0.11 cor   -1.06
  f    0.3690   0.0654   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.8975   5.0237    0.2247   0.0101  -0.00662 -0.00026     0.51 v+c   -0.55
 E_band         2.80910637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0025   0.0012  -0.00000 -0.00000     6.89 s    -11.89
  p    2.0900   0.8112    0.0019   0.0012  -0.00012 -0.00001    -0.02 ns     0.05
  d   21.2132   4.6074    0.1852   0.1168   0.04142 -0.00156    -1.09 cor  -11.84
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8889   6.1041    0.1885   0.1190   0.04136 -0.00156     5.79 v+c   -6.05
 E_band         3.45943655 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3333   9.0000             0.0078           -0.00023
 E_band         4.88609006 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971693101698268     
 <SCF>:   QEL    21.898320130215559     
 <SCF>:   QEL    22.991721810253946     
 <SCF>:   QEL    24.070919683887119     
 <SCF>:   QEL    13.009009728433616     
 <SCF>:   QEL    21.932552051442954     
 <SCF>:   QEL    23.023740563045397     
 <SCF>:   QEL    24.104109413121762     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107269

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  3.6592D-06     B =  1.0610D-05
     rms-error for type  2:  V =  8.6047D-06     B =  1.2980D-05
     rms-error for type  3:  V =  5.5507D-06     B =  7.4576D-05
     rms-error for type  4:  V =  1.3999D-05     B =  1.4424D-04
     rms-error for type  5:  V =  1.0536D-06     B =  2.3246D-05
     rms-error for type  6:  V =  5.9910D-06     B =  4.6395D-05
     rms-error for type  7:  V =  1.2674D-06     B =  6.3727D-05
     rms-error for type  8:  V =  6.8218D-06     B =  3.0932D-04
     iter.  63     average:  V =  1.3999D-05     B =  3.0932D-04

     execution time for last iteration        11.939 sec


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


 *******************************************************************************
  63 ERR 0.140E-04 0.309E-03 EF  0.69874  0.00000 D  31.333 M   0.0078  -0.0002
     ETOT      -3090.30107269    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389288     2     2    core     -
          Al     1  13   2  s  1/2      -6.752293     2     4    core     -
          Al     1  13   2  p  1/2      -3.995391
          Al     1  13   2  p  3/2      -3.963065     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625088     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135850     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691682
          Ti     2  22   2  p  3/2     -31.268682     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033532     2     2    core     -
          V      3  23   2  s  1/2     -42.988918     2     4    core     -
          V      3  23   2  p  1/2     -36.113270
          V      3  23   2  p  3/2     -35.592978     6    10    core     -
          V      3  23   3  s  1/2      -3.935459     2    12    core     -
          V      3  23   3  p  1/2      -2.079204
          V      3  23   3  p  3/2      -2.017763     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205761     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051021     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739249
          Cr     4  24   2  p  3/2     -40.105656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490488     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460149
          Cr     4  24   3  p  3/2      -2.383436     6    18    core     -

          Al     5  13   1  s  1/2    -109.408721     2     2    core     -
          Al     5  13   2  s  1/2      -6.766656     2     4    core     -
          Al     5  13   2  p  1/2      -4.009924
          Al     5  13   2  p  3/2      -3.977573     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645679     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158180     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713821
          Ti     6  22   2  p  3/2     -31.290831     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389883     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704490
          Ti     6  22   3  p  3/2      -1.656241     6    18    core     -

          V      7  23   1  s  1/2    -392.053136     2     2    core     -
          V      7  23   2  s  1/2     -43.009035     2     4    core     -
          V      7  23   2  p  1/2     -36.133320
          V      7  23   2  p  3/2     -35.613030     6    10    core     -
          V      7  23   3  s  1/2      -3.952142     2    12    core     -
          V      7  23   3  p  1/2      -2.094952
          V      7  23   3  p  3/2      -2.033403     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218444     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062950     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751237
          Cr     8  24   2  p  3/2     -40.117638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501068     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470215
          Cr     8  24   3  p  3/2      -2.393435     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929341      -345271.869    -0.997
   1   1s1/2  1/2  -1   2    -109.38928246       345271.876     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229876       -23338.531    -1.000
   1   2s1/2  1/2  -1   3      -6.75228660        23338.527     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307253        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306776        -1181.844    -0.333
   1   2p1/2 -1/2   1   5      -3.99538865        -6005.326     0.333
   1   2p3/2  1/2  -2   3      -3.96306299         1180.970     0.334
   1   2p1/2  1/2   1   3      -3.99539342         6006.200    -0.333
   1   2p3/2  3/2  -2   3      -3.96305822         3544.220     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    -355.62508884     -1761355.333    -0.992
   2   1s1/2  1/2  -1   2    -355.62508689      1761355.339     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589730      -154129.481    -0.999
   2   2s1/2  1/2  -1   3     -38.13580181       154129.994     0.999
                                                      0.513    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872042       -25846.359    -0.998
   2   2p3/2 -1/2  -2   3     -31.26869509        -8616.765    -0.333
   2   2p1/2 -1/2   1   5     -31.69166954       -45066.735     0.332
   2   2p3/2  1/2  -2   3     -31.26866976         8614.171     0.333
   2   2p1/2  1/2   1   3     -31.69169438        45069.240    -0.332
   2   2p3/2  3/2  -2   2     -31.26864443        25846.447     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289128       -21224.960    -1.000
   2   3s1/2  1/2  -1   3      -3.37261667        21224.852     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.64074305        -2967.238    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065288         -993.779    -0.328
   2   3p1/2 -1/2   1   5      -1.68867747        -5183.859     0.328
   2   3p3/2  1/2  -2   3      -1.64056305          984.446     0.338
   2   3p1/2  1/2   1   3      -1.68876749         5193.220    -0.338
   2   3p3/2  3/2  -2   3      -1.64047355         2967.208     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:  0.00000176

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353378     -2023733.303    -0.991
   3   1s1/2  1/2  -1   2    -392.03352947      2023733.387     0.991
                                                      0.084    -0.000

   3   2s1/2 -1/2  -1   7     -42.98922993      -180156.251    -0.998
   3   2s1/2  1/2  -1   3     -42.98860618       180159.677     0.998
                                                      3.427    -0.000

   3   2p3/2 -3/2  -2   9     -35.59322363       -30275.806    -0.998
   3   2p3/2 -1/2  -2   3     -35.59305974       -10100.030    -0.332
   3   2p1/2 -1/2   1   5     -36.11319000       -53005.769     0.331
   3   2p3/2  1/2  -2   3     -35.59289594        10084.056     0.334
   3   2p1/2  1/2   1   3     -36.11335040        53021.156    -0.333
   3   2p3/2  3/2  -2   3     -35.59273224        30276.386     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93626938       -25390.798    -1.000
   3   3s1/2  1/2  -1   3      -3.93464923        25389.724     1.000
                                                     -1.075     0.000

   3   3p3/2 -3/2  -2  14      -2.01855548        -3599.902    -1.000
   3   3p3/2 -1/2  -2   4      -2.01801795        -1227.012    -0.310
   3   3p1/2 -1/2   1   5      -2.07894797        -6295.838     0.310
   3   3p3/2  1/2  -2   4      -2.01748977         1174.801     0.356
   3   3p1/2  1/2   1   4      -2.07947775         6348.297    -0.356
   3   3p3/2  3/2  -2   3      -2.01697047         3599.649     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.424
                                      (S)             2.437
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000464

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576705     -2312159.598    -0.990
   4   1s1/2  1/2  -1   2    -430.20575409      2312159.878     0.990
                                                      0.280    -0.000

   4   2s1/2 -1/2  -1   7     -48.05185842      -209104.542    -0.998
   4   2s1/2  1/2  -1   3     -48.05018421       209113.843     0.998
                                                      9.301    -0.000

   4   2p3/2 -3/2  -2   9     -40.10631277       -35185.764    -0.998
   4   2p3/2 -1/2  -2   3     -40.10587449       -11749.291    -0.331
   4   2p1/2 -1/2   1   5     -40.73903589       -61863.482     0.330
   4   2p3/2  1/2  -2   3     -40.10543681        11708.533     0.334
   4   2p1/2  1/2   1   3     -40.73946393        61902.646    -0.333
   4   2p3/2  3/2  -2   3     -40.10499971        35187.334     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49245493       -29942.788    -1.000
   4   3s1/2  1/2  -1   3      -4.48852026        29938.775     1.000
                                                     -4.013     0.000

   4   3p3/2 -3/2  -2  14      -2.38534853        -4285.113    -1.000
   4   3p3/2 -1/2  -2   4      -2.38403013        -1492.781    -0.288
   4   3p1/2 -1/2   1   5      -2.45955220        -7497.734     0.288
   4   3p3/2  1/2  -2   4      -2.38275640         1372.422     0.376
   4   3p1/2  1/2   1   4      -2.46083171         7618.997    -0.376
   4   3p3/2  3/2  -2   3      -2.38152310         4284.208     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.543
                                      (S)             5.568
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000449

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40871884      -345274.850    -0.997
   5   1s1/2  1/2  -1   2    -109.40872267       345274.859     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665471       -23349.220    -1.000
   5   2s1/2  1/2  -1   2      -6.76665713        23349.230     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757218        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757298        -1182.186    -0.333
   5   2p1/2 -1/2   1   5      -4.00992456        -6010.130     0.333
   5   2p3/2  1/2  -2   3      -3.97757378         1182.333     0.333
   5   2p1/2  1/2   1   3      -4.00992375         6009.981    -0.333
   5   2p3/2  3/2  -2   2      -3.97757458         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568210     -1761353.905    -0.992
   6   1s1/2  1/2  -1   2    -355.64567641      1761353.931     0.992
                                                      0.026    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818824      -154128.803    -0.999
   6   2s1/2  1/2  -1   2     -38.15817109       154128.869     0.999
                                                      0.066    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083857       -25845.938    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083325        -8615.587    -0.333
   6   2p1/2 -1/2   1   5     -31.71381831       -45066.899     0.332
   6   2p3/2  1/2  -2   3     -31.29082794         8615.042     0.333
   6   2p1/2  1/2   1   3     -31.71382358        45067.434    -0.332
   6   2p3/2  3/2  -2   2     -31.29082262        25845.949     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991204       -21253.718    -1.000
   6   3s1/2  1/2  -1   3      -3.38985494        21253.762     1.000
                                                      0.044    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627132        -2973.861    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625094         -992.348    -0.332
   6   3p1/2 -1/2   1   5      -1.70448003        -5198.861     0.332
   6   3p3/2  1/2  -2   3      -1.65623057          990.236     0.334
   6   3p1/2  1/2   1   3      -1.70450030         5200.954    -0.334
   6   3p3/2  3/2  -2   3      -1.65621022         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.135
                                      (S)             0.136
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000119

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05313796     -2023733.571    -0.991
   7   1s1/2  1/2  -1   2    -392.05313439      2023733.552     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889325      -180158.839    -0.998
   7   2s1/2  1/2  -1   3     -43.00917597       180157.258     0.998
                                                     -1.580     0.000

   7   2p3/2 -3/2  -2   9     -35.61291975       -30276.118    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299325       -10088.412    -0.333
   7   2p1/2 -1/2   1   5     -36.13335566       -53016.711     0.332
   7   2p3/2  1/2  -2   3     -35.61306676        10095.581     0.332
   7   2p1/2  1/2   1   3     -36.13328372        53009.814    -0.331
   7   2p3/2  3/2  -2   3     -35.61314030        30275.849     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95177813       -25411.829    -1.000
   7   3s1/2  1/2  -1   3      -3.95250519        25412.372     1.000
                                                      0.544    -0.000

   7   3p3/2 -3/2  -2  14      -2.03304881        -3605.025    -1.000
   7   3p3/2 -1/2  -2   4      -2.03328290        -1190.242    -0.343
   7   3p1/2 -1/2   1   5      -2.09507267        -6343.612     0.343
   7   3p3/2  1/2  -2   3      -2.03351878         1213.543     0.323
   7   3p1/2  1/2   1   3      -2.09483596         6320.179    -0.323
   7   3p3/2  3/2  -2   3      -2.03375650         3605.159     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.051
                                      (S)            -1.056
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21843579     -2312162.288    -0.990
   8   1s1/2  1/2  -1   2    -430.21845247      2312161.727     0.990
                                                     -0.561     0.000

   8   2s1/2 -1/2  -1   7     -48.06122511      -209119.848    -0.998
   8   2s1/2  1/2  -1   3     -48.06467591       209100.633     0.998
                                                    -19.216     0.000

   8   2p3/2 -3/2  -2   9     -40.11628682       -35188.433    -0.998
   8   2p3/2 -1/2  -2   4     -40.11718532       -11687.250    -0.336
   8   2p1/2 -1/2   1   5     -40.75167991       -61923.627     0.335
   8   2p3/2  1/2  -2   3     -40.11808631        11771.150     0.329
   8   2p1/2  1/2   1   3     -40.75079886        61843.021    -0.328
   8   2p3/2  3/2  -2   3     -40.11898982        35185.188     0.998
                                                      0.049     0.000

   8   3s1/2 -1/2  -1  11      -4.49702179       -29947.970    -1.000
   8   3s1/2  1/2  -1   3      -4.50511368        29956.340     1.000
                                                      8.370    -0.000

   8   3p3/2 -3/2  -2  14      -2.38950378        -4286.749    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195151        -1323.557    -0.420
   8   3p1/2 -1/2   1   5      -2.47170525        -7674.495     0.419
   8   3p3/2  1/2  -2   4      -2.39456037         1571.727     0.238
   8   3p1/2  1/2   1   4      -2.46908432         7424.432    -0.237
   8   3p3/2  3/2  -2   3      -2.39736706         4288.642     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -11.358
                                      (S)           -11.407
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000774


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321178908
                  INT       -0.0321178908     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000753998
                  INT       -0.0000753998     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018344
                  INT        0.0000018344     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280678572
                  INT       -0.0280678572     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001456257
                  INT       -0.0001456257     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000483705
                  INT       -0.0000483705     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032146830
                  INT       -0.0032146830     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016054709
                  INT       -0.0016054709     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000336680
                  INT        0.0000336680     RAT   1.0000000000
 IT   4  charge   DNS        0.0132795115
                  INT        0.0132795115     RAT   1.0000000000
 IT   4  spin     DNS       -0.0020075469
                  INT       -0.0020075469     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000023183
                  INT       -0.0000023183     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326994716
                  INT       -0.0326994716     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000771065
                  INT       -0.0000771065     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001220
                  INT       -0.0000001220     RAT   0.9999999998
 IT   6  charge   DNS       -0.0482382665
                  INT       -0.0482382665     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003913670
                  INT       -0.0003913670     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000111190
                  INT        0.0000111190     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395969693
                  INT       -0.0395969693     RAT   1.0000000000
 IT   7  spin     DNS        0.0001415283
                  INT        0.0001415283     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000351039
                  INT       -0.0000351039     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220572091
                  INT       -0.0220572091     RAT   1.0000000000
 IT   8  spin     DNS        0.0030070428
                  INT        0.0030070428     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001496381
                  INT       -0.0001496381     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000138261
 <SCF>:     TOTDOSEF    31.3330415567  TOTDOSEFX   31.3330415567

 <CHRDNS>:  TOTNOS       9.0000138261  DQ           0.0000138261
 <CHRDNS>:  TOTDOS      31.3330415567  TOTDOSX     31.3330415567


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001383 els.
 E_F CORRECTION     -0.00000044
 NEW FERMI ENERGY    0.69874446


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -0.93 s      0.00
  p    1.6248   1.5356    0.0051  -0.0005   0.00027 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0121   0.0005  -0.00080 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0026   0.0003  -0.00019  0.00000   -0.00
 sum   3.6848   2.9717    0.0203  -0.0000  -0.00072 -0.00001    -0.94 v+c   -0.93
 E_band         1.28616852 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.13 s      0.41
  p    2.7376   0.6657   -0.0120  -0.0002   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.9913   2.6026   -0.3046  -0.0043   0.01400 -0.00020    -0.03 cor    0.41
  f    0.3878   0.0666    0.0026   0.0003  -0.00015  0.00001   -0.00
 sum  20.2972   3.8983   -0.3140  -0.0043   0.01396 -0.00021    -1.18 v+c   -0.78
 E_band         2.21300330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0005  -0.00000  0.00000    -2.57 s      2.44
  p    2.5591   0.7313   -0.0076  -0.0006   0.00016 -0.00002    -0.01 ns    -0.01
  d   18.2117   3.5910   -0.1888  -0.0247   0.00596  0.00036     0.18 cor    2.42
  f    0.3735   0.0634    0.0025   0.0003  -0.00016  0.00001   -0.00
 sum  21.3198   4.9917   -0.1937  -0.0254   0.00597  0.00035    -2.40 v+c    0.02
 E_band         2.86278290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0008  -0.00000  0.00000    -4.41 s      5.57
  p    2.4973   0.7718   -0.0053  -0.0011   0.00017 -0.00001     0.00 ns    -0.03
  d   17.1886   4.5998    0.1306  -0.0548  -0.01408  0.00049     0.41 cor    5.54
  f    0.3599   0.0605    0.0024   0.0003  -0.00015  0.00001   -0.00
 sum  20.2209   6.0709    0.1280  -0.0564  -0.01406  0.00048    -4.00 v+c    1.54
 E_band         3.49913216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0026   0.0002  -0.00000 -0.00000     0.67 s      0.02
  p    1.5607   1.5397    0.0061  -0.0001  -0.00013  0.00001     0.00 ns    -0.00
  d    1.9457   0.3653   -0.0063  -0.0008   0.00055 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   4.0960   3.0090    0.0012  -0.0010   0.00048  0.00000     0.68 v+c    0.70
 E_band         1.26770211 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0024  -0.0001  -0.00000  0.00000    -0.30 s      0.14
  p    2.2121   0.7197    0.0031  -0.0007  -0.00015  0.00001     0.01 ns    -0.00
  d   12.4564   2.5913    0.1209  -0.0012  -0.00542  0.00007     0.02 cor    0.14
  f    0.3845   0.0685   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  15.2775   3.9326    0.1253  -0.0023  -0.00551  0.00007    -0.27 v+c   -0.13
 E_band         2.16564618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0024   0.0001  -0.00000 -0.00000     0.60 s     -1.06
  p    2.1076   0.7788    0.0036  -0.0004  -0.00015  0.00001     0.01 ns     0.01
  d   17.1944   3.5856    0.2113   0.0105  -0.00625 -0.00026    -0.11 cor   -1.05
  f    0.3690   0.0654   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.8970   5.0237    0.2162   0.0099  -0.00634 -0.00026     0.51 v+c   -0.54
 E_band         2.80910291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0024   0.0011  -0.00000 -0.00000     6.62 s    -11.41
  p    2.0899   0.8112    0.0018   0.0011  -0.00012 -0.00001    -0.02 ns     0.05
  d   21.2147   4.6074    0.1782   0.1121   0.03973 -0.00149    -1.04 cor  -11.36
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8903   6.1041    0.1814   0.1141   0.03966 -0.00150     5.56 v+c   -5.80
 E_band         3.45945133 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3330   9.0000             0.0075           -0.00022
 E_band         4.88609096 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971690611777476     
 <SCF>:   QEL    21.898318042496832     
 <SCF>:   QEL    22.991720597891053     
 <SCF>:   QEL    24.070921966594934     
 <SCF>:   QEL    13.009009077471900     
 <SCF>:   QEL    21.932550742704901     
 <SCF>:   QEL    23.023739959855558     
 <SCF>:   QEL    24.104116388903048     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10412   0.10412  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107275

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  2.0938D-05     B =  1.1901D-05
     rms-error for type  2:  V =  4.8772D-05     B =  2.0771D-05
     rms-error for type  3:  V =  1.5610D-05     B =  8.3012D-05
     rms-error for type  4:  V =  4.2136D-05     B =  1.1970D-04
     rms-error for type  5:  V =  1.9051D-05     B =  2.0336D-05
     rms-error for type  6:  V =  2.6428D-05     B =  4.4944D-05
     rms-error for type  7:  V =  5.1397D-06     B =  8.1003D-05
     rms-error for type  8:  V =  4.2879D-05     B =  3.0910D-04
     iter.  64     average:  V =  4.8772D-05     B =  3.0910D-04

     execution time for last iteration        11.936 sec


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


 *******************************************************************************
  64 ERR 0.488E-04 0.309E-03 EF  0.69874 -0.00000 D  31.333 M   0.0075  -0.0002
     ETOT      -3090.30107275    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389289     2     2    core     -
          Al     1  13   2  s  1/2      -6.752293     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963066     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625088     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135850     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691683
          Ti     2  22   2  p  3/2     -31.268683     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640609     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988919     2     4    core     -
          V      3  23   2  p  1/2     -36.113271
          V      3  23   2  p  3/2     -35.592979     6    10    core     -
          V      3  23   3  s  1/2      -3.935460     2    12    core     -
          V      3  23   3  p  1/2      -2.079204
          V      3  23   3  p  3/2      -2.017763     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205762     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739250
          Cr     4  24   2  p  3/2     -40.105657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490488     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460150
          Cr     4  24   3  p  3/2      -2.383436     6    18    core     -

          Al     5  13   1  s  1/2    -109.408722     2     2    core     -
          Al     5  13   2  s  1/2      -6.766656     2     4    core     -
          Al     5  13   2  p  1/2      -4.009925
          Al     5  13   2  p  3/2      -3.977574     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645680     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158180     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713822
          Ti     6  22   2  p  3/2     -31.290831     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389884     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704490
          Ti     6  22   3  p  3/2      -1.656241     6    18    core     -

          V      7  23   1  s  1/2    -392.053137     2     2    core     -
          V      7  23   2  s  1/2     -43.009035     2     4    core     -
          V      7  23   2  p  1/2     -36.133320
          V      7  23   2  p  3/2     -35.613031     6    10    core     -
          V      7  23   3  s  1/2      -3.952142     2    12    core     -
          V      7  23   3  p  1/2      -2.094953
          V      7  23   3  p  3/2      -2.033403     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218446     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062952     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751238
          Cr     8  24   2  p  3/2     -40.117640     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501068     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470216
          Cr     8  24   3  p  3/2      -2.393436     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929414      -345271.869    -0.997
   1   1s1/2  1/2  -1   2    -109.38928320       345271.877     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229921       -23338.532    -1.000
   1   2s1/2  1/2  -1   3      -6.75228707        23338.528     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307298        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306822        -1181.844    -0.333
   1   2p1/2 -1/2   1   5      -3.99538912        -6005.327     0.333
   1   2p3/2  1/2  -2   3      -3.96306345         1180.970     0.334
   1   2p1/2  1/2   1   3      -3.99539388         6006.199    -0.333
   1   2p3/2  3/2  -2   3      -3.96305869         3544.220     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    -355.62508943     -1761355.333    -0.992
   2   1s1/2  1/2  -1   2    -355.62508749      1761355.339     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589780      -154129.482    -0.999
   2   2s1/2  1/2  -1   3     -38.13580249       154129.994     0.999
                                                      0.512    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872094       -25846.359    -0.998
   2   2p3/2 -1/2  -2   3     -31.26869566        -8616.762    -0.333
   2   2p1/2 -1/2   1   5     -31.69167016       -45066.738     0.332
   2   2p3/2  1/2  -2   3     -31.26867038         8614.174     0.333
   2   2p1/2  1/2   1   3     -31.69169495        45069.238    -0.332
   2   2p3/2  3/2  -2   2     -31.26864509        25846.447     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289131       -21224.961    -1.000
   2   3s1/2  1/2  -1   3      -3.37261725        21224.853     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.64074306        -2967.238    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065308         -993.770    -0.328
   2   3p1/2 -1/2   1   5      -1.68867784        -5183.869     0.328
   2   3p3/2  1/2  -2   3      -1.64056342          984.455     0.338
   2   3p1/2  1/2   1   3      -1.68876768         5193.211    -0.338
   2   3p3/2  3/2  -2   3      -1.64047410         2967.209     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.407
                                      (S)             0.410
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000176

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353467     -2023733.303    -0.991
   3   1s1/2  1/2  -1   2    -392.03353038      2023733.387     0.991
                                                      0.084    -0.000

   3   2s1/2 -1/2  -1   7     -42.98923022      -180156.254    -0.998
   3   2s1/2  1/2  -1   3     -42.98860757       180159.675     0.998
                                                      3.421    -0.000

   3   2p3/2 -3/2  -2   9     -35.59322406       -30275.806    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306045       -10100.016    -0.332
   3   2p1/2 -1/2   1   5     -36.11319100       -53005.783     0.331
   3   2p3/2  1/2  -2   3     -35.59289694        10084.070     0.334
   3   2p1/2  1/2   1   3     -36.11335111        53021.142    -0.333
   3   2p3/2  3/2  -2   3     -35.59273353        30276.385     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93626830       -25390.799    -1.000
   3   3s1/2  1/2  -1   3      -3.93465101        25389.726     1.000
                                                     -1.073     0.000

   3   3p3/2 -3/2  -2  14      -2.01855439        -3599.902    -1.000
   3   3p3/2 -1/2  -2   4      -2.01801784        -1226.963    -0.310
   3   3p1/2 -1/2   1   5      -2.07894873        -6295.889     0.310
   3   3p3/2  1/2  -2   4      -2.01749059         1174.844     0.356
   3   3p1/2  1/2   1   4      -2.07947757         6348.255    -0.356
   3   3p3/2  3/2  -2   3      -2.01697218         3599.649     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.419
                                      (S)             2.432
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000463

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576826     -2312159.598    -0.990
   4   1s1/2  1/2  -1   2    -430.20575533      2312159.877     0.990
                                                      0.279    -0.000

   4   2s1/2 -1/2  -1   7     -48.05185792      -209104.552    -0.998
   4   2s1/2  1/2  -1   3     -48.05018690       209113.835     0.998
                                                      9.283    -0.000

   4   2p3/2 -3/2  -2   9     -40.10631265       -35185.765    -0.998
   4   2p3/2 -1/2  -2   3     -40.10587520       -11749.252    -0.331
   4   2p1/2 -1/2   1   5     -40.73903742       -61863.520     0.330
   4   2p3/2  1/2  -2   3     -40.10543835        11708.572     0.334
   4   2p1/2  1/2   1   3     -40.73946465        61902.609    -0.333
   4   2p3/2  3/2  -2   3     -40.10500208        35187.333     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49245156       -29942.785    -1.000
   4   3s1/2  1/2  -1   3      -4.48852436        29938.781     1.000
                                                     -4.005     0.000

   4   3p3/2 -3/2  -2  14      -2.38534523        -4285.113    -1.000
   4   3p3/2 -1/2  -2   4      -2.38402941        -1492.650    -0.288
   4   3p1/2 -1/2   1   5      -2.45955359        -7497.867     0.288
   4   3p3/2  1/2  -2   4      -2.38275809         1372.520     0.376
   4   3p1/2  1/2   1   4      -2.46083067         7618.899    -0.376
   4   3p3/2  3/2  -2   3      -2.38152705         4284.210     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.532
                                      (S)             5.557
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000449

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40871963      -345274.851    -0.997
   5   1s1/2  1/2  -1   2    -109.40872344       345274.860     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665522       -23349.220    -1.000
   5   2s1/2  1/2  -1   2      -6.76665763        23349.230     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757269        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757349        -1182.187    -0.333
   5   2p1/2 -1/2   1   5      -4.00992505        -6010.129     0.333
   5   2p3/2  1/2  -2   3      -3.97757428         1182.333     0.333
   5   2p1/2  1/2   1   3      -4.00992425         6009.981    -0.333
   5   2p3/2  3/2  -2   2      -3.97757508         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568284     -1761353.906    -0.992
   6   1s1/2  1/2  -1   2    -355.64567716      1761353.931     0.992
                                                      0.026    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818886      -154128.803    -0.999
   6   2s1/2  1/2  -1   2     -38.15817169       154128.870     0.999
                                                      0.066    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083920       -25845.938    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083388        -8615.587    -0.333
   6   2p1/2 -1/2   1   5     -31.71381894       -45066.899     0.332
   6   2p3/2  1/2  -2   3     -31.29082857         8615.042     0.333
   6   2p1/2  1/2   1   3     -31.71382421        45067.434    -0.332
   6   2p3/2  3/2  -2   2     -31.29082325        25845.949     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991239       -21253.719    -1.000
   6   3s1/2  1/2  -1   3      -3.38985526        21253.763     1.000
                                                      0.044    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627165        -2973.862    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625126         -992.348    -0.332
   6   3p1/2 -1/2   1   5      -1.70448034        -5198.861     0.332
   6   3p3/2  1/2  -2   3      -1.65623088          990.236     0.334
   6   3p1/2  1/2   1   3      -1.70450062         5200.955    -0.334
   6   3p3/2  3/2  -2   3      -1.65621053         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.135
                                      (S)             0.136
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000119

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05313877     -2023733.571    -0.991
   7   1s1/2  1/2  -1   2    -392.05313520      2023733.552     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889405      -180158.839    -0.998
   7   2s1/2  1/2  -1   3     -43.00917655       180157.260     0.998
                                                     -1.579     0.000

   7   2p3/2 -3/2  -2   9     -35.61292055       -30276.118    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299399       -10088.415    -0.333
   7   2p1/2 -1/2   1   5     -36.13335634       -53016.709     0.332
   7   2p3/2  1/2  -2   3     -35.61306745        10095.578     0.332
   7   2p1/2  1/2   1   3     -36.13328446        53009.817    -0.331
   7   2p3/2  3/2  -2   3     -35.61314092        30275.850     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95177875       -25411.829    -1.000
   7   3s1/2  1/2  -1   3      -3.95250523        25412.373     1.000
                                                      0.543    -0.000

   7   3p3/2 -3/2  -2  14      -2.03304940        -3605.026    -1.000
   7   3p3/2 -1/2  -2   4      -2.03328331        -1190.251    -0.343
   7   3p1/2 -1/2   1   5      -2.09507289        -6343.603     0.343
   7   3p3/2  1/2  -2   3      -2.03351900         1213.534     0.323
   7   3p1/2  1/2   1   3      -2.09483636         6320.189    -0.323
   7   3p3/2  3/2  -2   3      -2.03375653         3605.160     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.050
                                      (S)            -1.055
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21843721     -2312162.287    -0.990
   8   1s1/2  1/2  -1   2    -430.21845385      2312161.727     0.990
                                                     -0.560     0.000

   8   2s1/2 -1/2  -1   7     -48.06122952      -209119.832    -0.998
   8   2s1/2  1/2  -1   3     -48.06467392       209100.652     0.998
                                                    -19.180     0.000

   8   2p3/2 -3/2  -2   9     -40.11629057       -35188.430    -0.998
   8   2p3/2 -1/2  -2   4     -40.11718741       -11687.327    -0.336
   8   2p1/2 -1/2   1   5     -40.75168033       -61923.554     0.335
   8   2p3/2  1/2  -2   3     -40.11808673        11771.071     0.329
   8   2p1/2  1/2   1   3     -40.75080091        61843.097    -0.328
   8   2p3/2  3/2  -2   3     -40.11898855        35185.191     0.998
                                                      0.049     0.000

   8   3s1/2 -1/2  -1  11      -4.49702971       -29947.980    -1.000
   8   3s1/2  1/2  -1   3      -4.50510658        29956.334     1.000
                                                      8.354    -0.000

   8   3p3/2 -3/2  -2  14      -2.38951144        -4286.751    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195493        -1323.722    -0.419
   8   3p1/2 -1/2   1   5      -2.47170254        -7674.329     0.419
   8   3p3/2  1/2  -2   4      -2.39455900         1571.427     0.238
   8   3p1/2  1/2   1   4      -2.46908644         7424.735    -0.238
   8   3p3/2  3/2  -2   3      -2.39736012         4288.641     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -11.336
                                      (S)           -11.386
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000772


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321178498
                  INT       -0.0321178498     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000752693
                  INT       -0.0000752693     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018314
                  INT        0.0000018314     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280679730
                  INT       -0.0280679730     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001452888
                  INT       -0.0001452888     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000482880
                  INT       -0.0000482880     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032147385
                  INT       -0.0032147385     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016025461
                  INT       -0.0016025461     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000336045
                  INT        0.0000336045     RAT   1.0000000000
 IT   4  charge   DNS        0.0132797456
                  INT        0.0132797456     RAT   1.0000000000
 IT   4  spin     DNS       -0.0020038960
                  INT       -0.0020038960     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000023143
                  INT       -0.0000023143     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326994422
                  INT       -0.0326994422     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000769668
                  INT       -0.0000769668     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001218
                  INT       -0.0000001218     RAT   0.9999999988
 IT   6  charge   DNS       -0.0482382269
                  INT       -0.0482382269     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003906924
                  INT       -0.0003906924     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000111001
                  INT        0.0000111001     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395969115
                  INT       -0.0395969115     RAT   1.0000000000
 IT   7  spin     DNS        0.0001413564
                  INT        0.0001413564     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000350492
                  INT       -0.0000350492     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220573191
                  INT       -0.0220573191     RAT   1.0000000000
 IT   8  spin     DNS        0.0030014170
                  INT        0.0030014170     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001493662
                  INT       -0.0001493662     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000052816
 <SCF>:     TOTDOSEF    31.3331472303  TOTDOSEFX   31.3331472303

 <CHRDNS>:  TOTNOS       9.0000052816  DQ           0.0000052816
 <CHRDNS>:  TOTDOS      31.3331472303  TOTDOSX     31.3331472303


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000528 els.
 E_F CORRECTION     -0.00000017
 NEW FERMI ENERGY    0.69874429


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -0.92 s      0.00
  p    1.6249   1.5356    0.0051  -0.0005   0.00027 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0120   0.0005  -0.00080 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0026   0.0003  -0.00019  0.00000   -0.00
 sum   3.6848   2.9717    0.0203  -0.0000  -0.00072 -0.00001    -0.93 v+c   -0.93
 E_band         1.28616812 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.13 s      0.41
  p    2.7376   0.6657   -0.0120  -0.0002   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.9913   2.6026   -0.3040  -0.0043   0.01397 -0.00020    -0.03 cor    0.41
  f    0.3878   0.0666    0.0026   0.0003  -0.00015  0.00001   -0.00
 sum  20.2973   3.8983   -0.3134  -0.0043   0.01393 -0.00021    -1.18 v+c   -0.78
 E_band         2.21300324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0005  -0.00000  0.00000    -2.57 s      2.43
  p    2.5591   0.7313   -0.0075  -0.0006   0.00016 -0.00002    -0.01 ns    -0.01
  d   18.2118   3.5910   -0.1885  -0.0246   0.00595  0.00035     0.18 cor    2.42
  f    0.3735   0.0634    0.0025   0.0003  -0.00015  0.00001   -0.00
 sum  21.3198   4.9917   -0.1934  -0.0254   0.00595  0.00035    -2.40 v+c    0.02
 E_band         2.86278231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0008  -0.00000  0.00000    -4.40 s      5.56
  p    2.4973   0.7718   -0.0053  -0.0011   0.00017 -0.00001     0.00 ns    -0.02
  d   17.1887   4.5998    0.1304  -0.0547  -0.01405  0.00049     0.41 cor    5.53
  f    0.3599   0.0605    0.0024   0.0003  -0.00015  0.00001   -0.00
 sum  20.2210   6.0709    0.1277  -0.0563  -0.01403  0.00048    -3.99 v+c    1.54
 E_band         3.49913160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0026   0.0002  -0.00000 -0.00000     0.66 s      0.02
  p    1.5607   1.5397    0.0061  -0.0001  -0.00013  0.00001     0.00 ns    -0.00
  d    1.9457   0.3653   -0.0063  -0.0008   0.00054 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   4.0960   3.0090    0.0012  -0.0010   0.00048  0.00000     0.68 v+c    0.70
 E_band         1.26770172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0024  -0.0001  -0.00000  0.00000    -0.30 s      0.14
  p    2.2121   0.7197    0.0030  -0.0007  -0.00015  0.00001     0.01 ns    -0.00
  d   12.4564   2.5913    0.1207  -0.0012  -0.00541  0.00007     0.02 cor    0.14
  f    0.3845   0.0685   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  15.2775   3.9326    0.1251  -0.0023  -0.00550  0.00007    -0.27 v+c   -0.13
 E_band         2.16564598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0024   0.0001  -0.00000 -0.00000     0.60 s     -1.06
  p    2.1076   0.7788    0.0036  -0.0004  -0.00015  0.00001     0.01 ns     0.01
  d   17.1944   3.5856    0.2109   0.0105  -0.00623 -0.00026    -0.11 cor   -1.05
  f    0.3690   0.0654   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.8970   5.0237    0.2158   0.0099  -0.00633 -0.00026     0.51 v+c   -0.54
 E_band         2.80910258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0024   0.0011  -0.00000 -0.00000     6.60 s    -11.39
  p    2.0899   0.8112    0.0018   0.0011  -0.00012 -0.00001    -0.02 ns     0.05
  d   21.2148   4.6074    0.1779   0.1119   0.03965 -0.00149    -1.04 cor  -11.34
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8905   6.1041    0.1810   0.1139   0.03959 -0.00150     5.54 v+c   -5.79
 E_band         3.45944995 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3331   9.0000             0.0075           -0.00022
 E_band         4.88608998 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971690801544316     
 <SCF>:   QEL    21.898318711344221     
 <SCF>:   QEL    22.991720595344447     
 <SCF>:   QEL    24.070921775021297     
 <SCF>:   QEL    13.009009336409735     
 <SCF>:   QEL    21.932551341320767     
 <SCF>:   QEL    23.023740595140055     
 <SCF>:   QEL    24.104114096426859     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107275

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  1.8360D-05     B =  1.1869D-05
     rms-error for type  2:  V =  4.1605D-05     B =  2.0510D-05
     rms-error for type  3:  V =  1.7003D-05     B =  8.2847D-05
     rms-error for type  4:  V =  3.6822D-05     B =  1.1968D-04
     rms-error for type  5:  V =  2.0098D-05     B =  2.0351D-05
     rms-error for type  6:  V =  1.7032D-05     B =  4.5036D-05
     rms-error for type  7:  V =  1.0856D-05     B =  8.1680D-05
     rms-error for type  8:  V =  1.2981D-05     B =  3.0807D-04
     iter.  65     average:  V =  4.1605D-05     B =  3.0807D-04

     execution time for last iteration        11.936 sec


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


 *******************************************************************************
  65 ERR 0.416E-04 0.308E-03 EF  0.69874 -0.00000 D  31.333 M   0.0075  -0.0002
     ETOT      -3090.30107275    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389290     2     2    core     -
          Al     1  13   2  s  1/2      -6.752293     2     4    core     -
          Al     1  13   2  p  1/2      -3.995392
          Al     1  13   2  p  3/2      -3.963066     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625093     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135852     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691685
          Ti     2  22   2  p  3/2     -31.268685     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372754     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688722
          Ti     2  22   3  p  3/2      -1.640608     6    18    core     -

          V      3  23   1  s  1/2    -392.033538     2     2    core     -
          V      3  23   2  s  1/2     -42.988921     2     4    core     -
          V      3  23   2  p  1/2     -36.113274
          V      3  23   2  p  3/2     -35.592982     6    10    core     -
          V      3  23   3  s  1/2      -3.935460     2    12    core     -
          V      3  23   3  p  1/2      -2.079204
          V      3  23   3  p  3/2      -2.017763     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051027     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739256
          Cr     4  24   2  p  3/2     -40.105663     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490488     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460150
          Cr     4  24   3  p  3/2      -2.383436     6    18    core     -

          Al     5  13   1  s  1/2    -109.408722     2     2    core     -
          Al     5  13   2  s  1/2      -6.766657     2     4    core     -
          Al     5  13   2  p  1/2      -4.009925
          Al     5  13   2  p  3/2      -3.977574     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158182     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713823
          Ti     6  22   2  p  3/2     -31.290833     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389884     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704490
          Ti     6  22   3  p  3/2      -1.656241     6    18    core     -

          V      7  23   1  s  1/2    -392.053142     2     2    core     -
          V      7  23   2  s  1/2     -43.009037     2     4    core     -
          V      7  23   2  p  1/2     -36.133323
          V      7  23   2  p  3/2     -35.613033     6    10    core     -
          V      7  23   3  s  1/2      -3.952142     2    12    core     -
          V      7  23   3  p  1/2      -2.094953
          V      7  23   3  p  3/2      -2.033403     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218456     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751244
          Cr     8  24   2  p  3/2     -40.117645     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501069     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470216
          Cr     8  24   3  p  3/2      -2.393436     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929539      -345271.871    -0.997
   1   1s1/2  1/2  -1   2    -109.38928456       345271.878     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229926       -23338.532    -1.000
   1   2s1/2  1/2  -1   3      -6.75228724        23338.528     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307303        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306832        -1181.839    -0.333
   1   2p1/2 -1/2   1   5      -3.99538927        -6005.331     0.333
   1   2p3/2  1/2  -2   3      -3.96306360         1180.975     0.334
   1   2p1/2  1/2   1   3      -3.99539398         6006.195    -0.333
   1   2p3/2  3/2  -2   3      -3.96305889         3544.220     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    -355.62509441     -1761355.337    -0.992
   2   1s1/2  1/2  -1   2    -355.62509250      1761355.343     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589937      -154129.490    -0.999
   2   2s1/2  1/2  -1   3     -38.13580482       154129.998     0.999
                                                      0.508    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872293       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.26869785        -8616.752    -0.333
   2   2p1/2 -1/2   1   5     -31.69167257       -45066.750     0.332
   2   2p3/2  1/2  -2   3     -31.26867277         8614.185     0.333
   2   2p1/2  1/2   1   3     -31.69169717        45069.230    -0.332
   2   2p3/2  3/2  -2   2     -31.26864769        25846.448     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37289005       -21224.962    -1.000
   2   3s1/2  1/2  -1   3      -3.37261815        21224.855     1.000
                                                     -0.107     0.000

   2   3p3/2 -3/2  -2  14      -1.64074181        -2967.238    -1.000
   2   3p3/2 -1/2  -2   4      -1.64065253         -993.732    -0.328
   2   3p1/2 -1/2   1   5      -1.68867800        -5183.907     0.328
   2   3p3/2  1/2  -2   3      -1.64056359          984.491     0.338
   2   3p1/2  1/2   1   3      -1.68876713         5193.175    -0.338
   2   3p3/2  3/2  -2   3      -1.64047497         2967.209     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.404
                                      (S)             0.407
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000174

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03354017     -2023733.307    -0.991
   3   1s1/2  1/2  -1   2    -392.03353592      2023733.391     0.991
                                                      0.084    -0.000

   3   2s1/2 -1/2  -1   7     -42.98923041      -180156.273    -0.998
   3   2s1/2  1/2  -1   3     -42.98861242       180159.669     0.998
                                                      3.395    -0.000

   3   2p3/2 -3/2  -2   9     -35.59322509       -30275.810    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306271       -10099.957    -0.332
   3   2p1/2 -1/2   1   5     -36.11319450       -53005.843     0.331
   3   2p3/2  1/2  -2   3     -35.59290043        10084.130     0.334
   3   2p1/2  1/2   1   3     -36.11335341        53021.087    -0.333
   3   2p3/2  3/2  -2   3     -35.59273824        30276.385     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93626235       -25390.797    -1.000
   3   3s1/2  1/2  -1   3      -3.93465716        25389.732     1.000
                                                     -1.065     0.000

   3   3p3/2 -3/2  -2  14      -2.01854855        -3599.902    -1.000
   3   3p3/2 -1/2  -2   4      -2.01801608        -1226.753    -0.310
   3   3p1/2 -1/2   1   5      -2.07895065        -6296.100     0.310
   3   3p3/2  1/2  -2   4      -2.01749277         1175.025     0.356
   3   3p1/2  1/2   1   4      -2.07947554         6348.074    -0.355
   3   3p3/2  3/2  -2   3      -2.01697818         3599.651     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.401
                                      (S)             2.414
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000460

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577838     -2312159.607    -0.990
   4   1s1/2  1/2  -1   2    -430.20576554      2312159.884     0.990
                                                      0.277    -0.000

   4   2s1/2 -1/2  -1   7     -48.05185549      -209104.604    -0.998
   4   2s1/2  1/2  -1   3     -48.05019851       209113.809     0.998
                                                      9.205    -0.000

   4   2p3/2 -3/2  -2   9     -40.10631241       -35185.775    -0.998
   4   2p3/2 -1/2  -2   3     -40.10587865       -11749.081    -0.331
   4   2p1/2 -1/2   1   5     -40.73904454       -61863.690     0.330
   4   2p3/2  1/2  -2   3     -40.10544547        11708.742     0.334
   4   2p1/2  1/2   1   3     -40.73946817        61902.451    -0.333
   4   2p3/2  3/2  -2   3     -40.10501286        35187.329     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.49243524       -29942.773    -1.000
   4   3s1/2  1/2  -1   3      -4.48854108        29938.802     1.000
                                                     -3.971     0.000

   4   3p3/2 -3/2  -2  14      -2.38532934        -4285.110    -1.000
   4   3p3/2 -1/2  -2   4      -2.38402495        -1492.071    -0.288
   4   3p1/2 -1/2   1   5      -2.45955842        -7498.452     0.288
   4   3p3/2  1/2  -2   4      -2.38276431         1372.953     0.376
   4   3p1/2  1/2   1   4      -2.46082479         7618.463    -0.376
   4   3p3/2  3/2  -2   3      -2.38154328         4284.214     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.486
                                      (S)             5.511
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000445

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872054      -345274.853    -0.997
   5   1s1/2  1/2  -1   2    -109.40872433       345274.861     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665546       -23349.220    -1.000
   5   2s1/2  1/2  -1   2      -6.76665786        23349.229     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757291        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757370        -1182.187    -0.333
   5   2p1/2 -1/2   1   5      -4.00992527        -6010.129     0.333
   5   2p3/2  1/2  -2   3      -3.97757450         1182.333     0.333
   5   2p1/2  1/2   1   3      -4.00992447         6009.981    -0.333
   5   2p3/2  3/2  -2   2      -3.97757529         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568700     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568137      1761353.935     0.992
                                                      0.026    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819000      -154128.810    -0.999
   6   2s1/2  1/2  -1   2     -38.15817326       154128.874     0.999
                                                      0.064    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084068       -25845.940    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083548        -8615.581    -0.333
   6   2p1/2 -1/2   1   5     -31.71382068       -45066.907     0.332
   6   2p3/2  1/2  -2   3     -31.29083029         8615.048     0.333
   6   2p1/2  1/2   1   3     -31.71382583        45067.430    -0.332
   6   2p3/2  3/2  -2   2     -31.29082509        25845.950     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38991169       -21253.719    -1.000
   6   3s1/2  1/2  -1   3      -3.38985588        21253.763     1.000
                                                      0.044    -0.000

   6   3p3/2 -3/2  -2  14      -1.65627096        -2973.862    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625102         -992.325    -0.332
   6   3p1/2 -1/2   1   5      -1.70448055        -5198.884     0.332
   6   3p3/2  1/2  -2   3      -1.65623109          990.259     0.334
   6   3p1/2  1/2   1   3      -1.70450038         5200.932    -0.334
   6   3p3/2  3/2  -2   3      -1.65621118         2973.879     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000118

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314363     -2023733.575    -0.991
   7   1s1/2  1/2  -1   2    -392.05314010      2023733.556     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00889750      -180158.836    -0.998
   7   2s1/2  1/2  -1   3     -43.00917693       180157.274     0.998
                                                     -1.562     0.000

   7   2p3/2 -3/2  -2   9     -35.61292399       -30276.118    -0.998
   7   2p3/2 -1/2  -2   3     -35.61299663       -10088.454    -0.333
   7   2p1/2 -1/2   1   5     -36.13335823       -53016.674     0.332
   7   2p3/2  1/2  -2   3     -35.61306930        10095.540     0.332
   7   2p1/2  1/2   1   3     -36.13328713        53009.857    -0.331
   7   2p3/2  3/2  -2   3     -35.61314198        30275.852     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95178276       -25411.833    -1.000
   7   3s1/2  1/2  -1   3      -3.95250136        25412.370     1.000
                                                      0.537    -0.000

   7   3p3/2 -3/2  -2  14      -2.03305332        -3605.026    -1.000
   7   3p3/2 -1/2  -2   4      -2.03328470        -1190.374    -0.343
   7   3p1/2 -1/2   1   5      -2.09507165        -6343.481     0.343
   7   3p3/2  1/2  -2   3      -2.03351784         1213.403     0.323
   7   3p1/2  1/2   1   3      -2.09483769         6320.320    -0.323
   7   3p3/2  3/2  -2   3      -2.03375277         3605.159     1.000
                                                      0.002    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000146

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21844811     -2312162.293    -0.990
   8   1s1/2  1/2  -1   2    -430.21846459      2312161.737     0.990
                                                     -0.555     0.000

   8   2s1/2 -1/2  -1   7     -48.06125022      -209119.758    -0.998
   8   2s1/2  1/2  -1   3     -48.06466356       209100.751     0.998
                                                    -19.007     0.000

   8   2p3/2 -3/2  -2   9     -40.11630859       -35188.419    -0.998
   8   2p3/2 -1/2  -2   4     -40.11719737       -11687.701    -0.336
   8   2p1/2 -1/2   1   5     -40.75168223       -61923.200     0.335
   8   2p3/2  1/2  -2   3     -40.11808858        11770.690     0.329
   8   2p1/2  1/2   1   3     -40.75081075        61843.470    -0.328
   8   2p3/2  3/2  -2   3     -40.11898225        35185.209     0.998
                                                      0.049     0.000

   8   3s1/2 -1/2  -1  11      -4.49706688       -29948.022    -1.000
   8   3s1/2  1/2  -1   3      -4.50507096        29956.301     1.000
                                                      8.279    -0.000

   8   3p3/2 -3/2  -2  14      -2.38954754        -4286.761    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197049        -1324.520    -0.419
   8   3p1/2 -1/2   1   5      -2.47168840        -7673.524     0.418
   8   3p3/2  1/2  -2   4      -2.39455131         1569.975     0.239
   8   3p1/2  1/2   1   4      -2.46909566         7426.198    -0.238
   8   3p3/2  3/2  -2   3      -2.39732548         4288.633     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -11.234
                                      (S)           -11.284
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000765


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321178795
                  INT       -0.0321178795     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000745652
                  INT       -0.0000745652     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018141
                  INT        0.0000018141     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280674258
                  INT       -0.0280674258     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001440424
                  INT       -0.0001440424     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000478365
                  INT       -0.0000478365     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032145840
                  INT       -0.0032145840     RAT   1.0000000000
 IT   3  spin     DNS       -0.0015887217
                  INT       -0.0015887217     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000333463
                  INT        0.0000333463     RAT   1.0000000000
 IT   4  charge   DNS        0.0132802446
                  INT        0.0132802446     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019861363
                  INT       -0.0019861363     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022876
                  INT       -0.0000022876     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326994106
                  INT       -0.0326994106     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000762684
                  INT       -0.0000762684     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001213
                  INT       -0.0000001213     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482381489
                  INT       -0.0482381489     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003870776
                  INT       -0.0003870776     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000110111
                  INT        0.0000110111     RAT   1.0000000000
 IT   7  charge   DNS       -0.0395971050
                  INT       -0.0395971050     RAT   1.0000000000
 IT   7  spin     DNS        0.0001401559
                  INT        0.0001401559     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000347092
                  INT       -0.0000347092     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220583119
                  INT       -0.0220583119     RAT   1.0000000000
 IT   8  spin     DNS        0.0029751174
                  INT        0.0029751174     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001480317
                  INT       -0.0001480317     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999992944
 <SCF>:     TOTDOSEF    31.3331834954  TOTDOSEFX   31.3331834954

 <CHRDNS>:  TOTNOS       8.9999992944  DQ          -0.0000007056
 <CHRDNS>:  TOTDOS      31.3331834954  TOTDOSX     31.3331834954


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000071 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69874432


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1413   1.0515    0.0005  -0.0003  -0.00000  0.00000    -0.92 s      0.00
  p    1.6249   1.5356    0.0051  -0.0005   0.00027 -0.00001    -0.00 ns     0.00
  d    1.5439   0.3248    0.0119   0.0005  -0.00079 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0026   0.0003  -0.00019  0.00000   -0.00
 sum   3.6848   2.9717    0.0201  -0.0000  -0.00071 -0.00001    -0.93 v+c   -0.92
 E_band         1.28616811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -1.12 s      0.41
  p    2.7376   0.6657   -0.0118  -0.0001   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.9913   2.6026   -0.3013  -0.0042   0.01385 -0.00020    -0.03 cor    0.40
  f    0.3878   0.0666    0.0025   0.0003  -0.00015  0.00001   -0.00
 sum  20.2972   3.8983   -0.3106  -0.0043   0.01381 -0.00021    -1.17 v+c   -0.77
 E_band         2.21300370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0005  -0.00000  0.00000    -2.54 s      2.41
  p    2.5591   0.7313   -0.0075  -0.0006   0.00016 -0.00002    -0.01 ns    -0.01
  d   18.2117   3.5910   -0.1867  -0.0244   0.00589  0.00035     0.18 cor    2.40
  f    0.3735   0.0634    0.0025   0.0003  -0.00015  0.00001   -0.00
 sum  21.3198   4.9917   -0.1916  -0.0252   0.00589  0.00034    -2.38 v+c    0.02
 E_band         2.86278268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0008  -0.00000  0.00000    -4.36 s      5.51
  p    2.4973   0.7718   -0.0052  -0.0011   0.00017 -0.00001     0.00 ns    -0.02
  d   17.1887   4.5998    0.1293  -0.0543  -0.01394  0.00048     0.41 cor    5.49
  f    0.3599   0.0605    0.0024   0.0003  -0.00015  0.00001   -0.00
 sum  20.2211   6.0709    0.1267  -0.0558  -0.01391  0.00048    -3.96 v+c    1.53
 E_band         3.49913264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0026   0.0002  -0.00000 -0.00000     0.66 s      0.02
  p    1.5607   1.5397    0.0061  -0.0001  -0.00013  0.00001     0.00 ns    -0.00
  d    1.9457   0.3653   -0.0062  -0.0008   0.00054 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   4.0960   3.0090    0.0012  -0.0010   0.00048  0.00000     0.67 v+c    0.69
 E_band         1.26770181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0024  -0.0001  -0.00000  0.00000    -0.30 s      0.13
  p    2.2121   0.7197    0.0030  -0.0007  -0.00015  0.00001     0.01 ns    -0.00
  d   12.4564   2.5913    0.1197  -0.0012  -0.00536  0.00007     0.02 cor    0.13
  f    0.3845   0.0685   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  15.2775   3.9326    0.1240  -0.0022  -0.00545  0.00007    -0.26 v+c   -0.13
 E_band         2.16564597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0024   0.0001  -0.00000 -0.00000     0.60 s     -1.04
  p    2.1076   0.7788    0.0036  -0.0004  -0.00015  0.00001     0.01 ns     0.01
  d   17.1944   3.5856    0.2091   0.0104  -0.00618 -0.00026    -0.11 cor   -1.04
  f    0.3690   0.0654   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.8970   5.0237    0.2139   0.0098  -0.00628 -0.00025     0.50 v+c   -0.54
 E_band         2.80910214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0023   0.0011  -0.00000 -0.00000     6.54 s    -11.28
  p    2.0899   0.8112    0.0018   0.0011  -0.00012 -0.00001    -0.02 ns     0.05
  d   21.2152   4.6074    0.1764   0.1108   0.03929 -0.00148    -1.03 cor  -11.23
  f    0.3544   0.0625   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  23.8908   6.1041    0.1795   0.1129   0.03923 -0.00148     5.50 v+c   -5.74
 E_band         3.45945262 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3332   9.0000             0.0074           -0.00022
 E_band         4.88609090 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971690768903745     
 <SCF>:   QEL    21.898318761245054     
 <SCF>:   QEL    22.991721068916654     
 <SCF>:   QEL    24.070922011889323     
 <SCF>:   QEL    13.009009259540926     
 <SCF>:   QEL    21.932551259918306     
 <SCF>:   QEL    23.023740150760226     
 <SCF>:   QEL    24.104114118454238     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10411   0.10411   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107275

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  1.7666D-05     B =  1.2221D-05
     rms-error for type  2:  V =  4.4679D-05     B =  2.1047D-05
     rms-error for type  3:  V =  1.2892D-05     B =  8.4647D-05
     rms-error for type  4:  V =  3.6720D-05     B =  1.1942D-04
     rms-error for type  5:  V =  1.7055D-05     B =  1.9846D-05
     rms-error for type  6:  V =  1.4451D-05     B =  4.2574D-05
     rms-error for type  7:  V =  9.3850D-06     B =  7.8960D-05
     rms-error for type  8:  V =  9.6239D-06     B =  3.0440D-04
     iter.  66     average:  V =  4.4679D-05     B =  3.0440D-04

     execution time for last iteration        11.935 sec


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


 *******************************************************************************
  66 ERR 0.447E-04 0.304E-03 EF  0.69874  0.00000 D  31.333 M   0.0074  -0.0002
     ETOT      -3090.30107275    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389295     2     2    core     -
          Al     1  13   2  s  1/2      -6.752295     2     4    core     -
          Al     1  13   2  p  1/2      -3.995393
          Al     1  13   2  p  3/2      -3.963068     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625109     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135856     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691690
          Ti     2  22   2  p  3/2     -31.268691     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372752     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688720
          Ti     2  22   3  p  3/2      -1.640606     6    18    core     -

          V      3  23   1  s  1/2    -392.033562     2     2    core     -
          V      3  23   2  s  1/2     -42.988932     2     4    core     -
          V      3  23   2  p  1/2     -36.113286
          V      3  23   2  p  3/2     -35.592994     6    10    core     -
          V      3  23   3  s  1/2      -3.935461     2    12    core     -
          V      3  23   3  p  1/2      -2.079205
          V      3  23   3  p  3/2      -2.017764     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205819     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051049     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739281
          Cr     4  24   2  p  3/2     -40.105688     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490491     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460152
          Cr     4  24   3  p  3/2      -2.383439     6    18    core     -

          Al     5  13   1  s  1/2    -109.408724     2     2    core     -
          Al     5  13   2  s  1/2      -6.766657     2     4    core     -
          Al     5  13   2  p  1/2      -4.009926
          Al     5  13   2  p  3/2      -3.977575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645701     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389884     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704491
          Ti     6  22   3  p  3/2      -1.656241     6    18    core     -

          V      7  23   1  s  1/2    -392.053165     2     2    core     -
          V      7  23   2  s  1/2     -43.009047     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952144     2    12    core     -
          V      7  23   3  p  1/2      -2.094955
          V      7  23   3  p  3/2      -2.033405     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062989     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751279
          Cr     8  24   2  p  3/2     -40.117680     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501080     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470226
          Cr     8  24   3  p  3/2      -2.393446     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929948      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38928999       345271.883     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75229999       -23338.533    -1.000
   1   2s1/2  1/2  -1   3      -6.75228946        23338.529     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307368        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96306956        -1181.785    -0.333
   1   2p1/2 -1/2   1   5      -3.99539111        -6005.387     0.333
   1   2p3/2  1/2  -2   3      -3.96306544         1181.029     0.334
   1   2p1/2  1/2   1   3      -3.99539523         6006.141    -0.333
   1   2p3/2  3/2  -2   3      -3.96306132         3544.221     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    -355.62510978     -1761355.353    -0.992
   2   1s1/2  1/2  -1   2    -355.62510814      1761355.358     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589878      -154129.536    -0.999
   2   2s1/2  1/2  -1   3     -38.13581330       154129.996     0.999
                                                      0.460    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872454       -25846.370    -0.998
   2   2p3/2 -1/2  -2   3     -31.26870187        -8616.630    -0.333
   2   2p1/2 -1/2   1   5     -31.69167908       -45066.878     0.332
   2   2p3/2  1/2  -2   3     -31.26867920         8614.310     0.333
   2   2p1/2  1/2   1   3     -31.69170130        45069.119    -0.332
   2   2p3/2  3/2  -2   2     -31.26865654        25846.448     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37287474       -21224.958    -1.000
   2   3s1/2  1/2  -1   3      -3.37262875        21224.862     1.000
                                                     -0.096     0.000

   2   3p3/2 -3/2  -2  14      -1.64072684        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64064609         -993.286    -0.329
   2   3p1/2 -1/2   1   5      -1.68867992        -5184.355     0.329
   2   3p3/2  1/2  -2   3      -1.64056562          984.924     0.338
   2   3p1/2  1/2   1   3      -1.68876057         5192.741    -0.338
   2   3p3/2  3/2  -2   3      -1.64048541         2967.211     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.366
                                      (S)             0.369
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000158

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03356362     -2023733.328    -0.991
   3   1s1/2  1/2  -1   2    -392.03355990      2023733.404     0.991
                                                      0.076    -0.000

   3   2s1/2 -1/2  -1   7     -42.98921297      -180156.456    -0.998
   3   2s1/2  1/2  -1   3     -42.98865187       180159.540     0.998
                                                      3.084    -0.000

   3   2p3/2 -3/2  -2   9     -35.59321515       -30275.842    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306774       -10099.227    -0.332
   3   2p1/2 -1/2   1   5     -36.11321442       -53006.558     0.331
   3   2p3/2  1/2  -2   3     -35.59292042        10084.859     0.333
   3   2p1/2  1/2   1   3     -36.11335868        53020.397    -0.333
   3   2p3/2  3/2  -2   3     -35.59277317        30276.364     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93618962       -25390.760    -1.000
   3   3s1/2  1/2  -1   3      -3.93473223        25389.791     1.000
                                                     -0.969     0.000

   3   3p3/2 -3/2  -2  14      -2.01847727        -3599.893    -1.000
   3   3p3/2 -1/2  -2   4      -2.01799460        -1224.201    -0.312
   3   3p1/2 -1/2   1   5      -2.07897432        -6298.668     0.312
   3   3p3/2  1/2  -2   3      -2.01751948         1177.240     0.354
   3   3p1/2  1/2   1   3      -2.07945089         6345.852    -0.353
   3   3p3/2  3/2  -2   3      -2.01705155         3599.664     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.179
                                      (S)             2.191
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000417

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20582443     -2312159.655    -0.990
   4   1s1/2  1/2  -1   2    -430.20581291      2312159.903     0.990
                                                      0.248    -0.000

   4   2s1/2 -1/2  -1   7     -48.05179107      -209105.141    -0.998
   4   2s1/2  1/2  -1   3     -48.05030742       209113.383     0.998
                                                      8.242    -0.000

   4   2p3/2 -3/2  -2   9     -40.10626966       -35185.868    -0.998
   4   2p3/2 -1/2  -2   3     -40.10588132       -11746.963    -0.331
   4   2p1/2 -1/2   1   5     -40.73909203       -61865.751     0.330
   4   2p3/2  1/2  -2   3     -40.10549344        11710.844     0.334
   4   2p1/2  1/2   1   3     -40.73947136        61900.457    -0.333
   4   2p3/2  3/2  -2   3     -40.10510603        35187.260     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49223385       -29942.594    -1.000
   4   3s1/2  1/2  -1   3      -4.48874781        29939.031     1.000
                                                     -3.562     0.000

   4   3p3/2 -3/2  -2  14      -2.38513319        -4285.069    -1.000
   4   3p3/2 -1/2  -2   4      -2.38396962        -1484.964    -0.293
   4   3p1/2 -1/2   1   5      -2.45961887        -7505.614     0.293
   4   3p3/2  1/2  -2   4      -2.38284093         1378.359     0.372
   4   3p1/2  1/2   1   4      -2.46075269         7613.022    -0.371
   4   3p3/2  3/2  -2   3      -2.38174415         4284.265     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.906
                                      (S)             4.928
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000398

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872272      -345274.857    -0.997
   5   1s1/2  1/2  -1   2    -109.40872627       345274.865     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665627       -23349.220    -1.000
   5   2s1/2  1/2  -1   2      -6.76665859        23349.228     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757361        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757439        -1182.188    -0.333
   5   2p1/2 -1/2   1   5      -4.00992595        -6010.128     0.333
   5   2p3/2  1/2  -2   3      -3.97757518         1182.332     0.333
   5   2p1/2  1/2   1   3      -4.00992516         6009.982    -0.333
   5   2p3/2  3/2  -2   2      -3.97757596         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64570326     -1761353.927    -0.992
   6   1s1/2  1/2  -1   2    -355.64569815      1761353.950     0.992
                                                      0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819275      -154128.840    -0.999
   6   2s1/2  1/2  -1   2     -38.15818021       154128.884     0.999
                                                      0.044    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084502       -25845.946    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084100        -8615.523    -0.333
   6   2p1/2 -1/2   1   5     -31.71382746       -45066.974     0.332
   6   2p3/2  1/2  -2   3     -31.29083698         8615.110     0.333
   6   2p1/2  1/2   1   3     -31.71383144        45067.380    -0.332
   6   2p3/2  3/2  -2   2     -31.29083296        25845.953     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38990541       -21253.719    -1.000
   6   3s1/2  1/2  -1   3      -3.38986274        21253.760     1.000
                                                      0.041    -0.000

   6   3p3/2 -3/2  -2  14      -1.65626464        -2973.862    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624919         -992.091    -0.332
   6   3p1/2 -1/2   1   5      -1.70448319        -5199.117     0.332
   6   3p3/2  1/2  -2   3      -1.65623376          990.491     0.334
   6   3p1/2  1/2   1   3      -1.70449854         5200.700    -0.334
   6   3p3/2  3/2  -2   3      -1.65621833         2973.878     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000100

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05316651     -2023733.593    -0.991
   7   1s1/2  1/2  -1   2    -392.05316335      2023733.576     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.00892214      -180158.780    -0.998
   7   2s1/2  1/2  -1   3     -43.00917200       180157.383     0.998
                                                     -1.397     0.000

   7   2p3/2 -3/2  -2   9     -35.61294688       -30276.110    -0.998
   7   2p3/2 -1/2  -2   3     -35.61301184       -10088.831    -0.333
   7   2p1/2 -1/2   1   5     -36.13336593       -53016.324     0.332
   7   2p3/2  1/2  -2   3     -35.61307681        10095.167     0.332
   7   2p1/2  1/2   1   3     -36.13330236        53010.229    -0.331
   7   2p3/2  3/2  -2   3     -35.61314180        30275.872     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95182275       -25411.867    -1.000
   7   3s1/2  1/2  -1   3      -3.95246531        25412.347     1.000
                                                      0.480    -0.000

   7   3p3/2 -3/2  -2  14      -2.03309227        -3605.035    -1.000
   7   3p3/2 -1/2  -2   4      -2.03329934        -1191.554    -0.342
   7   3p1/2 -1/2   1   5      -2.09506089        -6342.295     0.342
   7   3p3/2  1/2  -2   3      -2.03350782         1212.147     0.324
   7   3p1/2  1/2   1   3      -2.09485168         6321.586    -0.324
   7   3p3/2  3/2  -2   3      -2.03371772         3605.153     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.929
                                      (S)            -0.934
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850443     -2312162.294    -0.990
   8   1s1/2  1/2  -1   2    -430.21851904      2312161.801     0.990
                                                     -0.493     0.000

   8   2s1/2 -1/2  -1   7     -48.06147034      -209118.764    -0.998
   8   2s1/2  1/2  -1   3     -48.06450754       209101.851     0.998
                                                    -16.913     0.000

   8   2p3/2 -3/2  -2   9     -40.11649079       -35188.254    -0.998
   8   2p3/2 -1/2  -2   4     -40.11728185       -11692.224    -0.336
   8   2p1/2 -1/2   1   5     -40.75166880       -61918.881     0.335
   8   2p3/2  1/2  -2   3     -40.11807485        11766.067     0.329
   8   2p1/2  1/2   1   3     -40.75089336        61847.937    -0.328
   8   2p3/2  3/2  -2   3     -40.11886978        35185.397     0.998
                                                      0.043     0.000

   8   3s1/2 -1/2  -1  11      -4.49751826       -29948.522    -1.000
   8   3s1/2  1/2  -1   3      -4.50464097        29955.883     1.000
                                                      7.361    -0.000

   8   3p3/2 -3/2  -2  14      -2.38998559        -4286.873    -1.000
   8   3p3/2 -1/2  -2   4      -2.39215788        -1334.397    -0.410
   8   3p1/2 -1/2   1   5      -2.47152033        -7663.561     0.410
   8   3p3/2  1/2  -2   4      -2.39445675         1552.640     0.249
   8   3p1/2  1/2   1   4      -2.46921086         7443.654    -0.249
   8   3p3/2  3/2  -2   3      -2.39690724         4288.538     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.002
                                      (S)           -10.045
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000682


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321187406
                  INT       -0.0321187406     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000663633
                  INT       -0.0000663633     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016142
                  INT        0.0000016142     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280581042
                  INT       -0.0280581042     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001281434
                  INT       -0.0001281434     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000425153
                  INT       -0.0000425153     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032120714
                  INT       -0.0032120714     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014216540
                  INT       -0.0014216540     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000301230
                  INT        0.0000301230     RAT   1.0000000000
 IT   4  charge   DNS        0.0132844270
                  INT        0.0132844270     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017722605
                  INT       -0.0017722605     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000019483
                  INT       -0.0000019483     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326992854
                  INT       -0.0326992854     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000679594
                  INT       -0.0000679594     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001168
                  INT       -0.0000001168     RAT   1.0000000004
 IT   6  charge   DNS       -0.0482376769
                  INT       -0.0482376769     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003447138
                  INT       -0.0003447138     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000099230
                  INT        0.0000099230     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396002048
                  INT       -0.0396002048     RAT   1.0000000000
 IT   7  spin     DNS        0.0001271848
                  INT        0.0001271848     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000308830
                  INT       -0.0000308830     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220706030
                  INT       -0.0220706030     RAT   1.0000000000
 IT   8  spin     DNS        0.0026540817
                  INT        0.0026540817     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001319258
                  INT       -0.0001319258     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000247211
 <SCF>:     TOTDOSEF    31.3327129895  TOTDOSEFX   31.3327129895

 <CHRDNS>:  TOTNOS       9.0000247211  DQ           0.0000247211
 <CHRDNS>:  TOTDOS      31.3327129895  TOTDOSX     31.3327129895


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002472 els.
 E_F CORRECTION     -0.00000079
 NEW FERMI ENERGY    0.69874353


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0004  -0.0003  -0.00000  0.00000    -0.81 s      0.00
  p    1.6247   1.5356    0.0046  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.5438   0.3248    0.0107   0.0004  -0.00070 -0.00001    -0.00 cor    0.00
  f    0.3748   0.0597    0.0023   0.0003  -0.00017  0.00000   -0.00
 sum   3.6846   2.9717    0.0180  -0.0000  -0.00063 -0.00001    -0.82 v+c   -0.82
 E_band         1.28616500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.5634   -0.0000  -0.0002   0.00000  0.00000    -0.99 s      0.37
  p    2.7374   0.6657   -0.0104  -0.0001   0.00010 -0.00002    -0.02 ns    -0.00
  d   16.9903   2.6026   -0.2688  -0.0038   0.01236 -0.00017    -0.03 cor    0.37
  f    0.3878   0.0666    0.0023   0.0003  -0.00013  0.00001   -0.00
 sum  20.2961   3.8983   -0.2770  -0.0038   0.01232 -0.00019    -1.04 v+c   -0.68
 E_band         2.21300392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0004  -0.00000  0.00000    -2.29 s      2.19
  p    2.5589   0.7313   -0.0065  -0.0005   0.00014 -0.00001    -0.01 ns    -0.01
  d   18.2104   3.5910   -0.1658  -0.0220   0.00516  0.00032     0.16 cor    2.18
  f    0.3736   0.0634    0.0022   0.0003  -0.00014  0.00001   -0.00
 sum  21.3183   4.9917   -0.1700  -0.0227   0.00516  0.00031    -2.14 v+c    0.04
 E_band         2.86277648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0007  -0.00000  0.00000    -3.89 s      4.93
  p    2.4971   0.7718   -0.0045  -0.0009   0.00015 -0.00001     0.00 ns    -0.02
  d   17.1885   4.5998    0.1156  -0.0485  -0.01250  0.00043     0.37 cor    4.91
  f    0.3599   0.0605    0.0021   0.0003  -0.00013  0.00001   -0.00
 sum  20.2207   6.0709    0.1135  -0.0499  -0.01248  0.00043    -3.53 v+c    1.38
 E_band         3.49913696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0023   0.0002  -0.00000 -0.00000     0.59 s      0.02
  p    1.5606   1.5397    0.0055  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9457   0.3653   -0.0055  -0.0007   0.00049 -0.00000     0.01 cor    0.02
  f    0.3527   0.0623   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum   4.0959   3.0090    0.0011  -0.0009   0.00043  0.00000     0.61 v+c    0.62
 E_band         1.26769932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0022  -0.0001  -0.00000  0.00000    -0.26 s      0.11
  p    2.2120   0.7197    0.0028  -0.0006  -0.00013  0.00001     0.01 ns    -0.00
  d   12.4557   2.5913    0.1075  -0.0010  -0.00479  0.00006     0.02 cor    0.11
  f    0.3845   0.0685   -0.0010  -0.0002   0.00005 -0.00000    0.00
 sum  15.2767   3.9325    0.1114  -0.0019  -0.00487  0.00007    -0.22 v+c   -0.12
 E_band         2.16564042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0022   0.0001  -0.00000 -0.00000     0.54 s     -0.93
  p    2.1075   0.7788    0.0033  -0.0004  -0.00014  0.00001     0.01 ns     0.00
  d   17.1934   3.5856    0.1873   0.0093  -0.00553 -0.00023    -0.10 cor   -0.93
  f    0.3690   0.0654   -0.0010  -0.0002   0.00005 -0.00000    0.00
 sum  19.8959   5.0237    0.1917   0.0088  -0.00562 -0.00023     0.45 v+c   -0.48
 E_band         2.80909465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0021   0.0010  -0.00000 -0.00000     5.83 s    -10.05
  p    2.0898   0.8112    0.0017   0.0010  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2187   4.6074    0.1580   0.0987   0.03498 -0.00131    -0.92 cor  -10.00
  f    0.3544   0.0625   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  23.8942   6.1041    0.1610   0.1005   0.03493 -0.00132     4.90 v+c   -5.10
 E_band         3.45949168 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3327   9.0000             0.0065           -0.00019
 E_band         4.88609413 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971690040277677     
 <SCF>:   QEL    21.898316805203134     
 <SCF>:   QEL    22.991715716896348     
 <SCF>:   QEL    24.070919170331322     
 <SCF>:   QEL    13.009006010708607     
 <SCF>:   QEL    21.932546718103872     
 <SCF>:   QEL    23.023737495289613     
 <SCF>:   QEL    24.104136576650625     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00607   0.00425
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10414   0.10414  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107291

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750820
 *******************************************************************************

     rms-error for type  1:  V =  3.0808D-05     B =  1.7899D-05
     rms-error for type  2:  V =  6.0037D-05     B =  3.1523D-05
     rms-error for type  3:  V =  5.4259D-05     B =  1.0548D-04
     rms-error for type  4:  V =  1.5234D-05     B =  1.0030D-04
     rms-error for type  5:  V =  5.0792D-05     B =  1.4737D-05
     rms-error for type  6:  V =  7.0126D-05     B =  2.3083D-05
     rms-error for type  7:  V =  2.2872D-05     B =  6.7275D-05
     rms-error for type  8:  V =  1.6893D-04     B =  2.7374D-04
     iter.  67     average:  V =  1.6893D-04     B =  2.7374D-04

     execution time for last iteration        11.928 sec


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


 *******************************************************************************
  67 ERR 0.169E-03 0.274E-03 EF  0.69874 -0.00000 D  31.333 M   0.0065  -0.0002
     ETOT      -3090.30107291    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389298     2     2    core     -
          Al     1  13   2  s  1/2      -6.752296     2     4    core     -
          Al     1  13   2  p  1/2      -3.995394
          Al     1  13   2  p  3/2      -3.963069     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625122     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135860     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691696
          Ti     2  22   2  p  3/2     -31.268696     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372751     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688719
          Ti     2  22   3  p  3/2      -1.640605     6    18    core     -

          V      3  23   1  s  1/2    -392.033581     2     2    core     -
          V      3  23   2  s  1/2     -42.988942     2     4    core     -
          V      3  23   2  p  1/2     -36.113297
          V      3  23   2  p  3/2     -35.593005     6    10    core     -
          V      3  23   3  s  1/2      -3.935463     2    12    core     -
          V      3  23   3  p  1/2      -2.079207
          V      3  23   3  p  3/2      -2.017766     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205855     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051067     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739302
          Cr     4  24   2  p  3/2     -40.105708     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490494     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460155
          Cr     4  24   3  p  3/2      -2.383441     6    18    core     -

          Al     5  13   1  s  1/2    -109.408728     2     2    core     -
          Al     5  13   2  s  1/2      -6.766660     2     4    core     -
          Al     5  13   2  p  1/2      -4.009928
          Al     5  13   2  p  3/2      -3.977577     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645715     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158192     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713836
          Ti     6  22   2  p  3/2     -31.290845     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389885     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704492
          Ti     6  22   3  p  3/2      -1.656243     6    18    core     -

          V      7  23   1  s  1/2    -392.053183     2     2    core     -
          V      7  23   2  s  1/2     -43.009056     2     4    core     -
          V      7  23   2  p  1/2     -36.133344
          V      7  23   2  p  3/2     -35.613054     6    10    core     -
          V      7  23   3  s  1/2      -3.952146     2    12    core     -
          V      7  23   3  p  1/2      -2.094957
          V      7  23   3  p  3/2      -2.033407     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218555     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063015     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751307
          Cr     8  24   2  p  3/2     -40.117708     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501089     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470235
          Cr     8  24   3  p  3/2      -2.393455     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930249      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38929401       345271.887     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230048       -23338.534    -1.000
   1   2s1/2  1/2  -1   3      -6.75229109        23338.531     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307412        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307045        -1181.744    -0.333
   1   2p1/2 -1/2   1   5      -3.99539246        -6005.428     0.333
   1   2p3/2  1/2  -2   3      -3.96306678         1181.071     0.333
   1   2p1/2  1/2   1   3      -3.99539612         6006.101    -0.333
   1   2p3/2  3/2  -2   2      -3.96306311         3544.221     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    -355.62512296     -1761355.365    -0.992
   2   1s1/2  1/2  -1   2    -355.62512154      1761355.370     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589939      -154129.573    -0.999
   2   2s1/2  1/2  -1   3     -38.13582130       154129.993     0.999
                                                      0.420    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872689       -25846.378    -0.998
   2   2p3/2 -1/2  -2   3     -31.26870619        -8616.531    -0.333
   2   2p1/2 -1/2   1   5     -31.69168542       -45066.983     0.332
   2   2p3/2  1/2  -2   3     -31.26868550         8614.412     0.333
   2   2p1/2  1/2   1   3     -31.69170572        45069.029    -0.332
   2   2p3/2  3/2  -2   2     -31.26866480        25846.449     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37286312       -21224.957    -1.000
   2   3s1/2  1/2  -1   3      -3.37263828        21224.870     1.000
                                                     -0.087     0.000

   2   3p3/2 -3/2  -2  14      -1.64071544        -2967.236    -1.000
   2   3p3/2 -1/2  -2   4      -1.64064165         -992.922    -0.329
   2   3p1/2 -1/2   1   5      -1.68868233        -5184.722     0.329
   2   3p3/2  1/2  -2   3      -1.64056809          985.279     0.337
   2   3p1/2  1/2   1   3      -1.68875604         5192.387    -0.337
   2   3p3/2  3/2  -2   3      -1.64049475         2967.212     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.335
                                      (S)             0.338
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000144

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03358277     -2023733.345    -0.991
   3   1s1/2  1/2  -1   2    -392.03357947      2023733.414     0.991
                                                      0.069    -0.000

   3   2s1/2 -1/2  -1   7     -42.98919942      -180156.604    -0.998
   3   2s1/2  1/2  -1   3     -42.98868467       180159.434     0.998
                                                      2.830    -0.000

   3   2p3/2 -3/2  -2   9     -35.59320765       -30275.868    -0.998
   3   2p3/2 -1/2  -2   3     -35.59307244       -10098.633    -0.332
   3   2p1/2 -1/2   1   5     -36.11323124       -53007.140     0.331
   3   2p3/2  1/2  -2   3     -35.59293730        10085.454     0.333
   3   2p1/2  1/2   1   3     -36.11336357        53019.834    -0.332
   3   2p3/2  3/2  -2   3     -35.59280222        30276.347     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93613112       -25390.730    -1.000
   3   3s1/2  1/2  -1   3      -3.93479417        25389.840     1.000
                                                     -0.890     0.000

   3   3p3/2 -3/2  -2  14      -2.01841990        -3599.885    -1.000
   3   3p3/2 -1/2  -2   4      -2.01797771        -1222.134    -0.314
   3   3p1/2 -1/2   1   5      -2.07899445        -6300.748     0.314
   3   3p3/2  1/2  -2   3      -2.01754185         1179.057     0.352
   3   3p1/2  1/2   1   3      -2.07943163         6344.030    -0.352
   3   3p3/2  3/2  -2   3      -2.01711206         3599.675     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.998
                                      (S)             2.009
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000383

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20586035     -2312159.692    -0.990
   4   1s1/2  1/2  -1   2    -430.20584988      2312159.917     0.990
                                                      0.225    -0.000

   4   2s1/2 -1/2  -1   7     -48.05173835      -209105.576    -0.998
   4   2s1/2  1/2  -1   3     -48.05039614       209113.032     0.998
                                                      7.456    -0.000

   4   2p3/2 -3/2  -2   9     -40.10623443       -35185.944    -0.998
   4   2p3/2 -1/2  -2   3     -40.10588315       -11745.236    -0.331
   4   2p1/2 -1/2   1   5     -40.73913044       -61867.430     0.330
   4   2p3/2  1/2  -2   3     -40.10553225        11712.560     0.334
   4   2p1/2  1/2   1   3     -40.73947362        61898.828    -0.333
   4   2p3/2  3/2  -2   3     -40.10518172        35187.203     0.998
                                                     -0.019    -0.000

   4   3s1/2 -1/2  -1  11      -4.49207013       -29942.448    -1.000
   4   3s1/2  1/2  -1   3      -4.48891701        29939.220     1.000
                                                     -3.228     0.000

   4   3p3/2 -3/2  -2  14      -2.38497372        -4285.036    -1.000
   4   3p3/2 -1/2  -2   4      -2.38392430        -1479.240    -0.297
   4   3p1/2 -1/2   1   5      -2.45966941        -7511.385     0.297
   4   3p3/2  1/2  -2   4      -2.38290330         1382.836     0.368
   4   3p1/2  1/2   1   4      -2.46069506         7608.517    -0.368
   4   3p3/2  3/2  -2   3      -2.38190853         4284.308     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.433
                                      (S)             4.453
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000359

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872614      -345274.861    -0.997
   5   1s1/2  1/2  -1   2    -109.40872944       345274.868     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665841       -23349.220    -1.000
   5   2s1/2  1/2  -1   2      -6.76666063        23349.228     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757570        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757645        -1182.190    -0.333
   5   2p1/2 -1/2   1   5      -4.00992798        -6010.125     0.333
   5   2p3/2  1/2  -2   3      -3.97757721         1182.329     0.333
   5   2p1/2  1/2   1   3      -4.00992722         6009.985    -0.333
   5   2p3/2  3/2  -2   2      -3.97757797         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64571701     -1761353.941    -0.992
   6   1s1/2  1/2  -1   2    -355.64571233      1761353.962     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819657      -154128.862    -0.999
   6   2s1/2  1/2  -1   2     -38.15818664       154128.894     0.999
                                                      0.031    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084997       -25845.951    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084670        -8615.485    -0.333
   6   2p1/2 -1/2   1   5     -31.71383398       -45067.018     0.332
   6   2p3/2  1/2  -2   3     -31.29084344         8615.150     0.333
   6   2p1/2  1/2   1   3     -31.71383722        45067.349    -0.332
   6   2p3/2  3/2  -2   2     -31.29084017        25845.956     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38990247       -21253.721    -1.000
   6   3s1/2  1/2  -1   3      -3.38986808        21253.760     1.000
                                                      0.039    -0.000

   6   3p3/2 -3/2  -2  14      -1.65626159        -2973.863    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624901         -991.943    -0.333
   6   3p1/2 -1/2   1   5      -1.70448586        -5199.265     0.332
   6   3p3/2  1/2  -2   3      -1.65623642          990.639     0.334
   6   3p1/2  1/2   1   3      -1.70449835         5200.553    -0.334
   6   3p3/2  3/2  -2   3      -1.65622385         2973.878     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05318485     -2023733.607    -0.991
   7   1s1/2  1/2  -1   2    -392.05318197      2023733.591     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.00894050      -180158.745    -0.998
   7   2s1/2  1/2  -1   3     -43.00917069       180157.459     0.998
                                                     -1.287     0.000

   7   2p3/2 -3/2  -2   9     -35.61296421       -30276.105    -0.998
   7   2p3/2 -1/2  -2   3     -35.61302406       -10089.081    -0.333
   7   2p1/2 -1/2   1   5     -36.13337318       -53016.093     0.332
   7   2p3/2  1/2  -2   3     -35.61308392        10094.919     0.332
   7   2p1/2  1/2   1   3     -36.13331461        53010.477    -0.331
   7   2p3/2  3/2  -2   3     -35.61314380        30275.886     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95185022       -25411.892    -1.000
   7   3s1/2  1/2  -1   3      -3.95244228        25412.334     1.000
                                                      0.442    -0.000

   7   3p3/2 -3/2  -2  14      -2.03311899        -3605.040    -1.000
   7   3p3/2 -1/2  -2   4      -2.03330991        -1192.340    -0.342
   7   3p1/2 -1/2   1   5      -2.09505464        -6341.507     0.341
   7   3p3/2  1/2  -2   3      -2.03350201         1211.316     0.325
   7   3p1/2  1/2   1   3      -2.09486187         6322.424    -0.325
   7   3p3/2  3/2  -2   3      -2.03369532         3605.149     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.856
                                      (S)            -0.861
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000121

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21854874     -2312162.294    -0.990
   8   1s1/2  1/2  -1   2    -430.21856183      2312161.850     0.990
                                                     -0.444     0.000

   8   2s1/2 -1/2  -1   7     -48.06164725      -209117.964    -0.998
   8   2s1/2  1/2  -1   3     -48.06438272       209102.731     0.998
                                                    -15.233     0.000

   8   2p3/2 -3/2  -2   9     -40.11663714       -35188.121    -0.998
   8   2p3/2 -1/2  -2   4     -40.11734978       -11695.857    -0.336
   8   2p1/2 -1/2   1   5     -40.75165826       -61915.410     0.335
   8   2p3/2  1/2  -2   3     -40.11806398        11762.363     0.330
   8   2p1/2  1/2   1   3     -40.75095986        61851.516    -0.329
   8   2p3/2  3/2  -2   3     -40.11877976        35185.548     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49788084       -29948.925    -1.000
   8   3s1/2  1/2  -1   3      -4.50429645        29955.550     1.000
                                                      6.625    -0.000

   8   3p3/2 -3/2  -2  14      -2.39033742        -4286.964    -1.000
   8   3p3/2 -1/2  -2   4      -2.39230582        -1342.606    -0.402
   8   3p1/2 -1/2   1   5      -2.47138867        -7655.284     0.402
   8   3p3/2  1/2  -2   4      -2.39437793         1539.066     0.258
   8   3p1/2  1/2   1   4      -2.46930701         7457.327    -0.258
   8   3p3/2  3/2  -2   3      -2.39657208         4288.462     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.012
                                      (S)            -9.052
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000616


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321192780
                  INT       -0.0321192780     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000599362
                  INT       -0.0000599362     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014584
                  INT        0.0000014584     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280518635
                  INT       -0.0280518635     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001147335
                  INT       -0.0001147335     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000383325
                  INT       -0.0000383325     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032104570
                  INT       -0.0032104570     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012873652
                  INT       -0.0012873652     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000274652
                  INT        0.0000274652     RAT   1.0000000000
 IT   4  charge   DNS        0.0132875320
                  INT        0.0132875320     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016010078
                  INT       -0.0016010078     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000016779
                  INT       -0.0000016779     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326991641
                  INT       -0.0326991641     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000613484
                  INT       -0.0000613484     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001135
                  INT       -0.0000001135     RAT   0.9999999999
 IT   6  charge   DNS       -0.0482373235
                  INT       -0.0482373235     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003114374
                  INT       -0.0003114374     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000090465
                  INT        0.0000090465     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396022843
                  INT       -0.0396022843     RAT   1.0000000000
 IT   7  spin     DNS        0.0001176494
                  INT        0.0001176494     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000279665
                  INT       -0.0000279665     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220791126
                  INT       -0.0220791126     RAT   1.0000000000
 IT   8  spin     DNS        0.0023947522
                  INT        0.0023947522     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001190070
                  INT       -0.0001190070     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000340474
 <SCF>:     TOTDOSEF    31.3325307337  TOTDOSEFX   31.3325307337

 <CHRDNS>:  TOTNOS       9.0000340474  DQ           0.0000340474
 <CHRDNS>:  TOTDOS      31.3325307337  TOTDOSX     31.3325307337


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003405 els.
 E_F CORRECTION     -0.00000109
 NEW FERMI ENERGY    0.69874244


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0004  -0.0002  -0.00000  0.00000    -0.73 s      0.00
  p    1.6247   1.5356    0.0042  -0.0004   0.00022 -0.00001    -0.00 ns     0.00
  d    1.5438   0.3248    0.0097   0.0004  -0.00063 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0021   0.0003  -0.00015  0.00000   -0.00
 sum   3.6845   2.9717    0.0163  -0.0000  -0.00057 -0.00001    -0.74 v+c   -0.74
 E_band         1.28616088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0002   0.00000  0.00000    -0.90 s      0.34
  p    2.7373   0.6657   -0.0094  -0.0001   0.00009 -0.00002    -0.02 ns    -0.00
  d   16.9897   2.6026   -0.2429  -0.0034   0.01116 -0.00016    -0.02 cor    0.34
  f    0.3878   0.0666    0.0021   0.0003  -0.00012  0.00001   -0.00
 sum  20.2953   3.8983   -0.2503  -0.0034   0.01113 -0.00017    -0.94 v+c   -0.61
 E_band         2.21299997 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0004  -0.00000  0.00000    -2.08 s      2.01
  p    2.5588   0.7313   -0.0058  -0.0005   0.00013 -0.00001    -0.01 ns    -0.01
  d   18.2095   3.5910   -0.1493  -0.0201   0.00458  0.00029     0.15 cor    2.00
  f    0.3736   0.0634    0.0020   0.0002  -0.00012  0.00001   -0.00
 sum  21.3174   4.9917   -0.1530  -0.0207   0.00458  0.00028    -1.95 v+c    0.05
 E_band         2.86276976 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0006  -0.00000  0.00000    -3.51 s      4.45
  p    2.4970   0.7718   -0.0041  -0.0008   0.00014 -0.00001     0.00 ns    -0.02
  d   17.1884   4.5998    0.1043  -0.0439  -0.01132  0.00039     0.33 cor    4.43
  f    0.3599   0.0605    0.0019   0.0002  -0.00012  0.00000   -0.00
 sum  20.2205   6.0709    0.1023  -0.0451  -0.01130  0.00039    -3.18 v+c    1.25
 E_band         3.49913651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0021   0.0002  -0.00000 -0.00000     0.54 s      0.01
  p    1.5606   1.5397    0.0050  -0.0001  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0050  -0.0006   0.00045 -0.00000     0.01 cor    0.01
  f    0.3527   0.0623   -0.0010  -0.0002   0.00005 -0.00000    0.00
 sum   4.0958   3.0090    0.0011  -0.0008   0.00039  0.00000     0.55 v+c    0.57
 E_band         1.26769654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0020  -0.0001  -0.00000  0.00000    -0.23 s      0.09
  p    2.2119   0.7197    0.0026  -0.0005  -0.00012  0.00001     0.01 ns    -0.00
  d   12.4553   2.5913    0.0974  -0.0009  -0.00433  0.00006     0.02 cor    0.09
  f    0.3845   0.0685   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  15.2761   3.9325    0.1011  -0.0017  -0.00440  0.00006    -0.20 v+c   -0.11
 E_band         2.16563576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0020   0.0001  -0.00000 -0.00000     0.50 s     -0.86
  p    2.1075   0.7788    0.0030  -0.0003  -0.00012  0.00000     0.01 ns     0.00
  d   17.1928   3.5856    0.1698   0.0085  -0.00499 -0.00021    -0.09 cor   -0.86
  f    0.3690   0.0654   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  19.8952   5.0237    0.1739   0.0080  -0.00507 -0.00021     0.42 v+c   -0.44
 E_band         2.80908780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0019   0.0009  -0.00000 -0.00000     5.26 s     -9.05
  p    2.0897   0.8112    0.0016   0.0009  -0.00010 -0.00000    -0.02 ns     0.04
  d   21.2214   4.6075    0.1433   0.0890   0.03151 -0.00119    -0.83 cor   -9.01
  f    0.3544   0.0625   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  23.8968   6.1042    0.1460   0.0906   0.03146 -0.00119     4.42 v+c   -4.59
 E_band         3.45952101 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0058           -0.00017
 E_band         4.88609330 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971687171672050     
 <SCF>:   QEL    21.898311241850063     
 <SCF>:   QEL    22.991711673797020     
 <SCF>:   QEL    24.070914829753061     
 <SCF>:   QEL    13.009005095465213     
 <SCF>:   QEL    21.932544890015869     
 <SCF>:   QEL    23.023736220401684     
 <SCF>:   QEL    24.104157850729440     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831   0.00000    1  -0.00608   0.00426
       2   721  22  21.89831  -0.10169   0.00000    1  -0.00608   0.00426
       3   721  23  22.99171  -0.00829  -0.00000    1  -0.00608   0.00426
       4   721  24  24.07091   0.07091   0.00000    1  -0.00608   0.00426
       5   721  13  13.00901   0.00901  -0.00000    2   0.00608  -0.00426
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02374   0.02374   0.00000    2   0.00608  -0.00426
       8   721  24  24.10416   0.10416   0.00000    2   0.00608  -0.00426

     total energy       -3090.30107300

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.1098D-05     B =  2.2678D-05
     rms-error for type  2:  V =  9.7482D-05     B =  3.8578D-05
     rms-error for type  3:  V =  6.3494D-05     B =  1.1905D-04
     rms-error for type  4:  V =  4.4462D-05     B =  8.3706D-05
     rms-error for type  5:  V =  8.4963D-05     B =  1.1763D-05
     rms-error for type  6:  V =  1.1115D-04     B =  1.4510D-05
     rms-error for type  7:  V =  5.6045D-05     B =  7.0037D-05
     rms-error for type  8:  V =  3.2034D-04     B =  2.5018D-04
     iter.  68     average:  V =  3.2034D-04     B =  2.5018D-04

     execution time for last iteration        11.950 sec


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


 *******************************************************************************
  68 ERR 0.320E-03 0.250E-03 EF  0.69874 -0.00000 D  31.333 M   0.0058  -0.0002
     ETOT      -3090.30107300    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389298     2     2    core     -
          Al     1  13   2  s  1/2      -6.752296     2     4    core     -
          Al     1  13   2  p  1/2      -3.995394
          Al     1  13   2  p  3/2      -3.963068     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625120     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135859     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691694
          Ti     2  22   2  p  3/2     -31.268694     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640605     6    18    core     -

          V      3  23   1  s  1/2    -392.033580     2     2    core     -
          V      3  23   2  s  1/2     -42.988941     2     4    core     -
          V      3  23   2  p  1/2     -36.113296
          V      3  23   2  p  3/2     -35.593004     6    10    core     -
          V      3  23   3  s  1/2      -3.935462     2    12    core     -
          V      3  23   3  p  1/2      -2.079207
          V      3  23   3  p  3/2      -2.017766     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205854     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051066     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739301
          Cr     4  24   2  p  3/2     -40.105707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490493     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460155
          Cr     4  24   3  p  3/2      -2.383441     6    18    core     -

          Al     5  13   1  s  1/2    -109.408727     2     2    core     -
          Al     5  13   2  s  1/2      -6.766659     2     4    core     -
          Al     5  13   2  p  1/2      -4.009927
          Al     5  13   2  p  3/2      -3.977576     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645714     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158191     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713835
          Ti     6  22   2  p  3/2     -31.290844     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389885     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704492
          Ti     6  22   3  p  3/2      -1.656242     6    18    core     -

          V      7  23   1  s  1/2    -392.053183     2     2    core     -
          V      7  23   2  s  1/2     -43.009055     2     4    core     -
          V      7  23   2  p  1/2     -36.133343
          V      7  23   2  p  3/2     -35.613054     6    10    core     -
          V      7  23   3  s  1/2      -3.952146     2    12    core     -
          V      7  23   3  p  1/2      -2.094957
          V      7  23   3  p  3/2      -2.033407     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218554     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063015     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751307
          Cr     8  24   2  p  3/2     -40.117708     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501089     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470235
          Cr     8  24   3  p  3/2      -2.393455     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930207      -345271.881    -0.997
   1   1s1/2  1/2  -1   2    -109.38929360       345271.887     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230030       -23338.534    -1.000
   1   2s1/2  1/2  -1   3      -6.75229093        23338.530     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307393        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307027        -1181.743    -0.333
   1   2p1/2 -1/2   1   5      -3.99539228        -6005.429     0.333
   1   2p3/2  1/2  -2   3      -3.96306660         1181.071     0.333
   1   2p1/2  1/2   1   3      -3.99539594         6006.100    -0.333
   1   2p3/2  3/2  -2   2      -3.96306294         3544.221     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    -355.62512077     -1761355.364    -0.992
   2   1s1/2  1/2  -1   2    -355.62511936      1761355.369     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589785      -154129.572    -0.999
   2   2s1/2  1/2  -1   3     -38.13581997       154129.991     0.999
                                                      0.419    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872528       -25846.377    -0.998
   2   2p3/2 -1/2  -2   3     -31.26870464        -8616.528    -0.333
   2   2p1/2 -1/2   1   5     -31.69168392       -45066.985     0.332
   2   2p3/2  1/2  -2   3     -31.26868400         8614.415     0.333
   2   2p1/2  1/2   1   3     -31.69170416        45069.025    -0.332
   2   2p3/2  3/2  -2   2     -31.26866336        25846.449     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37286226       -21224.955    -1.000
   2   3s1/2  1/2  -1   3      -3.37263804        21224.868     1.000
                                                     -0.087     0.000

   2   3p3/2 -3/2  -2  14      -1.64071463        -2967.236    -1.000
   2   3p3/2 -1/2  -2   4      -1.64064105         -992.911    -0.329
   2   3p1/2 -1/2   1   5      -1.68868192        -5184.732     0.329
   2   3p3/2  1/2  -2   3      -1.64056769          985.289     0.337
   2   3p1/2  1/2   1   3      -1.68875543         5192.376    -0.337
   2   3p3/2  3/2  -2   3      -1.64049456         2967.212     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.334
                                      (S)             0.337
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000144

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03358136     -2023733.344    -0.991
   3   1s1/2  1/2  -1   2    -392.03357806      2023733.413     0.991
                                                      0.069    -0.000

   3   2s1/2 -1/2  -1   7     -42.98919791      -180156.607    -0.998
   3   2s1/2  1/2  -1   3     -42.98868449       180159.429     0.998
                                                      2.823    -0.000

   3   2p3/2 -3/2  -2   9     -35.59320621       -30275.869    -0.998
   3   2p3/2 -1/2  -2   3     -35.59307135       -10098.616    -0.332
   3   2p1/2 -1/2   1   5     -36.11323049       -53007.156     0.331
   3   2p3/2  1/2  -2   3     -35.59293656        10085.471     0.333
   3   2p1/2  1/2   1   3     -36.11336248        53019.817    -0.332
   3   2p3/2  3/2  -2   3     -35.59280183        30276.346     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93612915       -25390.728    -1.000
   3   3s1/2  1/2  -1   3      -3.93479567        25389.840     1.000
                                                     -0.888     0.000

   3   3p3/2 -3/2  -2  14      -2.01841800        -3599.885    -1.000
   3   3p3/2 -1/2  -2   4      -2.01797697        -1222.074    -0.314
   3   3p1/2 -1/2   1   5      -2.07899478        -6300.807     0.314
   3   3p3/2  1/2  -2   3      -2.01754224         1179.109     0.352
   3   3p1/2  1/2   1   3      -2.07943082         6343.977    -0.352
   3   3p3/2  3/2  -2   3      -2.01711355         3599.675     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.993
                                      (S)             2.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000382

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20585873     -2312159.692    -0.990
   4   1s1/2  1/2  -1   2    -430.20584829      2312159.916     0.990
                                                      0.224    -0.000

   4   2s1/2 -1/2  -1   7     -48.05173543      -209105.585    -0.998
   4   2s1/2  1/2  -1   3     -48.05039741       209113.019     0.998
                                                      7.433    -0.000

   4   2p3/2 -3/2  -2   9     -40.10623188       -35185.946    -0.998
   4   2p3/2 -1/2  -2   3     -40.10588169       -11745.185    -0.331
   4   2p1/2 -1/2   1   5     -40.73913005       -61867.478     0.330
   4   2p3/2  1/2  -2   3     -40.10553188        11712.610     0.334
   4   2p1/2  1/2   1   3     -40.73947215        61898.779    -0.333
   4   2p3/2  3/2  -2   3     -40.10518244        35187.200     0.998
                                                     -0.019    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206507       -29942.442    -1.000
   4   3s1/2  1/2  -1   3      -4.48892178        29939.224     1.000
                                                     -3.218     0.000

   4   3p3/2 -3/2  -2  14      -2.38496881        -4285.034    -1.000
   4   3p3/2 -1/2  -2   4      -2.38392275        -1479.072    -0.297
   4   3p1/2 -1/2   1   5      -2.45967070        -7511.554     0.297
   4   3p3/2  1/2  -2   4      -2.38290493         1382.969     0.368
   4   3p1/2  1/2   1   4      -2.46069316         7608.383    -0.368
   4   3p3/2  3/2  -2   3      -2.38191317         4284.308     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.419
                                      (S)             4.439
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000358

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872557      -345274.861    -0.997
   5   1s1/2  1/2  -1   2    -109.40872885       345274.868     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76665797       -23349.220    -1.000
   5   2s1/2  1/2  -1   2      -6.76666017        23349.228     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757526        -3546.778    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757601        -1182.191    -0.333
   5   2p1/2 -1/2   1   5      -4.00992753        -6010.125     0.333
   5   2p3/2  1/2  -2   3      -3.97757676         1182.329     0.333
   5   2p1/2  1/2   1   3      -4.00992677         6009.986    -0.333
   5   2p3/2  3/2  -2   2      -3.97757751         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64571589     -1761353.940    -0.992
   6   1s1/2  1/2  -1   2    -355.64571123      1761353.961     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819593      -154128.861    -0.999
   6   2s1/2  1/2  -1   2     -38.15818592       154128.893     0.999
                                                      0.032    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084927       -25845.951    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084598        -8615.486    -0.333
   6   2p1/2 -1/2   1   5     -31.71383323       -45067.017     0.332
   6   2p3/2  1/2  -2   3     -31.29084269         8615.149     0.333
   6   2p1/2  1/2   1   3     -31.71383650        45067.350    -0.332
   6   2p3/2  3/2  -2   2     -31.29083940        25845.955     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38990232       -21253.721    -1.000
   6   3s1/2  1/2  -1   3      -3.38986770        21253.759     1.000
                                                      0.039    -0.000

   6   3p3/2 -3/2  -2  14      -1.65626146        -2973.863    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624880         -991.947    -0.333
   6   3p1/2 -1/2   1   5      -1.70448557        -5199.261     0.332
   6   3p3/2  1/2  -2   3      -1.65623614          990.635     0.334
   6   3p1/2  1/2   1   3      -1.70449814         5200.557    -0.334
   6   3p3/2  3/2  -2   3      -1.65622349         2973.878     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05318414     -2023733.606    -0.991
   7   1s1/2  1/2  -1   2    -392.05318126      2023733.590     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.00893995      -180158.745    -0.998
   7   2s1/2  1/2  -1   3     -43.00917048       180157.457     0.998
                                                     -1.289     0.000

   7   2p3/2 -3/2  -2   9     -35.61296367       -30276.105    -0.998
   7   2p3/2 -1/2  -2   3     -35.61302360       -10089.077    -0.333
   7   2p1/2 -1/2   1   5     -36.13337281       -53016.096     0.332
   7   2p3/2  1/2  -2   3     -35.61308355        10094.923     0.332
   7   2p1/2  1/2   1   3     -36.13331415        53010.472    -0.331
   7   2p3/2  3/2  -2   3     -35.61314352        30275.886     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95184966       -25411.891    -1.000
   7   3s1/2  1/2  -1   3      -3.95244261        25412.334     1.000
                                                      0.443    -0.000

   7   3p3/2 -3/2  -2  14      -2.03311845        -3605.040    -1.000
   7   3p3/2 -1/2  -2   4      -2.03330965        -1192.326    -0.342
   7   3p1/2 -1/2   1   5      -2.09505468        -6341.521     0.341
   7   3p3/2  1/2  -2   3      -2.03350204         1211.330     0.325
   7   3p1/2  1/2   1   3      -2.09486161         6322.409    -0.325
   7   3p3/2  3/2  -2   3      -2.03369565         3605.149     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.857
                                      (S)            -0.862
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000121

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21854778     -2312162.292    -0.990
   8   1s1/2  1/2  -1   2    -430.21856083      2312161.850     0.990
                                                     -0.443     0.000

   8   2s1/2 -1/2  -1   7     -48.06165103      -209117.940    -0.998
   8   2s1/2  1/2  -1   3     -48.06437861       209102.752     0.998
                                                    -15.189     0.000

   8   2p3/2 -3/2  -2   9     -40.11663997       -35188.116    -0.998
   8   2p3/2 -1/2  -2   4     -40.11735056       -11695.952    -0.336
   8   2p1/2 -1/2   1   5     -40.75165697       -61915.318     0.335
   8   2p3/2  1/2  -2   3     -40.11806270        11762.266     0.330
   8   2p1/2  1/2   1   3     -40.75096059        61851.608    -0.329
   8   2p3/2  3/2  -2   3     -40.11877641        35185.551     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49789045       -29948.934    -1.000
   8   3s1/2  1/2  -1   3      -4.50428755        29955.540     1.000
                                                      6.606    -0.000

   8   3p3/2 -3/2  -2  14      -2.39034676        -4286.966    -1.000
   8   3p3/2 -1/2  -2   4      -2.39230979        -1342.825    -0.402
   8   3p1/2 -1/2   1   5      -2.47138538        -7655.063     0.402
   8   3p3/2  1/2  -2   4      -2.39437596         1538.714     0.258
   8   3p1/2  1/2   1   4      -2.46930970         7457.680    -0.258
   8   3p3/2  3/2  -2   3      -2.39656344         4288.460     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -8.986
                                      (S)            -9.026
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000614


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321190937
                  INT       -0.0321190937     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000598024
                  INT       -0.0000598024     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014554
                  INT        0.0000014554     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280530961
                  INT       -0.0280530961     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001141994
                  INT       -0.0001141994     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000382448
                  INT       -0.0000382448     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032110156
                  INT       -0.0032110156     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012838018
                  INT       -0.0012838018     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000273806
                  INT        0.0000273806     RAT   1.0000000000
 IT   4  charge   DNS        0.0132880035
                  INT        0.0132880035     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015966343
                  INT       -0.0015966343     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000016701
                  INT       -0.0000016701     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326990775
                  INT       -0.0326990775     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000611858
                  INT       -0.0000611858     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001135
                  INT       -0.0000001135     RAT   1.0000000003
 IT   6  charge   DNS       -0.0482372783
                  INT       -0.0482372783     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003107259
                  INT       -0.0003107259     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000090241
                  INT        0.0000090241     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396019769
                  INT       -0.0396019769     RAT   1.0000000000
 IT   7  spin     DNS        0.0001175678
                  INT        0.0001175678     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000279207
                  INT       -0.0000279207     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220784655
                  INT       -0.0220784655     RAT   1.0000000000
 IT   8  spin     DNS        0.0023876304
                  INT        0.0023876304     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001186735
                  INT       -0.0001186735     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987429
 <SCF>:     TOTDOSEF    31.3329173895  TOTDOSEFX   31.3329173895

 <CHRDNS>:  TOTNOS       8.9999987429  DQ          -0.0000012571
 <CHRDNS>:  TOTDOS      31.3329173895  TOTDOSX     31.3329173895


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000126 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69874248


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0004  -0.0002  -0.00000  0.00000    -0.73 s      0.00
  p    1.6247   1.5356    0.0042  -0.0004   0.00022 -0.00001    -0.00 ns     0.00
  d    1.5438   0.3248    0.0096   0.0004  -0.00063 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0021   0.0003  -0.00015  0.00000   -0.00
 sum   3.6845   2.9717    0.0163  -0.0000  -0.00057 -0.00001    -0.74 v+c   -0.74
 E_band         1.28616101 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0002   0.00000  0.00000    -0.89 s      0.34
  p    2.7374   0.6657   -0.0094  -0.0001   0.00009 -0.00002    -0.02 ns    -0.00
  d   16.9898   2.6026   -0.2423  -0.0034   0.01113 -0.00016    -0.02 cor    0.33
  f    0.3878   0.0666    0.0021   0.0003  -0.00012  0.00001   -0.00
 sum  20.2955   3.8983   -0.2496  -0.0034   0.01110 -0.00017    -0.94 v+c   -0.61
 E_band         2.21299749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0004  -0.00000  0.00000    -2.08 s      2.00
  p    2.5589   0.7313   -0.0058  -0.0005   0.00013 -0.00001    -0.01 ns    -0.01
  d   18.2098   3.5910   -0.1490  -0.0200   0.00457  0.00029     0.15 cor    1.99
  f    0.3736   0.0634    0.0020   0.0002  -0.00012  0.00001   -0.00
 sum  21.3177   4.9917   -0.1527  -0.0206   0.00457  0.00028    -1.94 v+c    0.05
 E_band         2.86276857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0006  -0.00000  0.00000    -3.50 s      4.44
  p    2.4971   0.7718   -0.0041  -0.0008   0.00014 -0.00001     0.00 ns    -0.02
  d   17.1888   4.5998    0.1039  -0.0437  -0.01128  0.00039     0.33 cor    4.42
  f    0.3599   0.0605    0.0019   0.0002  -0.00012  0.00000   -0.00
 sum  20.2209   6.0709    0.1019  -0.0450  -0.01127  0.00039    -3.17 v+c    1.24
 E_band         3.49913610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0021   0.0002  -0.00000 -0.00000     0.54 s      0.01
  p    1.5606   1.5397    0.0050  -0.0001  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0050  -0.0006   0.00044 -0.00000     0.01 cor    0.01
  f    0.3527   0.0623   -0.0010  -0.0002   0.00005 -0.00000    0.00
 sum   4.0958   3.0090    0.0011  -0.0008   0.00039  0.00000     0.55 v+c    0.56
 E_band         1.26769646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0019  -0.0001  -0.00000  0.00000    -0.23 s      0.09
  p    2.2120   0.7197    0.0026  -0.0005  -0.00012  0.00001     0.01 ns    -0.00
  d   12.4554   2.5913    0.0971  -0.0009  -0.00432  0.00006     0.02 cor    0.09
  f    0.3845   0.0685   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  15.2763   3.9325    0.1008  -0.0017  -0.00439  0.00006    -0.20 v+c   -0.11
 E_band         2.16563490 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0020   0.0001  -0.00000 -0.00000     0.50 s     -0.86
  p    2.1075   0.7788    0.0030  -0.0003  -0.00012  0.00000     0.01 ns     0.00
  d   17.1929   3.5856    0.1693   0.0085  -0.00498 -0.00021    -0.09 cor   -0.86
  f    0.3690   0.0654   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  19.8953   5.0237    0.1734   0.0080  -0.00505 -0.00021     0.42 v+c   -0.44
 E_band         2.80908761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0019   0.0009  -0.00000 -0.00000     5.24 s     -9.03
  p    2.0898   0.8112    0.0016   0.0009  -0.00010 -0.00000    -0.02 ns     0.04
  d   21.2216   4.6075    0.1429   0.0887   0.03142 -0.00118    -0.82 cor   -8.99
  f    0.3544   0.0625   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  23.8970   6.1042    0.1456   0.0903   0.03137 -0.00119     4.40 v+c   -4.58
 E_band         3.45952723 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3329   9.0000             0.0058           -0.00017
 E_band         4.88609377 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971687187414119     
 <SCF>:   QEL    21.898306897988977     
 <SCF>:   QEL    22.991709567860831     
 <SCF>:   QEL    24.070913544349793     
 <SCF>:   QEL    13.009004156938701     
 <SCF>:   QEL    21.932543121358080     
 <SCF>:   QEL    23.023735539833147     
 <SCF>:   QEL    24.104167517364996     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97169  -0.02831  -0.00000    1  -0.00608   0.00426
       2   721  22  21.89831  -0.10169  -0.00000    1  -0.00608   0.00426
       3   721  23  22.99171  -0.00829  -0.00000    1  -0.00608   0.00426
       4   721  24  24.07091   0.07091   0.00000    1  -0.00608   0.00426
       5   721  13  13.00900   0.00900   0.00000    2   0.00608  -0.00426
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02374   0.02374   0.00000    2   0.00608  -0.00426
       8   721  24  24.10417   0.10417  -0.00000    2   0.00608  -0.00426

     total energy       -3090.30107298

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  6.3829D-05     B =  2.2658D-05
     rms-error for type  2:  V =  1.3519D-04     B =  3.8513D-05
     rms-error for type  3:  V =  7.4904D-05     B =  1.1882D-04
     rms-error for type  4:  V =  4.7810D-05     B =  8.2648D-05
     rms-error for type  5:  V =  1.1254D-04     B =  1.1721D-05
     rms-error for type  6:  V =  1.4633D-04     B =  1.4804D-05
     rms-error for type  7:  V =  7.8220D-05     B =  7.2650D-05
     rms-error for type  8:  V =  4.2571D-04     B =  2.4975D-04
     iter.  69     average:  V =  4.2571D-04     B =  2.4975D-04

     execution time for last iteration        11.943 sec


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


 *******************************************************************************
  69 ERR 0.426E-03 0.250E-03 EF  0.69874  0.00000 D  31.333 M   0.0058  -0.0002
     ETOT      -3090.30107298    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389304     2     2    core     -
          Al     1  13   2  s  1/2      -6.752297     2     4    core     -
          Al     1  13   2  p  1/2      -3.995396
          Al     1  13   2  p  3/2      -3.963070     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625150     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135871     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691709
          Ti     2  22   2  p  3/2     -31.268709     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640605     6    18    core     -

          V      3  23   1  s  1/2    -392.033614     2     2    core     -
          V      3  23   2  s  1/2     -42.988958     2     4    core     -
          V      3  23   2  p  1/2     -36.113316
          V      3  23   2  p  3/2     -35.593023     6    10    core     -
          V      3  23   3  s  1/2      -3.935465     2    12    core     -
          V      3  23   3  p  1/2      -2.079209
          V      3  23   3  p  3/2      -2.017768     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205914     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739334
          Cr     4  24   2  p  3/2     -40.105740     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490497     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460159
          Cr     4  24   3  p  3/2      -2.383445     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766663     2     4    core     -
          Al     5  13   2  p  1/2      -4.009931
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645739     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158201     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713847
          Ti     6  22   2  p  3/2     -31.290856     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389887     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704494
          Ti     6  22   3  p  3/2      -1.656245     6    18    core     -

          V      7  23   1  s  1/2    -392.053212     2     2    core     -
          V      7  23   2  s  1/2     -43.009068     2     4    core     -
          V      7  23   2  p  1/2     -36.133359
          V      7  23   2  p  3/2     -35.613069     6    10    core     -
          V      7  23   3  s  1/2      -3.952149     2    12    core     -
          V      7  23   3  p  1/2      -2.094960
          V      7  23   3  p  3/2      -2.033410     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218623     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063053     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751350
          Cr     8  24   2  p  3/2     -40.117750     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501101     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470246
          Cr     8  24   3  p  3/2      -2.393466     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930712      -345271.888    -0.997
   1   1s1/2  1/2  -1   2    -109.38930007       345271.893     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230081       -23338.536    -1.000
   1   2s1/2  1/2  -1   2      -6.75229303        23338.533     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307443        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307139        -1181.685    -0.333
   1   2p1/2 -1/2   1   5      -3.99539404        -6005.488     0.333
   1   2p3/2  1/2  -2   3      -3.96306836         1181.129     0.333
   1   2p1/2  1/2   1   3      -3.99539707         6006.044    -0.333
   1   2p3/2  3/2  -2   2      -3.96306532         3544.222     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    -355.62515090     -1761355.388    -0.992
   2   1s1/2  1/2  -1   2    -355.62514980      1761355.392     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13590521      -154129.634    -0.999
   2   2s1/2  1/2  -1   3     -38.13583761       154129.998     0.999
                                                      0.365    -0.000

   2   2p3/2 -3/2  -2  10     -31.26873567       -25846.390    -0.998
   2   2p3/2 -1/2  -2   3     -31.26871777        -8616.390    -0.333
   2   2p1/2 -1/2   1   5     -31.69169991       -45067.134     0.332
   2   2p3/2  1/2  -2   3     -31.26869987         8614.558     0.333
   2   2p1/2  1/2   1   3     -31.69171746        45068.903    -0.332
   2   2p3/2  3/2  -2   2     -31.26868198        25846.452     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37284768       -21224.961    -1.000
   2   3s1/2  1/2  -1   3      -3.37265290        21224.886     1.000
                                                     -0.075     0.000

   2   3p3/2 -3/2  -2  14      -1.64070016        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64063625         -992.406    -0.330
   2   3p1/2 -1/2   1   5      -1.68868668        -5185.243     0.330
   2   3p3/2  1/2  -2   3      -1.64057252          985.784     0.337
   2   3p1/2  1/2   1   3      -1.68875055         5191.885    -0.337
   2   3p3/2  3/2  -2   3      -1.64050895         2967.216     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.291
                                      (S)             0.293
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000125

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03361551     -2023733.372    -0.991
   3   1s1/2  1/2  -1   2    -392.03361279      2023733.432     0.991
                                                      0.060    -0.000

   3   2s1/2 -1/2  -1   7     -42.98918254      -180156.821    -0.998
   3   2s1/2  1/2  -1   3     -42.98873371       180159.290     0.998
                                                      2.469    -0.000

   3   2p3/2 -3/2  -2   9     -35.59319972       -30275.907    -0.998
   3   2p3/2 -1/2  -2   3     -35.59308186       -10097.789    -0.332
   3   2p1/2 -1/2   1   5     -36.11325792       -53007.970     0.331
   3   2p3/2  1/2  -2   3     -35.59296404        10086.300     0.333
   3   2p1/2  1/2   1   3     -36.11337329        53019.036    -0.332
   3   2p3/2  3/2  -2   3     -35.59284628        30276.325     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93604819       -25390.690    -1.000
   3   3s1/2  1/2  -1   3      -3.93488251        25389.912     1.000
                                                     -0.778     0.000

   3   3p3/2 -3/2  -2  14      -2.01833856        -3599.875    -1.000
   3   3p3/2 -1/2  -2   4      -2.01795375        -1219.213    -0.317
   3   3p1/2 -1/2   1   5      -2.07902350        -6303.688     0.316
   3   3p3/2  1/2  -2   3      -2.01757373         1181.659     0.350
   3   3p1/2  1/2   1   3      -2.07940467         6341.422    -0.349
   3   3p3/2  3/2  -2   3      -2.01719834         3599.692     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.741
                                      (S)             1.750
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000333

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20591833     -2312159.752    -0.990
   4   1s1/2  1/2  -1   2    -430.20590936      2312159.944     0.990
                                                      0.192    -0.000

   4   2s1/2 -1/2  -1   7     -48.05166583      -209106.202    -0.998
   4   2s1/2  1/2  -1   3     -48.05052456       209112.542     0.998
                                                      6.340    -0.000

   4   2p3/2 -3/2  -2   9     -40.10618729       -35186.054    -0.998
   4   2p3/2 -1/2  -2   3     -40.10588864       -11742.784    -0.331
   4   2p1/2 -1/2   1   5     -40.73918797       -61869.817     0.330
   4   2p3/2  1/2  -2   3     -40.10559026        11714.999     0.334
   4   2p1/2  1/2   1   3     -40.73947978        61896.516    -0.333
   4   2p3/2  3/2  -2   3     -40.10529215        35187.124     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49183757       -29942.241    -1.000
   4   3s1/2  1/2  -1   3      -4.48915743        29939.489     1.000
                                                     -2.753     0.000

   4   3p3/2 -3/2  -2  14      -2.38474724        -4284.988    -1.000
   4   3p3/2 -1/2  -2   4      -2.38385890        -1471.219    -0.302
   4   3p1/2 -1/2   1   5      -2.45974237        -7519.473     0.302
   4   3p3/2  1/2  -2   4      -2.38299097         1389.299     0.363
   4   3p1/2  1/2   1   4      -2.46061427         7602.013    -0.363
   4   3p3/2  3/2  -2   3      -2.38214211         4284.367     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.762
                                      (S)             3.779
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000305

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873183      -345274.866    -0.997
   5   1s1/2  1/2  -1   2    -109.40873478       345274.872     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666232       -23349.221    -1.000
   5   2s1/2  1/2  -1   2      -6.76666437        23349.227     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757952        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97758023        -1182.195    -0.333
   5   2p1/2 -1/2   1   5      -4.00993172        -6010.121     0.333
   5   2p3/2  1/2  -2   3      -3.97758095         1182.325     0.333
   5   2p1/2  1/2   1   3      -4.00993100         6009.990    -0.333
   5   2p3/2  3/2  -2   2      -3.97758166         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64574094     -1761353.963    -0.992
   6   1s1/2  1/2  -1   2    -355.64573688      1761353.981     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820413      -154128.897    -0.999
   6   2s1/2  1/2  -1   2     -38.15819777       154128.912     0.999
                                                      0.015    -0.000

   6   2p3/2 -3/2  -2  10     -31.29085939       -25845.959    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085715        -8615.435    -0.333
   6   2p1/2 -1/2   1   5     -31.71384555       -45067.080     0.332
   6   2p3/2  1/2  -2   3     -31.29085490         8615.205     0.333
   6   2p1/2  1/2   1   3     -31.71384779        45067.309    -0.332
   6   2p3/2  3/2  -2   2     -31.29085266        25845.960     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989898       -21253.726    -1.000
   6   3s1/2  1/2  -1   3      -3.38987594        21253.761     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625790        -2973.864    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624924         -991.739    -0.333
   6   3p1/2 -1/2   1   5      -1.70449001        -5199.469     0.333
   6   3p3/2  1/2  -2   3      -1.65624058          990.842     0.334
   6   3p1/2  1/2   1   3      -1.70449860         5200.352    -0.334
   6   3p3/2  3/2  -2   3      -1.65623192         2973.878     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.067
                                      (S)             0.067
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000071

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05321346     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05321097      2023733.614     0.991
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -43.00896685      -180158.701    -0.998
   7   2s1/2  1/2  -1   3     -43.00916981       180157.567     0.998
                                                     -1.134     0.000

   7   2p3/2 -3/2  -2   9     -35.61298938       -30276.099    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304216       -10089.428    -0.333
   7   2p1/2 -1/2   1   5     -36.13338442       -53015.774     0.332
   7   2p3/2  1/2  -2   3     -35.61309495        10094.576     0.332
   7   2p1/2  1/2   1   3     -36.13333277        53010.822    -0.331
   7   2p3/2  3/2  -2   2     -35.61314775        30275.907     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95188828       -25411.926    -1.000
   7   3s1/2  1/2  -1   3      -3.95241045        25412.315     1.000
                                                      0.389    -0.000

   7   3p3/2 -3/2  -2  14      -2.03315604        -3605.049    -1.000
   7   3p3/2 -1/2  -2   4      -2.03332456        -1193.431    -0.341
   7   3p1/2 -1/2   1   5      -2.09504609        -6340.413     0.340
   7   3p3/2  1/2  -2   3      -2.03349400         1210.168     0.326
   7   3p1/2  1/2   1   3      -2.09487605         6323.582    -0.326
   7   3p3/2  3/2  -2   3      -2.03366439         3605.144     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.756
                                      (S)            -0.759
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000107

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21861743     -2312162.300    -0.990
   8   1s1/2  1/2  -1   2    -430.21862838      2312161.926     0.990
                                                     -0.374     0.000

   8   2s1/2 -1/2  -1   7     -48.06189943      -209116.839    -0.998
   8   2s1/2  1/2  -1   3     -48.06420715       209103.988     0.998
                                                    -12.851     0.000

   8   2p3/2 -3/2  -2   9     -40.11684651       -35187.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11744790       -11701.015    -0.335
   8   2p1/2 -1/2   1   5     -40.75164531       -61910.487     0.334
   8   2p3/2  1/2  -2   3     -40.11805041        11757.120     0.330
   8   2p1/2  1/2   1   3     -40.75105614        61856.585    -0.329
   8   2p3/2  3/2  -2   3     -40.11865404        35185.764     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49839400       -29949.497    -1.000
   8   3s1/2  1/2  -1   3      -4.50380719        29955.078     1.000
                                                      5.582    -0.000

   8   3p3/2 -3/2  -2  14      -2.39083538        -4287.092    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251041        -1354.687    -0.392
   8   3p1/2 -1/2   1   5      -2.47120552        -7643.107     0.392
   8   3p3/2  1/2  -2   4      -2.39426032         1520.328     0.270
   8   3p1/2  1/2   1   4      -2.46944757         7476.204    -0.270
   8   3p3/2  3/2  -2   3      -2.39609612         4288.355     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.610
                                      (S)            -7.643
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000520


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321199571
                  INT       -0.0321199571     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000508435
                  INT       -0.0000508435     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012377
                  INT        0.0000012377     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280440296
                  INT       -0.0280440296     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000955930
                  INT       -0.0000955930     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000324085
                  INT       -0.0000324085     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032083774
                  INT       -0.0032083774     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010968386
                  INT       -0.0010968386     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000236855
                  INT        0.0000236855     RAT   1.0000000000
 IT   4  charge   DNS        0.0132913256
                  INT        0.0132913256     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013581900
                  INT       -0.0013581900     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000012924
                  INT       -0.0000012924     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326990223
                  INT       -0.0326990223     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000519779
                  INT       -0.0000519779     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001091
                  INT       -0.0000001091     RAT   1.0000000006
 IT   6  charge   DNS       -0.0482368833
                  INT       -0.0482368833     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002643432
                  INT       -0.0002643432     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000078024
                  INT        0.0000078024     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396048911
                  INT       -0.0396048911     RAT   1.0000000000
 IT   7  spin     DNS        0.0001042986
                  INT        0.0001042986     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000238531
                  INT       -0.0000238531     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220898616
                  INT       -0.0220898616     RAT   1.0000000000
 IT   8  spin     DNS        0.0020266640
                  INT        0.0020266640     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001006538
                  INT       -0.0001006538     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000503466
 <SCF>:     TOTDOSEF    31.3322709033  TOTDOSEFX   31.3322709033

 <CHRDNS>:  TOTNOS       9.0000503466  DQ           0.0000503466
 <CHRDNS>:  TOTDOS      31.3322709033  TOTDOSX     31.3322709033


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005035 els.
 E_F CORRECTION     -0.00000161
 NEW FERMI ENERGY    0.69874087


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0003  -0.0002  -0.00000  0.00000    -0.62 s      0.00
  p    1.6246   1.5356    0.0036  -0.0003   0.00018 -0.00001    -0.00 ns     0.00
  d    1.5438   0.3248    0.0082   0.0003  -0.00053 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0018   0.0002  -0.00013  0.00000   -0.00
 sum   3.6844   2.9717    0.0139   0.0000  -0.00048 -0.00001    -0.63 v+c   -0.63
 E_band         1.28615473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.76 s      0.29
  p    2.7372   0.6657   -0.0079  -0.0001   0.00007 -0.00001    -0.02 ns    -0.00
  d   16.9889   2.6026   -0.2062  -0.0029   0.00947 -0.00013    -0.02 cor    0.29
  f    0.3878   0.0666    0.0018   0.0002  -0.00010  0.00000   -0.00
 sum  20.2944   3.8983   -0.2123  -0.0029   0.00944 -0.00014    -0.80 v+c   -0.51
 E_band         2.21299289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0003  -0.00000  0.00000    -1.79 s      1.75
  p    2.5587   0.7313   -0.0049  -0.0004   0.00010 -0.00001    -0.01 ns    -0.01
  d   18.2084   3.5910   -0.1260  -0.0173   0.00377  0.00025     0.13 cor    1.74
  f    0.3736   0.0634    0.0017   0.0002  -0.00010  0.00000   -0.00
 sum  21.3161   4.9917   -0.1290  -0.0178   0.00377  0.00025    -1.67 v+c    0.07
 E_band         2.86276064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0005  -0.00000  0.00000    -2.97 s      3.78
  p    2.4969   0.7718   -0.0034  -0.0007   0.00011 -0.00001     0.00 ns    -0.02
  d   17.1883   4.5998    0.0880  -0.0372  -0.00964  0.00033     0.28 cor    3.76
  f    0.3599   0.0605    0.0017   0.0002  -0.00010  0.00000   -0.00
 sum  20.2202   6.0709    0.0865  -0.0383  -0.00963  0.00033    -2.69 v+c    1.07
 E_band         3.49913538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0018   0.0001  -0.00000 -0.00000     0.46 s      0.01
  p    1.5605   1.5397    0.0043  -0.0001  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0042  -0.0005   0.00038 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0009  -0.0002   0.00004 -0.00000    0.00
 sum   4.0956   3.0090    0.0010  -0.0007   0.00034  0.00000     0.47 v+c    0.49
 E_band         1.26769302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0017  -0.0001  -0.00000  0.00000    -0.18 s      0.07
  p    2.2118   0.7197    0.0023  -0.0005  -0.00010  0.00001     0.01 ns    -0.00
  d   12.4547   2.5913    0.0832  -0.0007  -0.00368  0.00005     0.01 cor    0.07
  f    0.3845   0.0685   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  15.2755   3.9325    0.0864  -0.0014  -0.00374  0.00005    -0.16 v+c   -0.09
 E_band         2.16563054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0017   0.0001  -0.00000 -0.00000     0.44 s     -0.76
  p    2.1074   0.7788    0.0026  -0.0003  -0.00010  0.00000     0.01 ns     0.00
  d   17.1920   3.5856    0.1450   0.0074  -0.00423 -0.00018    -0.08 cor   -0.76
  f    0.3690   0.0654   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum  19.8943   5.0237    0.1485   0.0070  -0.00429 -0.00018     0.38 v+c   -0.38
 E_band         2.80907951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0016   0.0008  -0.00000 -0.00000     4.45 s     -7.64
  p    2.0897   0.8112    0.0015   0.0008  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.2247   4.6075    0.1224   0.0752   0.02659 -0.00100    -0.70 cor   -7.61
  f    0.3544   0.0625   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  23.9000   6.1042    0.1248   0.0765   0.02655 -0.00101     3.74 v+c   -3.87
 E_band         3.45955494 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3323   9.0000             0.0049           -0.00014
 E_band         4.88609098 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971681731138936     
 <SCF>:   QEL    21.898301392500652     
 <SCF>:   QEL    22.991706820849700     
 <SCF>:   QEL    24.070910662693933     
 <SCF>:   QEL    13.009005942344720     
 <SCF>:   QEL    21.932544643139661     
 <SCF>:   QEL    23.023736734008835     
 <SCF>:   QEL    24.104180700492506     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00608   0.00426
       2   721  22  21.89830  -0.10170   0.00000    1  -0.00608   0.00426
       3   721  23  22.99171  -0.00829  -0.00000    1  -0.00608   0.00426
       4   721  24  24.07091   0.07091   0.00000    1  -0.00608   0.00426
       5   721  13  13.00901   0.00901  -0.00000    2   0.00608  -0.00426
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02374   0.02374  -0.00000    2   0.00608  -0.00426
       8   721  24  24.10418   0.10418   0.00000    2   0.00608  -0.00426

     total energy       -3090.30107311

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  6.1581D-05     B =  2.9743D-05
     rms-error for type  2:  V =  1.7696D-04     B =  4.8492D-05
     rms-error for type  3:  V =  6.6060D-05     B =  1.3769D-04
     rms-error for type  4:  V =  6.5259D-05     B =  6.4145D-05
     rms-error for type  5:  V =  1.0447D-04     B =  9.6761D-06
     rms-error for type  6:  V =  1.4383D-04     B =  1.5568D-05
     rms-error for type  7:  V =  7.5153D-05     B =  7.5976D-05
     rms-error for type  8:  V =  4.5092D-04     B =  2.1798D-04
     iter.  70     average:  V =  4.5092D-04     B =  2.1798D-04

     execution time for last iteration        11.930 sec


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


 *******************************************************************************
  70 ERR 0.451E-03 0.218E-03 EF  0.69874 -0.00000 D  31.332 M   0.0049  -0.0001
     ETOT      -3090.30107311    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389302     2     2    core     -
          Al     1  13   2  s  1/2      -6.752296     2     4    core     -
          Al     1  13   2  p  1/2      -3.995395
          Al     1  13   2  p  3/2      -3.963069     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625143     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135868     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691705
          Ti     2  22   2  p  3/2     -31.268705     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033605     2     2    core     -
          V      3  23   2  s  1/2     -42.988953     2     4    core     -
          V      3  23   2  p  1/2     -36.113310
          V      3  23   2  p  3/2     -35.593018     6    10    core     -
          V      3  23   3  s  1/2      -3.935464     2    12    core     -
          V      3  23   3  p  1/2      -2.079208
          V      3  23   3  p  3/2      -2.017768     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205898     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051087     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739325
          Cr     4  24   2  p  3/2     -40.105731     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490496     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460157
          Cr     4  24   3  p  3/2      -2.383444     6    18    core     -

          Al     5  13   1  s  1/2    -109.408731     2     2    core     -
          Al     5  13   2  s  1/2      -6.766662     2     4    core     -
          Al     5  13   2  p  1/2      -4.009930
          Al     5  13   2  p  3/2      -3.977579     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645732     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158198     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713843
          Ti     6  22   2  p  3/2     -31.290853     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389887     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704493
          Ti     6  22   3  p  3/2      -1.656244     6    18    core     -

          V      7  23   1  s  1/2    -392.053204     2     2    core     -
          V      7  23   2  s  1/2     -43.009065     2     4    core     -
          V      7  23   2  p  1/2     -36.133354
          V      7  23   2  p  3/2     -35.613064     6    10    core     -
          V      7  23   3  s  1/2      -3.952148     2    12    core     -
          V      7  23   3  p  1/2      -2.094959
          V      7  23   3  p  3/2      -2.033409     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218605     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063043     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751338
          Cr     8  24   2  p  3/2     -40.117739     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501097     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470243
          Cr     8  24   3  p  3/2      -2.393463     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930554      -345271.886    -0.997
   1   1s1/2  1/2  -1   2    -109.38929800       345271.891     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230061       -23338.536    -1.000
   1   2s1/2  1/2  -1   3      -6.75229229        23338.532     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307425        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307100        -1181.705    -0.333
   1   2p1/2 -1/2   1   5      -3.99539344        -6005.468     0.333
   1   2p3/2  1/2  -2   3      -3.96306776         1181.109     0.333
   1   2p1/2  1/2   1   3      -3.99539668         6006.063    -0.333
   1   2p3/2  3/2  -2   2      -3.96306451         3544.221     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    -355.62514368     -1761355.382    -0.992
   2   1s1/2  1/2  -1   2    -355.62514248      1761355.387     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13590388      -154129.616    -0.999
   2   2s1/2  1/2  -1   3     -38.13583266       154130.000     0.999
                                                      0.384    -0.000

   2   2p3/2 -3/2  -2  10     -31.26873351       -25846.386    -0.998
   2   2p3/2 -1/2  -2   3     -31.26871465        -8616.439    -0.333
   2   2p1/2 -1/2   1   5     -31.69169580       -45067.083     0.332
   2   2p3/2  1/2  -2   3     -31.26869578         8614.508     0.333
   2   2p1/2  1/2   1   3     -31.69171429        45068.948    -0.332
   2   2p3/2  3/2  -2   2     -31.26867692        25846.452     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37285269       -21224.961    -1.000
   2   3s1/2  1/2  -1   3      -3.37264752        21224.881     1.000
                                                     -0.079     0.000

   2   3p3/2 -3/2  -2  14      -1.64070511        -2967.237    -1.000
   2   3p3/2 -1/2  -2   4      -1.64063779         -992.584    -0.330
   2   3p1/2 -1/2   1   5      -1.68868485        -5185.063     0.329
   2   3p3/2  1/2  -2   3      -1.64057066          985.609     0.337
   2   3p1/2  1/2   1   3      -1.68875212         5192.059    -0.337
   2   3p3/2  3/2  -2   3      -1.64050371         2967.215     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.306
                                      (S)             0.309
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000132

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03360676     -2023733.365    -0.991
   3   1s1/2  1/2  -1   2    -392.03360385      2023733.428     0.991
                                                      0.063    -0.000

   3   2s1/2 -1/2  -1   7     -42.98918915      -180156.750    -0.998
   3   2s1/2  1/2  -1   3     -42.98871780       180159.342     0.998
                                                      2.592    -0.000

   3   2p3/2 -3/2  -2   9     -35.59320346       -30275.895    -0.998
   3   2p3/2 -1/2  -2   3     -35.59307966       -10098.078    -0.332
   3   2p1/2 -1/2   1   5     -36.11324984       -53007.688     0.331
   3   2p3/2  1/2  -2   3     -35.59295593        10086.011     0.333
   3   2p1/2  1/2   1   3     -36.11337101        53019.310    -0.332
   3   2p3/2  3/2  -2   3     -35.59283225        30276.333     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93607649       -25390.705    -1.000
   3   3s1/2  1/2  -1   3      -3.93485229        25389.888     1.000
                                                     -0.816     0.000

   3   3p3/2 -3/2  -2  14      -2.01836632        -3599.879    -1.000
   3   3p3/2 -1/2  -2   4      -2.01796192        -1220.209    -0.316
   3   3p1/2 -1/2   1   5      -2.07901352        -6302.686     0.316
   3   3p3/2  1/2  -2   3      -2.01756282         1180.767     0.350
   3   3p1/2  1/2   1   3      -2.07941383         6342.316    -0.350
   3   3p3/2  3/2  -2   3      -2.01716882         3599.686     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.829
                                      (S)             1.839
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000350

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20590276     -2312159.736    -0.990
   4   1s1/2  1/2  -1   2    -430.20589328      2312159.939     0.990
                                                      0.203    -0.000

   4   2s1/2 -1/2  -1   7     -48.05169168      -209105.996    -0.998
   4   2s1/2  1/2  -1   3     -48.05048275       209112.712     0.998
                                                      6.716    -0.000

   4   2p3/2 -3/2  -2   9     -40.10620488       -35186.018    -0.998
   4   2p3/2 -1/2  -2   3     -40.10588851       -11743.610    -0.331
   4   2p1/2 -1/2   1   5     -40.73917034       -61869.016     0.330
   4   2p3/2  1/2  -2   3     -40.10557244        11714.178     0.334
   4   2p1/2  1/2   1   3     -40.73947944        61897.297    -0.333
   4   2p3/2  3/2  -2   3     -40.10525669        35187.152     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49191590       -29942.313    -1.000
   4   3s1/2  1/2  -1   3      -4.48907657        29939.399     1.000
                                                     -2.913     0.000

   4   3p3/2 -3/2  -2  14      -2.38482351        -4285.005    -1.000
   4   3p3/2 -1/2  -2   4      -2.38388111        -1473.904    -0.301
   4   3p1/2 -1/2   1   5      -2.45971773        -7516.766     0.300
   4   3p3/2  1/2  -2   4      -2.38296165         1387.110     0.365
   4   3p1/2  1/2   1   4      -2.46064139         7604.216    -0.364
   4   3p3/2  3/2  -2   3      -2.38206355         4284.347     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.987
                                      (S)             4.005
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000323

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872936      -345274.864    -0.997
   5   1s1/2  1/2  -1   2    -109.40873243       345274.870     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666071       -23349.221    -1.000
   5   2s1/2  1/2  -1   2      -6.76666282        23349.228     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97757794        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97757867        -1182.193    -0.333
   5   2p1/2 -1/2   1   5      -4.00993017        -6010.123     0.333
   5   2p3/2  1/2  -2   3      -3.97757939         1182.327     0.333
   5   2p1/2  1/2   1   3      -4.00992944         6009.988    -0.333
   5   2p3/2  3/2  -2   2      -3.97758012         3546.780     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573427     -1761353.957    -0.992
   6   1s1/2  1/2  -1   2    -355.64573000      1761353.976     0.992
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820194      -154128.887    -0.999
   6   2s1/2  1/2  -1   2     -38.15819435       154128.907     0.999
                                                      0.020    -0.000

   6   2p3/2 -3/2  -2  10     -31.29085669       -25845.956    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085409        -8615.453    -0.333
   6   2p1/2 -1/2   1   5     -31.71384211       -45067.060     0.332
   6   2p3/2  1/2  -2   3     -31.29085150         8615.186     0.333
   6   2p1/2  1/2   1   3     -31.71384470        45067.323    -0.332
   6   2p3/2  3/2  -2   2     -31.29084890        25845.959     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38990014       -21253.725    -1.000
   6   3s1/2  1/2  -1   3      -3.38987318        21253.761     1.000
                                                      0.036    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625913        -2973.864    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624912         -991.810    -0.333
   6   3p1/2 -1/2   1   5      -1.70448854        -5199.399     0.333
   6   3p3/2  1/2  -2   3      -1.65623910          990.772     0.334
   6   3p1/2  1/2   1   3      -1.70449847         5200.422    -0.334
   6   3p3/2  3/2  -2   3      -1.65622909         2973.878     1.000
                                                     -0.001     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05320549     -2023733.623    -0.991
   7   1s1/2  1/2  -1   2    -392.05320287      2023733.608     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00895806      -180158.720    -0.998
   7   2s1/2  1/2  -1   3     -43.00917106       180157.530     0.998
                                                     -1.191     0.000

   7   2p3/2 -3/2  -2   9     -35.61298121       -30276.102    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303660       -10089.301    -0.333
   7   2p1/2 -1/2   1   5     -36.13338140       -53015.893     0.332
   7   2p3/2  1/2  -2   3     -35.61309199        10094.703     0.332
   7   2p1/2  1/2   1   3     -36.13332719        53010.696    -0.331
   7   2p3/2  3/2  -2   2     -35.61314740        30275.900     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95187439       -25411.914    -1.000
   7   3s1/2  1/2  -1   3      -3.95242236        25412.323     1.000
                                                      0.409    -0.000

   7   3p3/2 -3/2  -2  14      -2.03314252        -3605.046    -1.000
   7   3p3/2 -1/2  -2   4      -2.03331931        -1193.028    -0.341
   7   3p1/2 -1/2   1   5      -2.09504941        -6340.818     0.341
   7   3p3/2  1/2  -2   3      -2.03349712         1210.591     0.325
   7   3p1/2  1/2   1   3      -2.09487097         6323.155    -0.325
   7   3p3/2  3/2  -2   3      -2.03367597         3605.146     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.793
                                      (S)            -0.797
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000112

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21859901     -2312162.302    -0.990
   8   1s1/2  1/2  -1   2    -430.21861067      2312161.904     0.990
                                                     -0.398     0.000

   8   2s1/2 -1/2  -1   7     -48.06181668      -209117.223    -0.998
   8   2s1/2  1/2  -1   3     -48.06426881       209103.568     0.998
                                                    -13.655     0.000

   8   2p3/2 -3/2  -2   9     -40.11677848       -35187.998    -0.998
   8   2p3/2 -1/2  -2   3     -40.11741744       -11699.273    -0.335
   8   2p1/2 -1/2   1   5     -40.75165235       -61912.152     0.334
   8   2p3/2  1/2  -2   3     -40.11805766        11758.890     0.330
   8   2p1/2  1/2   1   3     -40.75102630        61854.876    -0.329
   8   2p3/2  3/2  -2   3     -40.11869915        35185.692     0.998
                                                      0.035     0.000

   8   3s1/2 -1/2  -1  11      -4.49822163       -29949.306    -1.000
   8   3s1/2  1/2  -1   3      -4.50397332        29955.240     1.000
                                                      5.933    -0.000

   8   3p3/2 -3/2  -2  14      -2.39066809        -4287.049    -1.000
   8   3p3/2 -1/2  -2   4      -2.39244276        -1350.549    -0.396
   8   3p1/2 -1/2   1   5      -2.47126768        -7647.279     0.395
   8   3p3/2  1/2  -2   4      -2.39430157         1526.590     0.266
   8   3p1/2  1/2   1   4      -2.46940032         7469.897    -0.266
   8   3p3/2  3/2  -2   3      -2.39625773         4288.391     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.084
                                      (S)            -8.119
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000553


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321194036
                  INT       -0.0321194036     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000539548
                  INT       -0.0000539548     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000013133
                  INT        0.0000013133     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280488955
                  INT       -0.0280488955     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001018681
                  INT       -0.0001018681     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000344297
                  INT       -0.0000344297     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032100775
                  INT       -0.0032100775     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011613778
                  INT       -0.0011613778     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000249611
                  INT        0.0000249611     RAT   1.0000000000
 IT   4  charge   DNS        0.0132907361
                  INT        0.0132907361     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014404650
                  INT       -0.0014404650     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000014157
                  INT       -0.0000014157     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326989253
                  INT       -0.0326989253     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000551566
                  INT       -0.0000551566     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001112
                  INT       -0.0000001112     RAT   1.0000000004
 IT   6  charge   DNS       -0.0482369846
                  INT       -0.0482369846     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002804247
                  INT       -0.0002804247     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000082264
                  INT        0.0000082264     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396034553
                  INT       -0.0396034553     RAT   1.0000000000
 IT   7  spin     DNS        0.0001089963
                  INT        0.0001089963     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000252698
                  INT       -0.0000252698     RAT   1.0000000000
 IT   8  charge   DNS       -0.0220849194
                  INT       -0.0220849194     RAT   1.0000000000
 IT   8  spin     DNS        0.0021508377
                  INT        0.0021508377     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001068621
                  INT       -0.0001068621     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999853028
 <SCF>:     TOTDOSEF    31.3330293938  TOTDOSEFX   31.3330293938

 <CHRDNS>:  TOTNOS       8.9999853028  DQ          -0.0000146972
 <CHRDNS>:  TOTDOS      31.3330293938  TOTDOSX     31.3330293938


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001470 els.
 E_F CORRECTION      0.00000047
 NEW FERMI ENERGY    0.69874134


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0003  -0.0002  -0.00000  0.00000    -0.66 s      0.00
  p    1.6247   1.5356    0.0038  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.5438   0.3248    0.0087   0.0003  -0.00057 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0019   0.0002  -0.00013  0.00000   -0.00
 sum   3.6845   2.9717    0.0147   0.0000  -0.00051 -0.00001    -0.67 v+c   -0.66
 E_band         1.28615660 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.81 s      0.31
  p    2.7374   0.6657   -0.0084  -0.0001   0.00008 -0.00001    -0.02 ns    -0.00
  d   16.9894   2.6026   -0.2186  -0.0031   0.01004 -0.00014    -0.02 cor    0.31
  f    0.3878   0.0666    0.0019   0.0002  -0.00011  0.00000   -0.00
 sum  20.2951   3.8983   -0.2252  -0.0031   0.01001 -0.00015    -0.85 v+c   -0.54
 E_band         2.21299027 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0003  -0.00000  0.00000    -1.89 s      1.84
  p    2.5589   0.7313   -0.0052  -0.0004   0.00011 -0.00001    -0.01 ns    -0.01
  d   18.2093   3.5910   -0.1339  -0.0182   0.00404  0.00027     0.14 cor    1.83
  f    0.3736   0.0634    0.0018   0.0002  -0.00011  0.00000   -0.00
 sum  21.3172   4.9917   -0.1372  -0.0188   0.00405  0.00026    -1.77 v+c    0.06
 E_band         2.86276069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.6388    0.0002  -0.0005  -0.00000  0.00000    -3.15 s      4.01
  p    2.4970   0.7718   -0.0036  -0.0008   0.00012 -0.00001     0.00 ns    -0.02
  d   17.1889   4.5998    0.0934  -0.0395  -0.01021  0.00035     0.30 cor    3.99
  f    0.3599   0.0605    0.0018   0.0002  -0.00011  0.00000   -0.00
 sum  20.2210   6.0709    0.0917  -0.0406  -0.01019  0.00035    -2.86 v+c    1.13
 E_band         3.49913390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0416    0.0019   0.0001  -0.00000 -0.00000     0.49 s      0.01
  p    1.5606   1.5397    0.0045  -0.0001  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0045  -0.0006   0.00041 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum   4.0958   3.0090    0.0010  -0.0007   0.00036  0.00000     0.50 v+c    0.51
 E_band         1.26769381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.5531    0.0018  -0.0001  -0.00000  0.00000    -0.20 s      0.08
  p    2.2120   0.7197    0.0024  -0.0005  -0.00011  0.00001     0.01 ns    -0.00
  d   12.4551   2.5913    0.0880  -0.0008  -0.00390  0.00005     0.01 cor    0.07
  f    0.3845   0.0685   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum  15.2760   3.9325    0.0913  -0.0015  -0.00396  0.00005    -0.17 v+c   -0.10
 E_band         2.16563065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0018   0.0001  -0.00000 -0.00000     0.46 s     -0.80
  p    2.1075   0.7788    0.0028  -0.0003  -0.00011  0.00000     0.01 ns     0.00
  d   17.1925   3.5856    0.1534   0.0078  -0.00448 -0.00019    -0.08 cor   -0.79
  f    0.3690   0.0654   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum  19.8949   5.0237    0.1571   0.0074  -0.00455 -0.00019     0.39 v+c   -0.40
 E_band         2.80908193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0017   0.0008  -0.00000 -0.00000     4.72 s     -8.12
  p    2.0898   0.8112    0.0015   0.0008  -0.00009 -0.00000    -0.02 ns     0.04
  d   21.2238   4.6075    0.1295   0.0798   0.02825 -0.00106    -0.74 cor   -8.08
  f    0.3544   0.0625   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  23.8993   6.1042    0.1320   0.0813   0.02821 -0.00107     3.97 v+c   -4.12
 E_band         3.45955384 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3330   9.0000             0.0052           -0.00015
 E_band         4.88609160 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971683228633449     
 <SCF>:   QEL    21.898296578651195     
 <SCF>:   QEL    22.991703943933018     
 <SCF>:   QEL    24.070909218476228     
 <SCF>:   QEL    13.009004535716127     
 <SCF>:   QEL    21.932541985720150     
 <SCF>:   QEL    23.023736102668231     
 <SCF>:   QEL    24.104190565620950     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00608   0.00426
       2   721  22  21.89830  -0.10170   0.00000    1  -0.00608   0.00426
       3   721  23  22.99170  -0.00830  -0.00000    1  -0.00608   0.00426
       4   721  24  24.07091   0.07091  -0.00000    1  -0.00608   0.00426
       5   721  13  13.00900   0.00900   0.00000    2   0.00608  -0.00426
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02374   0.02374  -0.00000    2   0.00608  -0.00426
       8   721  24  24.10419   0.10419  -0.00000    2   0.00608  -0.00426

     total energy       -3090.30107304

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  8.2833D-05     B =  2.7804D-05
     rms-error for type  2:  V =  2.1946D-04     B =  4.5999D-05
     rms-error for type  3:  V =  8.9869D-05     B =  1.3198D-04
     rms-error for type  4:  V =  6.4877D-05     B =  6.8703D-05
     rms-error for type  5:  V =  1.4234D-04     B =  1.0015D-05
     rms-error for type  6:  V =  1.9630D-04     B =  1.3149D-05
     rms-error for type  7:  V =  1.0365D-04     B =  7.6330D-05
     rms-error for type  8:  V =  5.9459D-04     B =  2.3024D-04
     iter.  71     average:  V =  5.9459D-04     B =  2.3024D-04

     execution time for last iteration        11.933 sec


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


 *******************************************************************************
  71 ERR 0.595E-03 0.230E-03 EF  0.69874  0.00000 D  31.333 M   0.0052  -0.0002
     ETOT      -3090.30107304    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389307     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995397
          Al     1  13   2  p  3/2      -3.963071     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625158     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135874     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691712
          Ti     2  22   2  p  3/2     -31.268712     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033629     2     2    core     -
          V      3  23   2  s  1/2     -42.988967     2     4    core     -
          V      3  23   2  p  1/2     -36.113325
          V      3  23   2  p  3/2     -35.593032     6    10    core     -
          V      3  23   3  s  1/2      -3.935468     2    12    core     -
          V      3  23   3  p  1/2      -2.079211
          V      3  23   3  p  3/2      -2.017770     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205943     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051112     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739352
          Cr     4  24   2  p  3/2     -40.105758     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977585     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645751     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158206     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713852
          Ti     6  22   2  p  3/2     -31.290862     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389889     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704496
          Ti     6  22   3  p  3/2      -1.656247     6    18    core     -

          V      7  23   1  s  1/2    -392.053229     2     2    core     -
          V      7  23   2  s  1/2     -43.009077     2     4    core     -
          V      7  23   2  p  1/2     -36.133368
          V      7  23   2  p  3/2     -35.613078     6    10    core     -
          V      7  23   3  s  1/2      -3.952152     2    12    core     -
          V      7  23   3  p  1/2      -2.094963
          V      7  23   3  p  3/2      -2.033413     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218660     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063078     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751376
          Cr     8  24   2  p  3/2     -40.117776     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501109     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470254
          Cr     8  24   3  p  3/2      -2.393473     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38931022      -345271.895    -0.997
   1   1s1/2  1/2  -1   2    -109.38930470       345271.898     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230102       -23338.536    -1.000
   1   2s1/2  1/2  -1   2      -6.75229495        23338.533     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307445        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307210        -1181.623    -0.333
   1   2p1/2 -1/2   1   5      -3.99539542        -6005.550     0.333
   1   2p3/2  1/2  -2   3      -3.96306974         1181.191     0.333
   1   2p1/2  1/2   1   2      -3.99539778         6005.982    -0.333
   1   2p3/2  3/2  -2   2      -3.96306739         3544.222     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    -355.62515803     -1761355.395    -0.992
   2   1s1/2  1/2  -1   1    -355.62515726      1761355.398     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13590167      -154129.675    -0.999
   2   2s1/2  1/2  -1   2     -38.13584591       154129.977     0.999
                                                      0.302    -0.000

   2   2p3/2 -3/2  -2  10     -31.26873387       -25846.397    -0.998
   2   2p3/2 -1/2  -2   4     -31.26871912        -8616.229    -0.333
   2   2p1/2 -1/2   1   5     -31.69170442       -45067.294     0.332
   2   2p3/2  1/2  -2   3     -31.26870437         8614.720     0.333
   2   2p1/2  1/2   1   3     -31.69171888        45068.751    -0.332
   2   2p3/2  3/2  -2   2     -31.26868963        25846.449     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37283013       -21224.955    -1.000
   2   3s1/2  1/2  -1   3      -3.37266931        21224.893     1.000
                                                     -0.062     0.000

   2   3p3/2 -3/2  -2  14      -1.64068297        -2967.235    -1.000
   2   3p3/2 -1/2  -2   4      -1.64063023         -991.822    -0.330
   2   3p1/2 -1/2   1   5      -1.68869168        -5185.828     0.330
   2   3p3/2  1/2  -2   3      -1.64057761          986.355     0.336
   2   3p1/2  1/2   1   3      -1.68874441         5191.312    -0.336
   2   3p3/2  3/2  -2   3      -1.64052510         2967.218     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.241
                                      (S)             0.243
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000104

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03362974     -2023733.386    -0.991
   3   1s1/2  1/2  -1   2    -392.03362766      2023733.435     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.98915449      -180157.036    -0.998
   3   2s1/2  1/2  -1   3     -42.98877877       180159.104     0.998
                                                      2.068    -0.000

   3   2p3/2 -3/2  -2   9     -35.59318014       -30275.944    -0.998
   3   2p3/2 -1/2  -2   3     -35.59308150       -10096.852    -0.332
   3   2p1/2 -1/2   1   5     -36.11327661       -53008.880     0.331
   3   2p3/2  1/2  -2   3     -35.59298290        10087.236     0.333
   3   2p1/2  1/2   1   3     -36.11337316        53018.141    -0.332
   3   2p3/2  3/2  -2   3     -35.59288434        30276.294     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93595542       -25390.636    -1.000
   3   3s1/2  1/2  -1   3      -3.93497968        25389.983     1.000
                                                     -0.654     0.000

   3   3p3/2 -3/2  -2  14      -2.01824766        -3599.862    -1.000
   3   3p3/2 -1/2  -2   4      -2.01792623        -1216.000    -0.319
   3   3p1/2 -1/2   1   5      -2.07905522        -6306.919     0.319
   3   3p3/2  1/2  -2   3      -2.01760815         1184.569     0.347
   3   3p1/2  1/2   1   3      -2.07937427         6338.501    -0.347
   3   3p3/2  3/2  -2   3      -2.01729332         3599.708     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.456
                                      (S)             1.464
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000278

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20594711     -2312159.787    -0.990
   4   1s1/2  1/2  -1   2    -430.20593980      2312159.943     0.990
                                                      0.156    -0.000

   4   2s1/2 -1/2  -1   7     -48.05157381      -209106.838    -0.998
   4   2s1/2  1/2  -1   3     -48.05064960       209111.972     0.998
                                                      5.134    -0.000

   4   2p3/2 -3/2  -2   9     -40.10612037       -35186.162    -0.998
   4   2p3/2 -1/2  -2   3     -40.10587855       -11740.135    -0.332
   4   2p1/2 -1/2   1   5     -40.73923395       -61872.378     0.331
   4   2p3/2  1/2  -2   3     -40.10563691        11717.633     0.334
   4   2p1/2  1/2   1   3     -40.73947026        61894.000    -0.333
   4   2p3/2  3/2  -2   3     -40.10539545        35187.029     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49158546       -29942.003    -1.000
   4   3s1/2  1/2  -1   3      -4.48941589        29939.767     1.000
                                                     -2.236     0.000

   4   3p3/2 -3/2  -2  14      -2.38450183        -4284.934    -1.000
   4   3p3/2 -1/2  -2   4      -2.38378591        -1462.707    -0.308
   4   3p1/2 -1/2   1   5      -2.45982152        -7528.051     0.308
   4   3p3/2  1/2  -2   4      -2.38308328         1396.412     0.357
   4   3p1/2  1/2   1   4      -2.46052737         7594.851    -0.357
   4   3p3/2  3/2  -2   3      -2.38239322         4284.430     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.040
                                      (S)             3.054
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000246

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873868      -345274.873    -0.997
   5   1s1/2  1/2  -1   2    -109.40874122       345274.877     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666641       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666824        23349.227     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758354        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97758419        -1182.200    -0.333
   5   2p1/2 -1/2   1   5      -4.00993562        -6010.116     0.333
   5   2p3/2  1/2  -2   3      -3.97758484         1182.320     0.333
   5   2p1/2  1/2   1   3      -4.00993497         6009.996    -0.333
   5   2p3/2  3/2  -2   2      -3.97758549         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64575267     -1761353.975    -0.992
   6   1s1/2  1/2  -1   2    -355.64574929      1761353.989     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820711      -154128.920    -0.999
   6   2s1/2  1/2  -1   2     -38.15820463       154128.916     0.999
                                                     -0.003     0.000

   6   2p3/2 -3/2  -2  10     -31.29086341       -25845.963    -0.998
   6   2p3/2 -1/2  -2   3     -31.29086228        -8615.379    -0.333
   6   2p1/2 -1/2   1   5     -31.71385185       -45067.141     0.332
   6   2p3/2  1/2  -2   6     -31.29086116         8615.263     0.333
   6   2p1/2  1/2   1   2     -31.71385299        45067.258    -0.332
   6   2p3/2  3/2  -2   2     -31.29086003        25845.962     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989449       -21253.728    -1.000
   6   3s1/2  1/2  -1   3      -3.38988377        21253.759     1.000
                                                      0.031    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625324        -2973.865    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624884         -991.518    -0.333
   6   3p1/2 -1/2   1   5      -1.70449386        -5199.689     0.333
   6   3p3/2  1/2  -2   3      -1.65624444          991.063     0.333
   6   3p1/2  1/2   1   3      -1.70449820         5200.132    -0.333
   6   3p3/2  3/2  -2   3      -1.65624004         2973.877     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:  0.00000052

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05322979     -2023733.639    -0.991
   7   1s1/2  1/2  -1   2    -392.05322776      2023733.627     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00899212      -180158.625    -0.998
   7   2s1/2  1/2  -1   3     -43.00916154       180157.678     0.998
                                                     -0.947     0.000

   7   2p3/2 -3/2  -2   9     -35.61301189       -30276.087    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305596       -10089.854    -0.333
   7   2p1/2 -1/2   1   5     -36.13338966       -53015.372     0.332
   7   2p3/2  1/2  -2   3     -35.61310002        10094.152     0.332
   7   2p1/2  1/2   1   3     -36.13334653        53011.238    -0.332
   7   2p3/2  3/2  -2   2     -35.61314410        30275.926     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95193392       -25411.963    -1.000
   7   3s1/2  1/2  -1   3      -3.95236988        25412.288     1.000
                                                      0.325    -0.000

   7   3p3/2 -3/2  -2  14      -2.03320047        -3605.058    -1.000
   7   3p3/2 -1/2  -2   4      -2.03334130        -1194.782    -0.339
   7   3p1/2 -1/2   1   5      -2.09503428        -6339.056     0.339
   7   3p3/2  1/2  -2   3      -2.03348279         1208.757     0.327
   7   3p1/2  1/2   1   3      -2.09489230         6325.003    -0.327
   7   3p3/2  3/2  -2   3      -2.03362493         3605.137     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.631
                                      (S)            -0.634
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000090

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21865553     -2312162.279    -0.990
   8   1s1/2  1/2  -1   2    -430.21866418      2312161.980     0.990
                                                     -0.298     0.000

   8   2s1/2 -1/2  -1   7     -48.06215560      -209115.581    -0.998
   8   2s1/2  1/2  -1   3     -48.06400003       209105.310     0.998
                                                    -10.271     0.000

   8   2p3/2 -3/2  -2   9     -40.11705408       -35187.723    -0.998
   8   2p3/2 -1/2  -2   3     -40.11753491       -11706.607    -0.335
   8   2p1/2 -1/2   1   5     -40.75161201       -61905.130     0.334
   8   2p3/2  1/2  -2   3     -40.11801645        11751.447     0.331
   8   2p1/2  1/2   1   3     -40.75114113        61862.051    -0.330
   8   2p3/2  3/2  -2   3     -40.11849871        35185.988     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.49894554       -29950.097    -1.000
   8   3s1/2  1/2  -1   3      -4.50327274        29954.552     1.000
                                                      4.455    -0.000

   8   3p3/2 -3/2  -2  14      -2.39137075        -4287.227    -1.000
   8   3p3/2 -1/2  -2   4      -2.39272215        -1368.370    -0.381
   8   3p1/2 -1/2   1   5      -2.47100863        -7629.313     0.380
   8   3p3/2  1/2  -2   4      -2.39412211         1500.693     0.283
   8   3p1/2  1/2   1   4      -2.46960225         7495.982    -0.283
   8   3p3/2  3/2  -2   3      -2.39557627         4288.235     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.088
                                      (S)            -6.115
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000417


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321204795
                  INT       -0.0321204795     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000407976
                  INT       -0.0000407976     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009928
                  INT        0.0000009928     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280366976
                  INT       -0.0280366976     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000752875
                  INT       -0.0000752875     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000259118
                  INT       -0.0000259118     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032061059
                  INT       -0.0032061059     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008889597
                  INT       -0.0008889597     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000195741
                  INT        0.0000195741     RAT   1.0000000000
 IT   4  charge   DNS        0.0132954541
                  INT        0.0132954541     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010937303
                  INT       -0.0010937303     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000009023
                  INT       -0.0000009023     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326988385
                  INT       -0.0326988385     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000417263
                  INT       -0.0000417263     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001015
                  INT       -0.0000001015     RAT   0.9999999995
 IT   6  charge   DNS       -0.0482361391
                  INT       -0.0482361391     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002124723
                  INT       -0.0002124723     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000064422
                  INT        0.0000064422     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396070174
                  INT       -0.0396070174     RAT   1.0000000000
 IT   7  spin     DNS        0.0000888351
                  INT        0.0000888351     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000192479
                  INT       -0.0000192479     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221004149
                  INT       -0.0221004149     RAT   1.0000000000
 IT   8  spin     DNS        0.0016282181
                  INT        0.0016282181     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000806733
                  INT       -0.0000806733     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000536403
 <SCF>:     TOTDOSEF    31.3321000392  TOTDOSEFX   31.3321000392

 <CHRDNS>:  TOTNOS       9.0000536403  DQ           0.0000536403
 <CHRDNS>:  TOTDOS      31.3321000392  TOTDOSX     31.3321000392


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005364 els.
 E_F CORRECTION     -0.00000171
 NEW FERMI ENERGY    0.69873963


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0003  -0.0002  -0.00000  0.00000    -0.50 s      0.00
  p    1.6245   1.5356    0.0029  -0.0003   0.00015 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0067   0.0003  -0.00043 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0015   0.0002  -0.00010  0.00000   -0.00
 sum   3.6843   2.9717    0.0113   0.0000  -0.00038 -0.00001    -0.50 v+c   -0.50
 E_band         1.28615006 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.61 s      0.24
  p    2.7371   0.6657   -0.0062  -0.0001   0.00006 -0.00001    -0.01 ns    -0.00
  d   16.9882   2.6026   -0.1661  -0.0023   0.00762 -0.00011    -0.02 cor    0.24
  f    0.3878   0.0666    0.0014   0.0002  -0.00008  0.00000   -0.00
 sum  20.2937   3.8983   -0.1709  -0.0024   0.00760 -0.00011    -0.64 v+c   -0.40
 E_band         2.21299785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0003  -0.00000  0.00000    -1.47 s      1.46
  p    2.5586   0.7313   -0.0038  -0.0004   0.00008 -0.00001    -0.01 ns    -0.01
  d   18.2076   3.5910   -0.1004  -0.0143   0.00289  0.00021     0.11 cor    1.46
  f    0.3736   0.0634    0.0014   0.0002  -0.00008  0.00000   -0.00
 sum  21.3152   4.9917   -0.1028  -0.0147   0.00289  0.00021    -1.37 v+c    0.08
 E_band         2.86275955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0004  -0.00000  0.00000    -2.39 s      3.05
  p    2.4968   0.7718   -0.0026  -0.0006   0.00009 -0.00001     0.00 ns    -0.01
  d   17.1883   4.5998    0.0709  -0.0301  -0.00784  0.00027     0.23 cor    3.04
  f    0.3599   0.0605    0.0014   0.0002  -0.00008  0.00000   -0.00
 sum  20.2201   6.0709    0.0698  -0.0309  -0.00783  0.00027    -2.16 v+c    0.88
 E_band         3.49914045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0014   0.0001  -0.00000 -0.00000     0.38 s      0.01
  p    1.5605   1.5397    0.0035  -0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0034  -0.0004   0.00032 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0007  -0.0001   0.00004 -0.00000    0.00
 sum   4.0955   3.0090    0.0009  -0.0005   0.00028  0.00000     0.39 v+c    0.40
 E_band         1.26769097 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0013  -0.0000  -0.00000  0.00000    -0.13 s      0.04
  p    2.2118   0.7197    0.0020  -0.0004  -0.00008  0.00000     0.01 ns    -0.00
  d   12.4542   2.5913    0.0677  -0.0005  -0.00297  0.00004     0.01 cor    0.04
  f    0.3844   0.0685   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  15.2749   3.9326    0.0705  -0.0011  -0.00301  0.00004    -0.11 v+c   -0.07
 E_band         2.16562991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0014   0.0000  -0.00000 -0.00000     0.38 s     -0.63
  p    2.1073   0.7788    0.0023  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.1913   3.5856    0.1178   0.0062  -0.00341 -0.00015    -0.06 cor   -0.63
  f    0.3690   0.0654   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum  19.8934   5.0237    0.1209   0.0059  -0.00346 -0.00015     0.32 v+c   -0.31
 E_band         2.80907309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0013   0.0006  -0.00000 -0.00000     3.56 s     -6.11
  p    2.0896   0.8112    0.0013   0.0006  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.2276   4.6075    0.0994   0.0602   0.02125 -0.00080    -0.56 cor   -6.09
  f    0.3544   0.0625   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.9028   6.1042    0.1015   0.0613   0.02122 -0.00081     3.00 v+c   -3.09
 E_band         3.45956069 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3321   9.0000             0.0038           -0.00011
 E_band         4.88608990 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678109577230     
 <SCF>:   QEL    21.898311353839450     
 <SCF>:   QEL    22.991713166629982     
 <SCF>:   QEL    24.070915340235914     
 <SCF>:   QEL    13.009009293586280     
 <SCF>:   QEL    21.932551155426292     
 <SCF>:   QEL    23.023738357826804     
 <SCF>:   QEL    24.104156664413168     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00608   0.00426
       2   721  22  21.89831  -0.10169  -0.00000    1  -0.00608   0.00426
       3   721  23  22.99171  -0.00829   0.00000    1  -0.00608   0.00426
       4   721  24  24.07092   0.07092   0.00000    1  -0.00608   0.00426
       5   721  13  13.00901   0.00901  -0.00000    2   0.00608  -0.00426
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02374   0.02374   0.00000    2   0.00608  -0.00426
       8   721  24  24.10416   0.10416  -0.00000    2   0.00608  -0.00426

     total energy       -3090.30107321

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.5740D-05     B =  3.4674D-05
     rms-error for type  2:  V =  8.7398D-05     B =  5.4259D-05
     rms-error for type  3:  V =  2.2329D-05     B =  1.5402D-04
     rms-error for type  4:  V =  5.7566D-05     B =  5.4970D-05
     rms-error for type  5:  V =  1.5556D-05     B =  1.0178D-05
     rms-error for type  6:  V =  1.2485D-05     B =  2.9288D-05
     rms-error for type  7:  V =  8.1514D-06     B =  7.1308D-05
     rms-error for type  8:  V =  8.6693D-05     B =  1.7598D-04
     iter.  72     average:  V =  8.7398D-05     B =  1.7598D-04

     execution time for last iteration        11.945 sec


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


 *******************************************************************************
  72 ERR 0.874E-04 0.176E-03 EF  0.69874 -0.00000 D  31.332 M   0.0038  -0.0001
     ETOT      -3090.30107321    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389305     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995396
          Al     1  13   2  p  3/2      -3.963070     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625135     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135864     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691700
          Ti     2  22   2  p  3/2     -31.268700     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033610     2     2    core     -
          V      3  23   2  s  1/2     -42.988959     2     4    core     -
          V      3  23   2  p  1/2     -36.113315
          V      3  23   2  p  3/2     -35.593023     6    10    core     -
          V      3  23   3  s  1/2      -3.935467     2    12    core     -
          V      3  23   3  p  1/2      -2.079211
          V      3  23   3  p  3/2      -2.017770     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205914     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739338
          Cr     4  24   2  p  3/2     -40.105744     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490500     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460161
          Cr     4  24   3  p  3/2      -2.383447     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645738     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158201     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713847
          Ti     6  22   2  p  3/2     -31.290856     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389888     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704495
          Ti     6  22   3  p  3/2      -1.656246     6    18    core     -

          V      7  23   1  s  1/2    -392.053217     2     2    core     -
          V      7  23   2  s  1/2     -43.009073     2     4    core     -
          V      7  23   2  p  1/2     -36.133363
          V      7  23   2  p  3/2     -35.613073     6    10    core     -
          V      7  23   3  s  1/2      -3.952151     2    12    core     -
          V      7  23   3  p  1/2      -2.094962
          V      7  23   3  p  3/2      -2.033412     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218631     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063066     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751362
          Cr     8  24   2  p  3/2     -40.117763     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501108     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470253
          Cr     8  24   3  p  3/2      -2.393472     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930783      -345271.893    -0.997
   1   1s1/2  1/2  -1   2    -109.38930239       345271.896     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230064       -23338.534    -1.000
   1   2s1/2  1/2  -1   2      -6.75229467        23338.531     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307393        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307161        -1181.620    -0.333
   1   2p1/2 -1/2   1   5      -3.99539496        -6005.552     0.333
   1   2p3/2  1/2  -2   3      -3.96306929         1181.194     0.333
   1   2p1/2  1/2   1   2      -3.99539729         6005.978    -0.333
   1   2p3/2  3/2  -2   2      -3.96306697         3544.221     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    -355.62513572     -1761355.380    -0.992
   2   1s1/2  1/2  -1   1    -355.62513497      1761355.382     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589085      -154129.655    -0.999
   2   2s1/2  1/2  -1   2     -38.13583644       154129.950     0.999
                                                      0.294    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872181       -25846.393    -0.998
   2   2p3/2 -1/2  -2   4     -31.26870743        -8616.209    -0.333
   2   2p1/2 -1/2   1   5     -31.69169298       -45067.302     0.332
   2   2p3/2  1/2  -2   3     -31.26869304         8614.736     0.333
   2   2p1/2  1/2   1   3     -31.69170709        45068.724    -0.332
   2   2p3/2  3/2  -2   2     -31.26867865        25846.443     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37282722       -21224.942    -1.000
   2   3s1/2  1/2  -1   3      -3.37267034        21224.882     1.000
                                                     -0.061     0.000

   2   3p3/2 -3/2  -2  14      -1.64068033        -2967.232    -1.000
   2   3p3/2 -1/2  -2   4      -1.64062889         -991.754    -0.330
   2   3p1/2 -1/2   1   5      -1.68869158        -5185.892     0.330
   2   3p3/2  1/2  -2   3      -1.64057756          986.421     0.336
   2   3p1/2  1/2   1   3      -1.68874301         5191.241    -0.336
   2   3p3/2  3/2  -2   3      -1.64052633         2967.216     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.235
                                      (S)             0.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000101

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03361095     -2023733.372    -0.991
   3   1s1/2  1/2  -1   2    -392.03360892      2023733.420     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.98914269      -180157.035    -0.998
   3   2s1/2  1/2  -1   3     -42.98877449       180159.062     0.998
                                                      2.027    -0.000

   3   2p3/2 -3/2  -2   9     -35.59316790       -30275.943    -0.998
   3   2p3/2 -1/2  -2   3     -35.59307124       -10096.753    -0.332
   3   2p1/2 -1/2   1   5     -36.11326821       -53008.964     0.331
   3   2p3/2  1/2  -2   3     -35.59297462        10087.330     0.333
   3   2p1/2  1/2   1   3     -36.11336282        53018.039    -0.332
   3   2p3/2  3/2  -2   3     -35.59287803        30276.286     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93594506       -25390.622    -1.000
   3   3s1/2  1/2  -1   3      -3.93498885        25389.981     1.000
                                                     -0.641     0.000

   3   3p3/2 -3/2  -2  14      -2.01823761        -3599.859    -1.000
   3   3p3/2 -1/2  -2   4      -2.01792268        -1215.670    -0.320
   3   3p1/2 -1/2   1   5      -2.07905775        -6307.247     0.319
   3   3p3/2  1/2  -2   3      -2.01761096         1184.869     0.347
   3   3p1/2  1/2   1   3      -2.07937041         6338.196    -0.346
   3   3p3/2  3/2  -2   3      -2.01730238         3599.708     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.427
                                      (S)             1.435
  *********************************************************


          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    -430.20591790     -2312159.763    -0.990
   4   1s1/2  1/2  -1   2    -430.20591075      2312159.915     0.990
                                                      0.152    -0.000

   4   2s1/2 -1/2  -1   7     -48.05155279      -209106.854    -0.998
   4   2s1/2  1/2  -1   3     -48.05064722       209111.885     0.998
                                                      5.030    -0.000

   4   2p3/2 -3/2  -2   9     -40.10609934       -35186.163    -0.998
   4   2p3/2 -1/2  -2   3     -40.10586240       -11739.904    -0.332
   4   2p1/2 -1/2   1   5     -40.73922244       -61872.582     0.331
   4   2p3/2  1/2  -2   3     -40.10562564        11717.857     0.334
   4   2p1/2  1/2   1   3     -40.73945399        61893.768    -0.333
   4   2p3/2  3/2  -2   3     -40.10538905        35187.012     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49156296       -29941.968    -1.000
   4   3s1/2  1/2  -1   3      -4.48943696        29939.779     1.000
                                                     -2.189     0.000

   4   3p3/2 -3/2  -2  14      -2.38448002        -4284.927    -1.000
   4   3p3/2 -1/2  -2   4      -2.38377872        -1461.989    -0.309
   4   3p1/2 -1/2   1   5      -2.45982737        -7528.771     0.309
   4   3p3/2  1/2  -2   4      -2.38309017         1397.023     0.357
   4   3p1/2  1/2   1   4      -2.46051908         7594.229    -0.357
   4   3p3/2  3/2  -2   3      -2.38241370         4284.433     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.980
                                      (S)             2.994
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000241

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873847      -345274.873    -0.997
   5   1s1/2  1/2  -1   2    -109.40874093       345274.877     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666585       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666762        23349.226     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758301        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97758363        -1182.202    -0.333
   5   2p1/2 -1/2   1   5      -4.00993503        -6010.114     0.333
   5   2p3/2  1/2  -2   3      -3.97758426         1182.317     0.333
   5   2p1/2  1/2   1   3      -4.00993441         6009.998    -0.333
   5   2p3/2  3/2  -2   2      -3.97758488         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573973     -1761353.964    -0.992
   6   1s1/2  1/2  -1   2    -355.64573643      1761353.978     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820225      -154128.905    -0.999
   6   2s1/2  1/2  -1   2     -38.15819961       154128.903     0.999
                                                     -0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29085764       -25845.960    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085649        -8615.379    -0.333
   6   2p1/2 -1/2   1   5     -31.71384597       -45067.134     0.332
   6   2p3/2  1/2  -2   6     -31.29085533         8615.260     0.333
   6   2p1/2  1/2   1   2     -31.71384713        45067.254    -0.332
   6   2p3/2  3/2  -2   2     -31.29085417        25845.959     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989403       -21253.724    -1.000
   6   3s1/2  1/2  -1   3      -3.38988289        21253.754     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625281        -2973.865    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624829         -991.524    -0.333
   6   3p1/2 -1/2   1   5      -1.70449318        -5199.681     0.333
   6   3p3/2  1/2  -2   3      -1.65624377          991.056     0.333
   6   3p1/2  1/2   1   3      -1.70449763         5200.137    -0.333
   6   3p3/2  3/2  -2   3      -1.65623925         2973.876     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:  0.00000051

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05321753     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05321554      2023733.615     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00898928      -180158.602    -0.998
   7   2s1/2  1/2  -1   3     -43.00915586       180157.671     0.998
                                                     -0.931     0.000

   7   2p3/2 -3/2  -2   9     -35.61300785       -30276.082    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305118       -10089.889    -0.333
   7   2p1/2 -1/2   1   5     -36.13338408       -53015.331     0.332
   7   2p3/2  1/2  -2   3     -35.61309451        10094.115     0.332
   7   2p1/2  1/2   1   3     -36.13334168        53011.266    -0.332
   7   2p3/2  3/2  -2   2     -35.61313785        30275.924     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95193715       -25411.963    -1.000
   7   3s1/2  1/2  -1   3      -3.95236580        25412.283     1.000
                                                      0.319    -0.000

   7   3p3/2 -3/2  -2  14      -2.03320358        -3605.058    -1.000
   7   3p3/2 -1/2  -2   4      -2.03334207        -1194.897    -0.339
   7   3p1/2 -1/2   1   5      -2.09503262        -6338.940     0.339
   7   3p3/2  1/2  -2   3      -2.03348118         1208.637     0.327
   7   3p1/2  1/2   1   3      -2.09489302         6325.122    -0.327
   7   3p3/2  3/2  -2   3      -2.03362093         3605.136     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.621
                                      (S)            -0.624
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000088

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21862699     -2312162.251    -0.990
   8   1s1/2  1/2  -1   2    -430.21863548      2312161.958     0.990
                                                     -0.292     0.000

   8   2s1/2 -1/2  -1   7     -48.06216255      -209115.443    -0.998
   8   2s1/2  1/2  -1   3     -48.06396961       209105.380     0.998
                                                    -10.063     0.000

   8   2p3/2 -3/2  -2   9     -40.11705504       -35187.698    -0.998
   8   2p3/2 -1/2  -2   3     -40.11752614       -11707.055    -0.335
   8   2p1/2 -1/2   1   5     -40.75159338       -61904.683     0.334
   8   2p3/2  1/2  -2   3     -40.11799793        11750.987     0.331
   8   2p1/2  1/2   1   3     -40.75113204        61862.476    -0.330
   8   2p3/2  3/2  -2   3     -40.11847040        35185.998     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.49898801       -29950.130    -1.000
   8   3s1/2  1/2  -1   3      -4.50322735        29954.496     1.000
                                                      4.367    -0.000

   8   3p3/2 -3/2  -2  14      -2.39141209        -4287.235    -1.000
   8   3p3/2 -1/2  -2   4      -2.39273702        -1369.504    -0.380
   8   3p1/2 -1/2   1   5      -2.47099089        -7628.164     0.379
   8   3p3/2  1/2  -2   4      -2.39410861         1499.132     0.284
   8   3p1/2  1/2   1   4      -2.46961300         7497.548    -0.284
   8   3p3/2  3/2  -2   3      -2.39553216         4288.223     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.963
                                      (S)            -5.989
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000408


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0321201587
                  INT       -0.0321201587     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000399634
                  INT       -0.0000399634     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009730
                  INT        0.0000009730     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280378154
                  INT       -0.0280378154     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000735227
                  INT       -0.0000735227     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000254020
                  INT       -0.0000254020     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032064168
                  INT       -0.0032064168     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008710455
                  INT       -0.0008710455     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000191790
                  INT        0.0000191790     RAT   1.0000000000
 IT   4  charge   DNS        0.0132969507
                  INT        0.0132969507     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010717139
                  INT       -0.0010717139     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008935
                  INT       -0.0000008935     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326986547
                  INT       -0.0326986547     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000408740
                  INT       -0.0000408740     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000989
                  INT       -0.0000000989     RAT   1.0000000006
 IT   6  charge   DNS       -0.0482357353
                  INT       -0.0482357353     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002082099
                  INT       -0.0002082099     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000063219
                  INT        0.0000063219     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396064641
                  INT       -0.0396064641     RAT   1.0000000000
 IT   7  spin     DNS        0.0000873900
                  INT        0.0000873900     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000188769
                  INT       -0.0000188769     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221006361
                  INT       -0.0221006361     RAT   1.0000000000
 IT   8  spin     DNS        0.0015952254
                  INT        0.0015952254     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000790457
                  INT       -0.0000790457     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999936407
 <SCF>:     TOTDOSEF    31.3326908534  TOTDOSEFX   31.3326908534

 <CHRDNS>:  TOTNOS       8.9999936407  DQ          -0.0000063593
 <CHRDNS>:  TOTDOS      31.3326908534  TOTDOSX     31.3326908534


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000636 els.
 E_F CORRECTION      0.00000020
 NEW FERMI ENERGY    0.69873983


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0003  -0.0002  -0.00000  0.00000    -0.49 s      0.00
  p    1.6246   1.5356    0.0028  -0.0003   0.00014 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0065   0.0002  -0.00042 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0015   0.0002  -0.00010  0.00000   -0.00
 sum   3.6843   2.9717    0.0111   0.0000  -0.00037 -0.00001    -0.49 v+c   -0.49
 E_band         1.28615099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.60 s      0.24
  p    2.7372   0.6657   -0.0061  -0.0001   0.00005 -0.00001    -0.01 ns    -0.00
  d   16.9885   2.6026   -0.1627  -0.0023   0.00747 -0.00010    -0.02 cor    0.23
  f    0.3878   0.0666    0.0014   0.0002  -0.00008  0.00000   -0.00
 sum  20.2940   3.8983   -0.1674  -0.0023   0.00744 -0.00011    -0.63 v+c   -0.39
 E_band         2.21300654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0003  -0.00000  0.00000    -1.44 s      1.43
  p    2.5587   0.7313   -0.0037  -0.0003   0.00008 -0.00001    -0.01 ns    -0.01
  d   18.2081   3.5910   -0.0984  -0.0140   0.00283  0.00021     0.10 cor    1.43
  f    0.3736   0.0634    0.0014   0.0002  -0.00008  0.00000   -0.00
 sum  21.3158   4.9917   -0.1007  -0.0144   0.00283  0.00020    -1.35 v+c    0.08
 E_band         2.86276487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0004  -0.00000  0.00000    -2.34 s      2.99
  p    2.4969   0.7718   -0.0026  -0.0006   0.00009 -0.00001     0.00 ns    -0.01
  d   17.1888   4.5998    0.0695  -0.0295  -0.00769  0.00027     0.22 cor    2.98
  f    0.3599   0.0605    0.0013   0.0002  -0.00008  0.00000   -0.00
 sum  20.2208   6.0709    0.0684  -0.0303  -0.00768  0.00026    -2.12 v+c    0.86
 E_band         3.49914511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0014   0.0001  -0.00000 -0.00000     0.37 s      0.01
  p    1.5605   1.5397    0.0034  -0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0033  -0.0004   0.00031 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0007  -0.0001   0.00004 -0.00000    0.00
 sum   4.0956   3.0090    0.0009  -0.0005   0.00028  0.00000     0.38 v+c    0.39
 E_band         1.26769173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0013  -0.0000  -0.00000  0.00000    -0.13 s      0.04
  p    2.2119   0.7197    0.0020  -0.0004  -0.00008  0.00000     0.01 ns    -0.00
  d   12.4543   2.5913    0.0664  -0.0005  -0.00291  0.00004     0.01 cor    0.04
  f    0.3845   0.0685   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum  15.2751   3.9326    0.0691  -0.0011  -0.00295  0.00004    -0.11 v+c   -0.07
 E_band         2.16563194 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0013   0.0000  -0.00000 -0.00000     0.37 s     -0.62
  p    2.1074   0.7788    0.0022  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.1913   3.5855    0.1155   0.0061  -0.00334 -0.00015    -0.06 cor   -0.62
  f    0.3690   0.0654   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum  19.8936   5.0237    0.1184   0.0057  -0.00339 -0.00014     0.32 v+c   -0.31
 E_band         2.80907280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0013   0.0006  -0.00000 -0.00000     3.49 s     -5.99
  p    2.0897   0.8112    0.0013   0.0006  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.2279   4.6074    0.0974   0.0589   0.02082 -0.00078    -0.55 cor   -5.96
  f    0.3544   0.0625   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.9032   6.1041    0.0995   0.0600   0.02079 -0.00079     2.93 v+c   -3.03
 E_band         3.45954931 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3327   9.0000             0.0038           -0.00011
 E_band         4.88609178 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679188324233     
 <SCF>:   QEL    21.898325360112754     
 <SCF>:   QEL    22.991720883643506     
 <SCF>:   QEL    24.070920049402631     
 <SCF>:   QEL    13.009009608917998     
 <SCF>:   QEL    21.932553856683565     
 <SCF>:   QEL    23.023736680619734     
 <SCF>:   QEL    24.104132801546900     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10413   0.10413   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107319

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.4588D-05     B =  3.2504D-05
     rms-error for type  2:  V =  4.6499D-05     B =  5.0475D-05
     rms-error for type  3:  V =  4.0122D-05     B =  1.5066D-04
     rms-error for type  4:  V =  5.3300D-05     B =  5.4066D-05
     rms-error for type  5:  V =  4.0516D-05     B =  9.1864D-06
     rms-error for type  6:  V =  7.9945D-05     B =  2.7303D-05
     rms-error for type  7:  V =  2.8872D-05     B =  7.1265D-05
     rms-error for type  8:  V =  1.6247D-04     B =  1.6766D-04
     iter.  73     average:  V =  1.6247D-04     B =  1.6766D-04

     execution time for last iteration        11.942 sec


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


 *******************************************************************************
  73 ERR 0.162E-03 0.168E-03 EF  0.69874  0.00000 D  31.333 M   0.0038  -0.0001
     ETOT      -3090.30107319    SCF - cycle not converged  -  continue
 *******************************************************************************



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

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389305     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995396
          Al     1  13   2  p  3/2      -3.963071     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625138     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135865     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691701
          Ti     2  22   2  p  3/2     -31.268701     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033612     2     2    core     -
          V      3  23   2  s  1/2     -42.988960     2     4    core     -
          V      3  23   2  p  1/2     -36.113317
          V      3  23   2  p  3/2     -35.593024     6    10    core     -
          V      3  23   3  s  1/2      -3.935467     2    12    core     -
          V      3  23   3  p  1/2      -2.079211
          V      3  23   3  p  3/2      -2.017770     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205918     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051102     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739340
          Cr     4  24   2  p  3/2     -40.105746     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490500     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460161
          Cr     4  24   3  p  3/2      -2.383447     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645740     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158202     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713847
          Ti     6  22   2  p  3/2     -31.290857     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389889     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704496
          Ti     6  22   3  p  3/2      -1.656246     6    18    core     -

          V      7  23   1  s  1/2    -392.053218     2     2    core     -
          V      7  23   2  s  1/2     -43.009073     2     4    core     -
          V      7  23   2  p  1/2     -36.133364
          V      7  23   2  p  3/2     -35.613074     6    10    core     -
          V      7  23   3  s  1/2      -3.952152     2    12    core     -
          V      7  23   3  p  1/2      -2.094962
          V      7  23   3  p  3/2      -2.033412     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218636     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063069     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751365
          Cr     8  24   2  p  3/2     -40.117766     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501109     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470254
          Cr     8  24   3  p  3/2      -2.393473     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930812      -345271.894    -0.997
   1   1s1/2  1/2  -1   2    -109.38930278       345271.897     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230067       -23338.534    -1.000
   1   2s1/2  1/2  -1   2      -6.75229479        23338.531     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307396        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307168        -1181.616    -0.333
   1   2p1/2 -1/2   1   5      -3.99539507        -6005.556     0.333
   1   2p3/2  1/2  -2   3      -3.96306940         1181.198     0.333
   1   2p1/2  1/2   1   2      -3.99539736         6005.974    -0.333
   1   2p3/2  3/2  -2   2      -3.96306712         3544.221     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    -355.62513819     -1761355.382    -0.992
   2   1s1/2  1/2  -1   1    -355.62513746      1761355.384     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589160      -154129.660    -0.999
   2   2s1/2  1/2  -1   2     -38.13583783       154129.951     0.999
                                                      0.291    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872279       -25846.394    -0.998
   2   2p3/2 -1/2  -2   4     -31.26870857        -8616.201    -0.333
   2   2p1/2 -1/2   1   5     -31.69169430       -45067.312     0.332
   2   2p3/2  1/2  -2   3     -31.26869435         8614.745     0.333
   2   2p1/2  1/2   1   3     -31.69170825        45068.717    -0.332
   2   2p3/2  3/2  -2   2     -31.26868013        25846.443     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37282632       -21224.943    -1.000
   2   3s1/2  1/2  -1   3      -3.37267123        21224.883     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.64067942        -2967.232    -1.000
   2   3p3/2 -1/2  -2   4      -1.64062857         -991.723    -0.330
   2   3p1/2 -1/2   1   5      -1.68869185        -5185.924     0.330
   2   3p3/2  1/2  -2   3      -1.64057783          986.451     0.336
   2   3p1/2  1/2   1   3      -1.68874270         5191.211    -0.336
   2   3p3/2  3/2  -2   3      -1.64052719         2967.216     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.232
                                      (S)             0.234
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000100

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03361325     -2023733.374    -0.991
   3   1s1/2  1/2  -1   2    -392.03361126      2023733.422     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98914181      -180157.049    -0.998
   3   2s1/2  1/2  -1   3     -42.98877755       180159.054     0.998
                                                      2.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.59316758       -30275.945    -0.998
   3   2p3/2 -1/2  -2   3     -35.59307196       -10096.703    -0.332
   3   2p1/2 -1/2   1   5     -36.11326996       -53009.014     0.331
   3   2p3/2  1/2  -2   3     -35.59297637        10087.381     0.333
   3   2p1/2  1/2   1   3     -36.11336356        53017.992    -0.332
   3   2p3/2  3/2  -2   3     -35.59288082        30276.284     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93594010       -25390.619    -1.000
   3   3s1/2  1/2  -1   3      -3.93499414        25389.985     1.000
                                                     -0.634     0.000

   3   3p3/2 -3/2  -2  14      -2.01823275        -3599.859    -1.000
   3   3p3/2 -1/2  -2   4      -2.01792122        -1215.498    -0.320
   3   3p1/2 -1/2   1   5      -2.07905951        -6307.420     0.320
   3   3p3/2  1/2  -2   3      -2.01761285         1185.027     0.347
   3   3p1/2  1/2   1   3      -2.07936883         6338.038    -0.346
   3   3p3/2  3/2  -2   3      -2.01730754         3599.709     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.411
                                      (S)             1.419
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000270

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20592157     -2312159.767    -0.990
   4   1s1/2  1/2  -1   2    -430.20591451      2312159.917     0.990
                                                      0.150    -0.000

   4   2s1/2 -1/2  -1   7     -48.05154854      -209106.892    -0.998
   4   2s1/2  1/2  -1   3     -48.05065478       209111.856     0.998
                                                      4.965    -0.000

   4   2p3/2 -3/2  -2   9     -40.10609660       -35186.169    -0.998
   4   2p3/2 -1/2  -2   3     -40.10586276       -11739.761    -0.332
   4   2p1/2 -1/2   1   5     -40.73922586       -61872.723     0.331
   4   2p3/2  1/2  -2   3     -40.10562908        11718.000     0.334
   4   2p1/2  1/2   1   3     -40.73945439        61893.632    -0.333
   4   2p3/2  3/2  -2   3     -40.10539557        35187.008     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49154928       -29941.956    -1.000
   4   3s1/2  1/2  -1   3      -4.48945108        29939.795     1.000
                                                     -2.161     0.000

   4   3p3/2 -3/2  -2  14      -2.38446671        -4284.924    -1.000
   4   3p3/2 -1/2  -2   4      -2.38377475        -1461.530    -0.309
   4   3p1/2 -1/2   1   5      -2.45983179        -7529.233     0.309
   4   3p3/2  1/2  -2   4      -2.38309520         1397.416     0.357
   4   3p1/2  1/2   1   4      -2.46051444         7593.835    -0.356
   4   3p3/2  3/2  -2   3      -2.38242743         4284.436     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.941
                                      (S)             2.954
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000238

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873862      -345274.873    -0.997
   5   1s1/2  1/2  -1   2    -109.40874107       345274.877     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666599       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666775        23349.226     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758314        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97758376        -1182.203    -0.333
   5   2p1/2 -1/2   1   5      -4.00993516        -6010.114     0.333
   5   2p3/2  1/2  -2   3      -3.97758439         1182.317     0.333
   5   2p1/2  1/2   1   3      -4.00993454         6009.998    -0.333
   5   2p3/2  3/2  -2   2      -3.97758501         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64574139     -1761353.966    -0.992
   6   1s1/2  1/2  -1   2    -355.64573813      1761353.980     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820281      -154128.907    -0.999
   6   2s1/2  1/2  -1   2     -38.15820041       154128.904     0.999
                                                     -0.003     0.000

   6   2p3/2 -3/2  -2  10     -31.29085834       -25845.960    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085725        -8615.376    -0.333
   6   2p1/2 -1/2   1   5     -31.71384680       -45067.138     0.332
   6   2p3/2  1/2  -2   6     -31.29085616         8615.264     0.333
   6   2p1/2  1/2   1   2     -31.71384790        45067.251    -0.332
   6   2p3/2  3/2  -2   2     -31.29085507        25845.959     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989380       -21253.725    -1.000
   6   3s1/2  1/2  -1   3      -3.38988342        21253.755     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625256        -2973.865    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624830         -991.511    -0.333
   6   3p1/2 -1/2   1   5      -1.70449345        -5199.695     0.333
   6   3p3/2  1/2  -2   3      -1.65624404          991.070     0.333
   6   3p1/2  1/2   1   3      -1.70449765         5200.124    -0.333
   6   3p3/2  3/2  -2   3      -1.65623978         2973.876     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:  0.00000050

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05321924     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05321727      2023733.617     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00899094      -180158.599    -0.998
   7   2s1/2  1/2  -1   3     -43.00915565       180157.678     0.998
                                                     -0.920     0.000

   7   2p3/2 -3/2  -2   9     -35.61300942       -30276.082    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305226       -10089.913    -0.333
   7   2p1/2 -1/2   1   5     -36.13338469       -53015.309     0.332
   7   2p3/2  1/2  -2   3     -35.61309510        10094.091     0.332
   7   2p1/2  1/2   1   3     -36.13334276        53011.290    -0.332
   7   2p3/2  3/2  -2   2     -35.61313796        30275.926     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95193975       -25411.966    -1.000
   7   3s1/2  1/2  -1   3      -3.95236361        25412.281     1.000
                                                      0.316    -0.000

   7   3p3/2 -3/2  -2  14      -2.03320611        -3605.058    -1.000
   7   3p3/2 -1/2  -2   4      -2.03334306        -1194.972    -0.339
   7   3p1/2 -1/2   1   5      -2.09503203        -6338.865     0.339
   7   3p3/2  1/2  -2   3      -2.03348062         1208.559     0.327
   7   3p1/2  1/2   1   3      -2.09489399         6325.201    -0.327
   7   3p3/2  3/2  -2   3      -2.03361880         3605.136     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.614
                                      (S)            -0.617
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000087

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21863163     -2312162.251    -0.990
   8   1s1/2  1/2  -1   2    -430.21863999      2312161.963     0.990
                                                     -0.288     0.000

   8   2s1/2 -1/2  -1   7     -48.06217785      -209115.377    -0.998
   8   2s1/2  1/2  -1   3     -48.06395956       209105.455     0.998
                                                     -9.922     0.000

   8   2p3/2 -3/2  -2   9     -40.11706783       -35187.687    -0.998
   8   2p3/2 -1/2  -2   3     -40.11753233       -11707.362    -0.335
   8   2p1/2 -1/2   1   5     -40.75159300       -61904.391     0.334
   8   2p3/2  1/2  -2   3     -40.11799750        11750.678     0.331
   8   2p1/2  1/2   1   3     -40.75113814        61862.776    -0.330
   8   2p3/2  3/2  -2   3     -40.11846333        35186.011     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.49901866       -29950.164    -1.000
   8   3s1/2  1/2  -1   3      -4.50319859        29954.469     1.000
                                                      4.305    -0.000

   8   3p3/2 -3/2  -2  14      -2.39144183        -4287.243    -1.000
   8   3p3/2 -1/2  -2   4      -2.39274886        -1370.273    -0.379
   8   3p1/2 -1/2   1   5      -2.47098079        -7627.389     0.379
   8   3p3/2  1/2  -2   4      -2.39410128         1498.081     0.285
   8   3p1/2  1/2   1   4      -2.46962216         7498.608    -0.285
   8   3p3/2  3/2  -2   3      -2.39550419         4288.217     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.880
                                      (S)            -5.906
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000403


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321202464
                  INT       -0.0321202464     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000394138
                  INT       -0.0000394138     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009596
                  INT        0.0000009596     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280372539
                  INT       -0.0280372539     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000724355
                  INT       -0.0000724355     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000250443
                  INT       -0.0000250443     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032063125
                  INT       -0.0032063125     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008597159
                  INT       -0.0008597159     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000189571
                  INT        0.0000189571     RAT   1.0000000000
 IT   4  charge   DNS        0.0132968621
                  INT        0.0132968621     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010572666
                  INT       -0.0010572666     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008707
                  INT       -0.0000008707     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326986780
                  INT       -0.0326986780     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000403144
                  INT       -0.0000403144     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000986
                  INT       -0.0000000986     RAT   1.0000000007
 IT   6  charge   DNS       -0.0482357935
                  INT       -0.0482357935     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002053686
                  INT       -0.0002053686     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000062473
                  INT        0.0000062473     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396066996
                  INT       -0.0396066996     RAT   1.0000000000
 IT   7  spin     DNS        0.0000865424
                  INT        0.0000865424     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000186240
                  INT       -0.0000186240     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221010744
                  INT       -0.0221010744     RAT   1.0000000000
 IT   8  spin     DNS        0.0015734707
                  INT        0.0015734707     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000779507
                  INT       -0.0000779507     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000040585
 <SCF>:     TOTDOSEF    31.3325862936  TOTDOSEFX   31.3325862936

 <CHRDNS>:  TOTNOS       9.0000040585  DQ           0.0000040585
 <CHRDNS>:  TOTDOS      31.3325862936  TOTDOSX     31.3325862936


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000406 els.
 E_F CORRECTION     -0.00000013
 NEW FERMI ENERGY    0.69873970


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0003  -0.0002  -0.00000  0.00000    -0.48 s      0.00
  p    1.6246   1.5356    0.0028  -0.0003   0.00014 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0064   0.0002  -0.00041 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0014   0.0002  -0.00010  0.00000   -0.00
 sum   3.6843   2.9717    0.0109   0.0000  -0.00037 -0.00001    -0.48 v+c   -0.48
 E_band         1.28615046 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.59 s      0.23
  p    2.7372   0.6657   -0.0060  -0.0001   0.00005 -0.00001    -0.01 ns    -0.00
  d   16.9884   2.6026   -0.1605  -0.0023   0.00736 -0.00010    -0.01 cor    0.23
  f    0.3878   0.0666    0.0014   0.0002  -0.00008  0.00000   -0.00
 sum  20.2939   3.8983   -0.1652  -0.0023   0.00734 -0.00011    -0.62 v+c   -0.39
 E_band         2.21300432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0003  -0.00000  0.00000    -1.43 s      1.42
  p    2.5587   0.7313   -0.0036  -0.0003   0.00008 -0.00001    -0.01 ns    -0.01
  d   18.2080   3.5910   -0.0970  -0.0138   0.00278  0.00020     0.10 cor    1.41
  f    0.3736   0.0634    0.0014   0.0002  -0.00008  0.00000   -0.00
 sum  21.3156   4.9917   -0.0992  -0.0142   0.00278  0.00020    -1.33 v+c    0.08
 E_band         2.86276306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0004  -0.00000  0.00000    -2.31 s      2.95
  p    2.4969   0.7718   -0.0025  -0.0006   0.00009 -0.00001     0.00 ns    -0.01
  d   17.1887   4.5998    0.0686  -0.0291  -0.00759  0.00026     0.22 cor    2.94
  f    0.3599   0.0605    0.0013   0.0002  -0.00008  0.00000   -0.00
 sum  20.2207   6.0709    0.0675  -0.0299  -0.00758  0.00026    -2.09 v+c    0.85
 E_band         3.49914373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0014   0.0001  -0.00000 -0.00000     0.37 s      0.01
  p    1.5605   1.5397    0.0034  -0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0033  -0.0004   0.00031 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0007  -0.0001   0.00004 -0.00000    0.00
 sum   4.0956   3.0090    0.0009  -0.0005   0.00028  0.00000     0.38 v+c    0.39
 E_band         1.26769128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0013  -0.0000  -0.00000  0.00000    -0.13 s      0.04
  p    2.2118   0.7197    0.0019  -0.0004  -0.00008  0.00000     0.01 ns    -0.00
  d   12.4543   2.5913    0.0655  -0.0005  -0.00287  0.00004     0.01 cor    0.04
  f    0.3845   0.0685   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum  15.2750   3.9326    0.0682  -0.0010  -0.00291  0.00004    -0.11 v+c   -0.07
 E_band         2.16563086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0013   0.0000  -0.00000 -0.00000     0.37 s     -0.62
  p    2.1074   0.7788    0.0022  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.1913   3.5855    0.1140   0.0060  -0.00329 -0.00014    -0.06 cor   -0.61
  f    0.3690   0.0654   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum  19.8935   5.0237    0.1169   0.0057  -0.00334 -0.00014     0.31 v+c   -0.30
 E_band         2.80907214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0013   0.0006  -0.00000 -0.00000     3.44 s     -5.91
  p    2.0897   0.8112    0.0013   0.0006  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.2280   4.6075    0.0962   0.0581   0.02053 -0.00077    -0.54 cor   -5.88
  f    0.3544   0.0625   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.9033   6.1041    0.0982   0.0592   0.02050 -0.00078     2.89 v+c   -2.99
 E_band         3.45955506 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3326   9.0000             0.0037           -0.00011
 E_band         4.88609125 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678664456311     
 <SCF>:   QEL    21.898321962720782     
 <SCF>:   QEL    22.991718745640416     
 <SCF>:   QEL    24.070918236025442     
 <SCF>:   QEL    13.009009188431458     
 <SCF>:   QEL    21.932552627678294     
 <SCF>:   QEL    23.023736565600053     
 <SCF>:   QEL    24.104141763540827     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00608   0.00426
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00608   0.00426
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00608   0.00426
       4   721  24  24.07092   0.07092   0.00000    1  -0.00608   0.00426
       5   721  13  13.00901   0.00901  -0.00000    2   0.00608  -0.00426
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02374   0.02374   0.00000    2   0.00608  -0.00426
       8   721  24  24.10414   0.10414  -0.00000    2   0.00608  -0.00426

     total energy       -3090.30107320

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  2.4804D-05     B =  3.2952D-05
     rms-error for type  2:  V =  2.5779D-05     B =  5.1111D-05
     rms-error for type  3:  V =  3.2653D-05     B =  1.5178D-04
     rms-error for type  4:  V =  5.9920D-05     B =  5.3637D-05
     rms-error for type  5:  V =  2.0849D-05     B =  9.3657D-06
     rms-error for type  6:  V =  4.9746D-05     B =  2.8326D-05
     rms-error for type  7:  V =  1.3668D-05     B =  7.0885D-05
     rms-error for type  8:  V =  7.2136D-05     B =  1.6591D-04
     iter.  74     average:  V =  7.2136D-05     B =  1.6591D-04

     execution time for last iteration        11.939 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  74 ERR 0.721E-04 0.166E-03 EF  0.69874 -0.00000 D  31.333 M   0.0037  -0.0001
     ETOT      -3090.30107320    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389306     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995396
          Al     1  13   2  p  3/2      -3.963071     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625139     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135865     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691702
          Ti     2  22   2  p  3/2     -31.268702     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033613     2     2    core     -
          V      3  23   2  s  1/2     -42.988960     2     4    core     -
          V      3  23   2  p  1/2     -36.113317
          V      3  23   2  p  3/2     -35.593025     6    10    core     -
          V      3  23   3  s  1/2      -3.935467     2    12    core     -
          V      3  23   3  p  1/2      -2.079211
          V      3  23   3  p  3/2      -2.017770     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205919     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051102     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739341
          Cr     4  24   2  p  3/2     -40.105747     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460161
          Cr     4  24   3  p  3/2      -2.383447     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645741     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158202     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713848
          Ti     6  22   2  p  3/2     -31.290857     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389889     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704496
          Ti     6  22   3  p  3/2      -1.656246     6    18    core     -

          V      7  23   1  s  1/2    -392.053219     2     2    core     -
          V      7  23   2  s  1/2     -43.009074     2     4    core     -
          V      7  23   2  p  1/2     -36.133364
          V      7  23   2  p  3/2     -35.613074     6    10    core     -
          V      7  23   3  s  1/2      -3.952152     2    12    core     -
          V      7  23   3  p  1/2      -2.094963
          V      7  23   3  p  3/2      -2.033413     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218639     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063071     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751368
          Cr     8  24   2  p  3/2     -40.117768     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501110     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470255
          Cr     8  24   3  p  3/2      -2.393474     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930831      -345271.894    -0.997
   1   1s1/2  1/2  -1   2    -109.38930325       345271.897     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230067       -23338.534    -1.000
   1   2s1/2  1/2  -1   2      -6.75229510        23338.531     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307393        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307177        -1181.605    -0.333
   1   2p1/2 -1/2   1   5      -3.99539529        -6005.567     0.333
   1   2p3/2  1/2  -2   3      -3.96306961         1181.209     0.333
   1   2p1/2  1/2   1   2      -3.99539745         6005.963    -0.333
   1   2p3/2  3/2  -2   2      -3.96306745         3544.221     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    -355.62513912     -1761355.382    -0.992
   2   1s1/2  1/2  -1   1    -355.62513844      1761355.385     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13589097      -154129.667    -0.999
   2   2s1/2  1/2  -1   2     -38.13583946       154129.946     0.999
                                                      0.279    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872245       -25846.395    -0.998
   2   2p3/2 -1/2  -2   4     -31.26870883        -8616.170    -0.333
   2   2p1/2 -1/2   1   5     -31.69169516       -45067.342     0.332
   2   2p3/2  1/2  -2   3     -31.26869521         8614.776     0.333
   2   2p1/2  1/2   1   3     -31.69170851        45068.688    -0.332
   2   2p3/2  3/2  -2   2     -31.26868159        25846.442     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37282301       -21224.943    -1.000
   2   3s1/2  1/2  -1   3      -3.37267444        21224.886     1.000
                                                     -0.057     0.000

   2   3p3/2 -3/2  -2  14      -1.64067614        -2967.232    -1.000
   2   3p3/2 -1/2  -2   4      -1.64062743         -991.611    -0.331
   2   3p1/2 -1/2   1   5      -1.68869283        -5186.036     0.330
   2   3p3/2  1/2  -2   3      -1.64057882          986.561     0.336
   2   3p1/2  1/2   1   3      -1.68874155         5191.101    -0.336
   2   3p3/2  3/2  -2   3      -1.64053031         2967.216     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.222
                                      (S)             0.224
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000095

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03361400     -2023733.375    -0.991
   3   1s1/2  1/2  -1   2    -392.03361212      2023733.421     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98913543      -180157.088    -0.998
   3   2s1/2  1/2  -1   3     -42.98878513       180159.016     0.998
                                                      1.929    -0.000

   3   2p3/2 -3/2  -2   9     -35.59316270       -30275.952    -0.998
   3   2p3/2 -1/2  -2   3     -35.59307075       -10096.524    -0.332
   3   2p1/2 -1/2   1   5     -36.11327238       -53009.186     0.331
   3   2p3/2  1/2  -2   3     -35.59297883        10087.560     0.333
   3   2p1/2  1/2   1   3     -36.11336239        53017.820    -0.332
   3   2p3/2  3/2  -2   3     -35.59288694        30276.278     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93592225       -25390.608    -1.000
   3   3s1/2  1/2  -1   3      -3.93501255        25389.998     1.000
                                                     -0.610     0.000

   3   3p3/2 -3/2  -2  14      -2.01821526        -3599.856    -1.000
   3   3p3/2 -1/2  -2   4      -2.01791581        -1214.889    -0.320
   3   3p1/2 -1/2   1   5      -2.07906547        -6308.033     0.320
   3   3p3/2  1/2  -2   3      -2.01761926         1185.586     0.346
   3   3p1/2  1/2   1   3      -2.07936293         6337.476    -0.346
   3   3p3/2  3/2  -2   3      -2.01732554         3599.712     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.357
                                      (S)             1.364
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000260

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20592252     -2312159.771    -0.990
   4   1s1/2  1/2  -1   2    -430.20591577      2312159.914     0.990
                                                      0.144    -0.000

   4   2s1/2 -1/2  -1   7     -48.05152919      -209107.004    -0.998
   4   2s1/2  1/2  -1   3     -48.05067571       209111.745     0.998
                                                      4.741    -0.000

   4   2p3/2 -3/2  -2   9     -40.10608164       -35186.188    -0.998
   4   2p3/2 -1/2  -2   3     -40.10585834       -11739.269    -0.332
   4   2p1/2 -1/2   1   5     -40.73923183       -61873.196     0.331
   4   2p3/2  1/2  -2   3     -40.10563519        11718.489     0.334
   4   2p1/2  1/2   1   3     -40.73945006        61893.163    -0.333
   4   2p3/2  3/2  -2   3     -40.10541220        35186.989     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49150227       -29941.909    -1.000
   4   3s1/2  1/2  -1   3      -4.48949879        29939.844     1.000
                                                     -2.065     0.000

   4   3p3/2 -3/2  -2  14      -2.38442099        -4284.913    -1.000
   4   3p3/2 -1/2  -2   4      -2.38376081        -1459.972    -0.310
   4   3p1/2 -1/2   1   5      -2.45984646        -7530.803     0.310
   4   3p3/2  1/2  -2   4      -2.38311194         1398.754     0.356
   4   3p1/2  1/2   1   4      -2.46049830         7592.486    -0.355
   4   3p3/2  3/2  -2   3      -2.38247381         4284.447     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.807
                                      (S)             2.820
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000227

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873904      -345274.873    -0.997
   5   1s1/2  1/2  -1   2    -109.40874141       345274.877     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666628       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666800        23349.226     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758342        -3546.779    -1.000
   5   2p3/2 -1/2  -2   4      -3.97758403        -1182.204    -0.333
   5   2p1/2 -1/2   1   5      -4.00993542        -6010.112     0.333
   5   2p3/2  1/2  -2   3      -3.97758464         1182.316     0.333
   5   2p1/2  1/2   1   3      -4.00993481         6009.999    -0.333
   5   2p3/2  3/2  -2   2      -3.97758525         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64574218     -1761353.967    -0.992
   6   1s1/2  1/2  -1   2    -355.64573905      1761353.980     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820301      -154128.909    -0.999
   6   2s1/2  1/2  -1   2     -38.15820120       154128.903     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.29085860       -25845.961    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085769        -8615.367    -0.333
   6   2p1/2 -1/2   1   5     -31.71384742       -45067.147     0.332
   6   2p3/2  1/2  -2   6     -31.29085678         8615.273     0.333
   6   2p1/2  1/2   1   2     -31.71384835        45067.243    -0.332
   6   2p3/2  3/2  -2   2     -31.29085586        25845.959     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989308       -21253.726    -1.000
   6   3s1/2  1/2  -1   3      -3.38988461        21253.754     1.000
                                                      0.029    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625180        -2973.865    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624820         -991.476    -0.333
   6   3p1/2 -1/2   1   5      -1.70449401        -5199.729     0.333
   6   3p3/2  1/2  -2   3      -1.65624461          991.104     0.333
   6   3p1/2  1/2   1   3      -1.70449755         5200.090    -0.333
   6   3p3/2  3/2  -2   3      -1.65624101         2973.876     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.036
                                      (S)             0.036
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000047

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05321985     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05321796      2023733.618     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00899444      -180158.582    -0.998
   7   2s1/2  1/2  -1   3     -43.00915299       180157.696     0.998
                                                     -0.886     0.000

   7   2p3/2 -3/2  -2   9     -35.61301227       -30276.079    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305351       -10089.991    -0.333
   7   2p1/2 -1/2   1   5     -36.13338435       -53015.234     0.332
   7   2p3/2  1/2  -2   3     -35.61309475        10094.013     0.333
   7   2p1/2  1/2   1   3     -36.13334400        53011.365    -0.332
   7   2p3/2  3/2  -2   2     -35.61313600        30275.929     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95194799       -25411.971    -1.000
   7   3s1/2  1/2  -1   3      -3.95235600        25412.275     1.000
                                                      0.304    -0.000

   7   3p3/2 -3/2  -2  14      -2.03321415        -3605.060    -1.000
   7   3p3/2 -1/2  -2   4      -2.03334600        -1195.221    -0.339
   7   3p1/2 -1/2   1   5      -2.09502973        -6338.614     0.339
   7   3p3/2  1/2  -2   3      -2.03347842         1208.300     0.327
   7   3p1/2  1/2   1   3      -2.09489685         6325.461    -0.327
   7   3p3/2  3/2  -2   3      -2.03361142         3605.134     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.591
                                      (S)            -0.594
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000084

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21863479     -2312162.244    -0.990
   8   1s1/2  1/2  -1   2    -430.21864274      2312161.970     0.990
                                                     -0.274     0.000

   8   2s1/2 -1/2  -1   7     -48.06222329      -209115.140    -0.998
   8   2s1/2  1/2  -1   3     -48.06391972       209105.693     0.998
                                                     -9.447     0.000

   8   2p3/2 -3/2  -2   9     -40.11710406       -35187.647    -0.998
   8   2p3/2 -1/2  -2   3     -40.11754635       -11708.392    -0.334
   8   2p1/2 -1/2   1   5     -40.75158488       -61903.401     0.333
   8   2p3/2  1/2  -2   3     -40.11798925        11749.634     0.331
   8   2p1/2  1/2   1   3     -40.75115179        61863.779    -0.330
   8   2p3/2  3/2  -2   3     -40.11843276        35186.051     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49912022       -29950.273    -1.000
   8   3s1/2  1/2  -1   3      -4.50310020        29954.370     1.000
                                                      4.097    -0.000

   8   3p3/2 -3/2  -2  14      -2.39154044        -4287.267    -1.000
   8   3p3/2 -1/2  -2   4      -2.39278706        -1372.877    -0.377
   8   3p1/2 -1/2   1   5      -2.47094538        -7624.765     0.377
   8   3p3/2  1/2  -2   4      -2.39407495         1494.559     0.287
   8   3p1/2  1/2   1   4      -2.46965158         7502.156    -0.287
   8   3p3/2  3/2  -2   3      -2.39540851         4288.194     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.599
                                      (S)            -5.624
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000383


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321203453
                  INT       -0.0321203453     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000375621
                  INT       -0.0000375621     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009145
                  INT        0.0000009145     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280361611
                  INT       -0.0280361611     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000686896
                  INT       -0.0000686896     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000238513
                  INT       -0.0000238513     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032060536
                  INT       -0.0032060536     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008211185
                  INT       -0.0008211185     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000181813
                  INT        0.0000181813     RAT   1.0000000000
 IT   4  charge   DNS        0.0132973529
                  INT        0.0132973529     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010084015
                  INT       -0.0010084015     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008036
                  INT       -0.0000008036     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326986609
                  INT       -0.0326986609     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000384233
                  INT       -0.0000384233     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000967
                  INT       -0.0000000967     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482357428
                  INT       -0.0482357428     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001958079
                  INT       -0.0001958079     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059924
                  INT        0.0000059924     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396070759
                  INT       -0.0396070759     RAT   1.0000000000
 IT   7  spin     DNS        0.0000836385
                  INT        0.0000836385     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000177791
                  INT       -0.0000177791     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221025609
                  INT       -0.0221025609     RAT   1.0000000000
 IT   8  spin     DNS        0.0014998647
                  INT        0.0014998647     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000742635
                  INT       -0.0000742635     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000068709
 <SCF>:     TOTDOSEF    31.3325426573  TOTDOSEFX   31.3325426573

 <CHRDNS>:  TOTNOS       9.0000068709  DQ           0.0000068709
 <CHRDNS>:  TOTDOS      31.3325426573  TOTDOSX     31.3325426573


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000687 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.69873948


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0002  -0.0001  -0.00000  0.00000    -0.46 s     -0.00
  p    1.6245   1.5356    0.0027  -0.0002   0.00013 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0061   0.0002  -0.00039 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0014   0.0002  -0.00009  0.00000   -0.00
 sum   3.6843   2.9717    0.0105   0.0000  -0.00035 -0.00000    -0.46 v+c   -0.46
 E_band         1.28614961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.56 s      0.22
  p    2.7372   0.6657   -0.0057  -0.0001   0.00005 -0.00001    -0.01 ns    -0.00
  d   16.9883   2.6026   -0.1531  -0.0022   0.00702 -0.00010    -0.01 cor    0.22
  f    0.3878   0.0666    0.0013   0.0002  -0.00007  0.00000   -0.00
 sum  20.2938   3.8983   -0.1575  -0.0022   0.00700 -0.00010    -0.59 v+c   -0.37
 E_band         2.21300327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0002  -0.00000  0.00000    -1.37 s      1.36
  p    2.5587   0.7313   -0.0035  -0.0003   0.00007 -0.00001    -0.00 ns    -0.01
  d   18.2078   3.5910   -0.0923  -0.0132   0.00262  0.00020     0.10 cor    1.36
  f    0.3736   0.0634    0.0013   0.0001  -0.00008  0.00000   -0.00
 sum  21.3155   4.9917   -0.0944  -0.0136   0.00262  0.00019    -1.27 v+c    0.08
 E_band         2.86276157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0004  -0.00000  0.00000    -2.20 s      2.82
  p    2.4969   0.7718   -0.0024  -0.0005   0.00008 -0.00001     0.00 ns    -0.01
  d   17.1887   4.5998    0.0654  -0.0278  -0.00725  0.00025     0.21 cor    2.81
  f    0.3599   0.0605    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum  20.2206   6.0709    0.0644  -0.0285  -0.00725  0.00025    -2.00 v+c    0.81
 E_band         3.49914357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0013   0.0001  -0.00000 -0.00000     0.35 s      0.01
  p    1.5605   1.5397    0.0032  -0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0031  -0.0004   0.00030 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum   4.0956   3.0090    0.0008  -0.0005   0.00026  0.00000     0.36 v+c    0.37
 E_band         1.26769070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0012  -0.0000  -0.00000  0.00000    -0.12 s      0.04
  p    2.2118   0.7197    0.0019  -0.0003  -0.00008  0.00000     0.01 ns    -0.00
  d   12.4542   2.5913    0.0626  -0.0005  -0.00274  0.00004     0.01 cor    0.04
  f    0.3845   0.0685   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  15.2749   3.9326    0.0652  -0.0010  -0.00278  0.00004    -0.10 v+c   -0.07
 E_band         2.16562976 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0012   0.0000  -0.00000 -0.00000     0.35 s     -0.59
  p    2.1073   0.7788    0.0021  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.1912   3.5855    0.1090   0.0058  -0.00314 -0.00014    -0.06 cor   -0.59
  f    0.3690   0.0654   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  19.8934   5.0237    0.1118   0.0055  -0.00319 -0.00014     0.30 v+c   -0.29
 E_band         2.80907082 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0012   0.0006  -0.00000 -0.00000     3.28 s     -5.62
  p    2.0896   0.8112    0.0013   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2285   4.6075    0.0919   0.0554   0.01955 -0.00074    -0.51 cor   -5.60
  f    0.3544   0.0625   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.9038   6.1041    0.0939   0.0564   0.01952 -0.00074     2.76 v+c   -2.84
 E_band         3.45956051 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0035           -0.00010
 E_band         4.88609084 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971677937701935     
 <SCF>:   QEL    21.898320444705213     
 <SCF>:   QEL    22.991717756464883     
 <SCF>:   QEL    24.070917889508593     
 <SCF>:   QEL    13.009008944972509     
 <SCF>:   QEL    21.932551934622335     
 <SCF>:   QEL    23.023736474633257     
 <SCF>:   QEL    24.104146422009645     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00608   0.00426
       2   721  22  21.89832  -0.10168   0.00000    1  -0.00608   0.00426
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00608   0.00426
       4   721  24  24.07092   0.07092   0.00000    1  -0.00608   0.00426
       5   721  13  13.00901   0.00901  -0.00000    2   0.00608  -0.00426
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02374   0.02374   0.00000    2   0.00608  -0.00426
       8   721  24  24.10415   0.10415  -0.00000    2   0.00608  -0.00426

     total energy       -3090.30107322

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  2.3292D-05     B =  3.3375D-05
     rms-error for type  2:  V =  2.0854D-05     B =  5.1447D-05
     rms-error for type  3:  V =  3.0553D-05     B =  1.5350D-04
     rms-error for type  4:  V =  5.8896D-05     B =  5.2179D-05
     rms-error for type  5:  V =  1.3879D-05     B =  9.5293D-06
     rms-error for type  6:  V =  3.6665D-05     B =  3.0275D-05
     rms-error for type  7:  V =  1.0205D-05     B =  7.0232D-05
     rms-error for type  8:  V =  3.6817D-05     B =  1.5802D-04
     iter.  75     average:  V =  5.8896D-05     B =  1.5802D-04

     execution time for last iteration        11.935 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  75 ERR 0.589E-04 0.158E-03 EF  0.69874 -0.00000 D  31.333 M   0.0035  -0.0001
     ETOT      -3090.30107322    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389305     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995397
          Al     1  13   2  p  3/2      -3.963071     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625130     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135862     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691698
          Ti     2  22   2  p  3/2     -31.268698     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033604     2     2    core     -
          V      3  23   2  s  1/2     -42.988957     2     4    core     -
          V      3  23   2  p  1/2     -36.113313
          V      3  23   2  p  3/2     -35.593021     6    10    core     -
          V      3  23   3  s  1/2      -3.935467     2    12    core     -
          V      3  23   3  p  1/2      -2.079211
          V      3  23   3  p  3/2      -2.017770     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205903     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051096     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739333
          Cr     4  24   2  p  3/2     -40.105739     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490500     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460161
          Cr     4  24   3  p  3/2      -2.383447     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645735     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158200     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713846
          Ti     6  22   2  p  3/2     -31.290855     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389889     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704496
          Ti     6  22   3  p  3/2      -1.656246     6    18    core     -

          V      7  23   1  s  1/2    -392.053212     2     2    core     -
          V      7  23   2  s  1/2     -43.009071     2     4    core     -
          V      7  23   2  p  1/2     -36.133361
          V      7  23   2  p  3/2     -35.613071     6    10    core     -
          V      7  23   3  s  1/2      -3.952152     2    12    core     -
          V      7  23   3  p  1/2      -2.094963
          V      7  23   3  p  3/2      -2.033413     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218624     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063066     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751361
          Cr     8  24   2  p  3/2     -40.117762     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501110     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470255
          Cr     8  24   3  p  3/2      -2.393474     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930768      -345271.894    -0.997
   1   1s1/2  1/2  -1   2    -109.38930283       345271.896     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230076       -23338.533    -1.000
   1   2s1/2  1/2  -1   2      -6.75229544        23338.530     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307395        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307189        -1181.596    -0.333
   1   2p1/2 -1/2   1   5      -3.99539549        -6005.575     0.333
   1   2p3/2  1/2  -2   3      -3.96306982         1181.217     0.333
   1   2p1/2  1/2   1   2      -3.99539756         6005.954    -0.333
   1   2p3/2  3/2  -2   2      -3.96306775         3544.221     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    -355.62513061     -1761355.376    -0.992
   2   1s1/2  1/2  -1   1    -355.62512997      1761355.378     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13588658      -154129.663    -0.999
   2   2s1/2  1/2  -1   2     -38.13583739       154129.930     0.999
                                                      0.266    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871770       -25846.394    -0.998
   2   2p3/2 -1/2  -2   4     -31.26870470        -8616.138    -0.333
   2   2p1/2 -1/2   1   5     -31.69169160       -45067.368     0.332
   2   2p3/2  1/2  -2   3     -31.26869170         8614.807     0.333
   2   2p1/2  1/2   1   3     -31.69170435        45068.653    -0.332
   2   2p3/2  3/2  -2   2     -31.26867870        25846.439     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37281951       -21224.939    -1.000
   2   3s1/2  1/2  -1   3      -3.37267767        21224.884     1.000
                                                     -0.055     0.000

   2   3p3/2 -3/2  -2  14      -1.64067273        -2967.232    -1.000
   2   3p3/2 -1/2  -2   4      -1.64062623         -991.496    -0.331
   2   3p1/2 -1/2   1   5      -1.68869381        -5186.151     0.331
   2   3p3/2  1/2  -2   3      -1.64057982          986.674     0.336
   2   3p1/2  1/2   1   3      -1.68874031         5190.987    -0.336
   2   3p3/2  3/2  -2   3      -1.64053350         2967.216     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.212
                                      (S)             0.214
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000091

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03360483     -2023733.368    -0.991
   3   1s1/2  1/2  -1   2    -392.03360305      2023733.413     0.991
                                                      0.044    -0.000

   3   2s1/2 -1/2  -1   7     -42.98912490      -180157.114    -0.998
   3   2s1/2  1/2  -1   3     -42.98878834       180158.967     0.998
                                                      1.853    -0.000

   3   2p3/2 -3/2  -2   9     -35.59315300       -30275.955    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306466       -10096.347    -0.332
   3   2p1/2 -1/2   1   5     -36.11326981       -53009.352     0.331
   3   2p3/2  1/2  -2   3     -35.59297635        10087.734     0.333
   3   2p1/2  1/2   1   3     -36.11335628        53017.647    -0.332
   3   2p3/2  3/2  -2   3     -35.59288807        30276.269     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93590432       -25390.593    -1.000
   3   3s1/2  1/2  -1   3      -3.93503031        25390.006     1.000
                                                     -0.587     0.000

   3   3p3/2 -3/2  -2  14      -2.01819774        -3599.853    -1.000
   3   3p3/2 -1/2  -2   4      -2.01791015        -1214.290    -0.321
   3   3p1/2 -1/2   1   5      -2.07907101        -6308.633     0.321
   3   3p3/2  1/2  -2   3      -2.01762523         1186.137     0.346
   3   3p1/2  1/2   1   3      -2.07935679         6336.921    -0.345
   3   3p3/2  3/2  -2   3      -2.01734293         3599.714     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:  0.00000249

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20590626     -2312159.760    -0.990
   4   1s1/2  1/2  -1   2    -430.20589981      2312159.897     0.990
                                                      0.138    -0.000

   4   2s1/2 -1/2  -1   7     -48.05150454      -209107.085    -0.998
   4   2s1/2  1/2  -1   3     -48.05068729       209111.625     0.998
                                                      4.540    -0.000

   4   2p3/2 -3/2  -2   9     -40.10605978       -35186.201    -0.998
   4   2p3/2 -1/2  -2   3     -40.10584597       -11738.825    -0.332
   4   2p1/2 -1/2   1   5     -40.73922871       -61873.613     0.331
   4   2p3/2  1/2  -2   3     -40.10563229        11718.928     0.334
   4   2p1/2  1/2   1   3     -40.73943768        61892.732    -0.332
   4   2p3/2  3/2  -2   3     -40.10541876        35186.967     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49145954       -29941.858    -1.000
   4   3s1/2  1/2  -1   3      -4.48954104        29939.882     1.000
                                                     -1.977     0.000

   4   3p3/2 -3/2  -2  14      -2.38437950        -4284.902    -1.000
   4   3p3/2 -1/2  -2   4      -2.38374777        -1458.578    -0.311
   4   3p1/2 -1/2   1   5      -2.45985913        -7532.203     0.311
   4   3p3/2  1/2  -2   4      -2.38312640         1399.958     0.355
   4   3p1/2  1/2   1   3      -2.46048335         7591.269    -0.354
   4   3p3/2  3/2  -2   3      -2.38251489         4284.456     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.689
                                      (S)             2.701
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000217

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873891      -345274.874    -0.997
   5   1s1/2  1/2  -1   2    -109.40874118       345274.877     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666601       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666766        23349.226     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758316        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758375        -1182.206    -0.333
   5   2p1/2 -1/2   1   5      -4.00993511        -6010.110     0.333
   5   2p3/2  1/2  -2   3      -3.97758433         1182.314     0.333
   5   2p1/2  1/2   1   3      -4.00993452         6010.002    -0.333
   5   2p3/2  3/2  -2   2      -3.97758492         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573616     -1761353.961    -0.992
   6   1s1/2  1/2  -1   2    -355.64573316      1761353.974     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820104      -154128.903    -0.999
   6   2s1/2  1/2  -1   2     -38.15819944       154128.896     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.29085619       -25845.959    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085535        -8615.363    -0.333
   6   2p1/2 -1/2   1   5     -31.71384512       -45067.148     0.332
   6   2p3/2  1/2  -2   6     -31.29085451         8615.276     0.333
   6   2p1/2  1/2   1   2     -31.71384597        45067.236    -0.332
   6   2p3/2  3/2  -2   2     -31.29085367        25845.957     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989264       -21253.725    -1.000
   6   3s1/2  1/2  -1   3      -3.38988491        21253.753     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625130        -2973.865    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624799         -991.462    -0.333
   6   3p1/2 -1/2   1   5      -1.70449407        -5199.743     0.333
   6   3p3/2  1/2  -2   3      -1.65624467          991.119     0.333
   6   3p1/2  1/2   1   3      -1.70449733         5200.075    -0.333
   6   3p3/2  3/2  -2   3      -1.65624136         2973.875     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000045

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05321253     -2023733.622    -0.991
   7   1s1/2  1/2  -1   2    -392.05321073      2023733.611     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00899487      -180158.556    -0.998
   7   2s1/2  1/2  -1   3     -43.00914730       180157.704     0.998
                                                     -0.852     0.000

   7   2p3/2 -3/2  -2   9     -35.61301150       -30276.074    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305115       -10090.068    -0.333
   7   2p1/2 -1/2   1   5     -36.13338038       -53015.156     0.332
   7   2p3/2  1/2  -2   3     -35.61309080        10093.935     0.333
   7   2p1/2  1/2   1   3     -36.13334158        53011.436    -0.332
   7   2p3/2  3/2  -2   2     -35.61313046        30275.930     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95195575       -25411.975    -1.000
   7   3s1/2  1/2  -1   3      -3.95234803        25412.267     1.000
                                                      0.292    -0.000

   7   3p3/2 -3/2  -2  14      -2.03322171        -3605.061    -1.000
   7   3p3/2 -1/2  -2   4      -2.03334850        -1195.468    -0.339
   7   3p1/2 -1/2   1   5      -2.09502702        -6338.364     0.339
   7   3p3/2  1/2  -2   3      -2.03347582         1208.044     0.328
   7   3p1/2  1/2   1   3      -2.09489926         6325.718    -0.328
   7   3p3/2  3/2  -2   3      -2.03360367         3605.132     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.568
                                      (S)            -0.571
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000081

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21862038     -2312162.224    -0.990
   8   1s1/2  1/2  -1   2    -430.21862798      2312161.962     0.990
                                                     -0.262     0.000

   8   2s1/2 -1/2  -1   7     -48.06225568      -209114.912    -0.998
   8   2s1/2  1/2  -1   3     -48.06387691       209105.883     0.998
                                                     -9.028     0.000

   8   2p3/2 -3/2  -2   9     -40.11712722       -35187.607    -0.998
   8   2p3/2 -1/2  -2   3     -40.11754994       -11709.299    -0.334
   8   2p1/2 -1/2   1   5     -40.75156886       -61902.521     0.333
   8   2p3/2  1/2  -2   3     -40.11797320        11748.713     0.331
   8   2p1/2  1/2   1   3     -40.75115496        61864.655    -0.330
   8   2p3/2  3/2  -2   3     -40.11839702        35186.082     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49920849       -29950.359    -1.000
   8   3s1/2  1/2  -1   3      -4.50301198        29954.276     1.000
                                                      3.917    -0.000

   8   3p3/2 -3/2  -2  14      -2.39162622        -4287.287    -1.000
   8   3p3/2 -1/2  -2   4      -2.39281934        -1375.192    -0.375
   8   3p1/2 -1/2   1   5      -2.47091298        -7622.427     0.375
   8   3p3/2  1/2  -2   4      -2.39405023         1491.467     0.289
   8   3p1/2  1/2   1   4      -2.46967643         7505.266    -0.289
   8   3p3/2  3/2  -2   3      -2.39532274         4288.173     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.351
                                      (S)            -5.374
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -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       -0.0321203784
                  INT       -0.0321203784     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000358893
                  INT       -0.0000358893     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008741
                  INT        0.0000008741     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280353054
                  INT       -0.0280353054     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000654166
                  INT       -0.0000654166     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000227979
                  INT       -0.0000227979     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032057444
                  INT       -0.0032057444     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007860729
                  INT       -0.0007860729     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000174483
                  INT        0.0000174483     RAT   1.0000000000
 IT   4  charge   DNS        0.0132981049
                  INT        0.0132981049     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009646373
                  INT       -0.0009646373     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000007644
                  INT       -0.0000007644     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326986167
                  INT       -0.0326986167     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000367289
                  INT       -0.0000367289     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000931
                  INT       -0.0000000931     RAT   0.9999999998
 IT   6  charge   DNS       -0.0482355838
                  INT       -0.0482355838     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001872099
                  INT       -0.0001872099     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000057561
                  INT        0.0000057561     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396072776
                  INT       -0.0396072776     RAT   1.0000000000
 IT   7  spin     DNS        0.0000807693
                  INT        0.0000807693     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000170158
                  INT       -0.0000170158     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221040697
                  INT       -0.0221040697     RAT   1.0000000000
 IT   8  spin     DNS        0.0014344172
                  INT        0.0014344172     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000709958
                  INT       -0.0000709958     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004540
 <SCF>:     TOTDOSEF    31.3325663447  TOTDOSEFX   31.3325663447

 <CHRDNS>:  TOTNOS       9.0000004540  DQ           0.0000004540
 <CHRDNS>:  TOTDOS      31.3325663447  TOTDOSX     31.3325663447


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000045 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873947


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0002  -0.0001  -0.00000  0.00000    -0.44 s     -0.00
  p    1.6245   1.5356    0.0026  -0.0002   0.00013 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0059   0.0002  -0.00037 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0013   0.0002  -0.00009  0.00000   -0.00
 sum   3.6843   2.9717    0.0100   0.0000  -0.00033 -0.00000    -0.44 v+c   -0.44
 E_band         1.28614965 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.53 s      0.21
  p    2.7372   0.6657   -0.0054  -0.0001   0.00005 -0.00001    -0.01 ns    -0.00
  d   16.9882   2.6026   -0.1465  -0.0021   0.00672 -0.00009    -0.01 cor    0.21
  f    0.3878   0.0666    0.0013   0.0002  -0.00007  0.00000   -0.00
 sum  20.2937   3.8983   -0.1506  -0.0021   0.00670 -0.00010    -0.56 v+c   -0.35
 E_band         2.21300707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0002  -0.00000  0.00000    -1.31 s      1.31
  p    2.5587   0.7313   -0.0033  -0.0003   0.00007 -0.00001    -0.00 ns    -0.01
  d   18.2078   3.5910   -0.0882  -0.0127   0.00249  0.00019     0.10 cor    1.30
  f    0.3736   0.0634    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum  21.3154   4.9917   -0.0902  -0.0131   0.00249  0.00018    -1.22 v+c    0.08
 E_band         2.86276346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0004  -0.00000  0.00000    -2.11 s      2.70
  p    2.4969   0.7718   -0.0023  -0.0005   0.00008 -0.00001     0.00 ns    -0.01
  d   17.1888   4.5998    0.0626  -0.0266  -0.00695  0.00024     0.20 cor    2.69
  f    0.3599   0.0605    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum  20.2207   6.0709    0.0617  -0.0273  -0.00695  0.00024    -1.91 v+c    0.78
 E_band         3.49914657 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0013   0.0001  -0.00000 -0.00000     0.34 s      0.01
  p    1.5605   1.5397    0.0031  -0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0030  -0.0004   0.00028 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum   4.0955   3.0090    0.0008  -0.0005   0.00025  0.00000     0.35 v+c    0.35
 E_band         1.26769066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0012  -0.0000  -0.00000  0.00000    -0.11 s      0.03
  p    2.2118   0.7197    0.0018  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   12.4541   2.5913    0.0600  -0.0004  -0.00262  0.00003     0.01 cor    0.03
  f    0.3845   0.0685   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  15.2749   3.9326    0.0625  -0.0009  -0.00266  0.00004    -0.10 v+c   -0.06
 E_band         2.16563002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0012   0.0000  -0.00000 -0.00000     0.34 s     -0.57
  p    2.1073   0.7788    0.0020  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   17.1911   3.5855    0.1044   0.0055  -0.00300 -0.00013    -0.06 cor   -0.57
  f    0.3690   0.0654   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  19.8933   5.0237    0.1071   0.0053  -0.00305 -0.00013     0.29 v+c   -0.28
 E_band         2.80906994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0012   0.0005  -0.00000 -0.00000     3.13 s     -5.37
  p    2.0896   0.8112    0.0012   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2288   4.6075    0.0880   0.0529   0.01868 -0.00070    -0.49 cor   -5.35
  f    0.3544   0.0625   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  23.9041   6.1041    0.0900   0.0539   0.01865 -0.00071     2.63 v+c   -2.72
 E_band         3.45955672 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3326   9.0000             0.0033           -0.00010
 E_band         4.88609147 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678482952040     
 <SCF>:   QEL    21.898326229924471     
 <SCF>:   QEL    22.991720951000200     
 <SCF>:   QEL    24.070921618056296     
 <SCF>:   QEL    13.009008756516195     
 <SCF>:   QEL    21.932552607635827     
 <SCF>:   QEL    23.023735865733610     
 <SCF>:   QEL    24.104135125223181     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10414   0.10414  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107323

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.9623D-05     B =  3.1775D-05
     rms-error for type  2:  V =  4.7396D-05     B =  4.8485D-05
     rms-error for type  3:  V =  3.9382D-05     B =  1.5117D-04
     rms-error for type  4:  V =  4.2104D-05     B =  5.0774D-05
     rms-error for type  5:  V =  3.6552D-05     B =  8.9002D-06
     rms-error for type  6:  V =  7.2995D-05     B =  2.9717D-05
     rms-error for type  7:  V =  3.2036D-05     B =  6.8310D-05
     rms-error for type  8:  V =  1.5641D-04     B =  1.4742D-04
     iter.  76     average:  V =  1.5641D-04     B =  1.5117D-04

     execution time for last iteration        11.930 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  76 ERR 0.156E-03 0.151E-03 EF  0.69874 -0.00000 D  31.333 M   0.0033  -0.0001
     ETOT      -3090.30107323    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389305     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995397
          Al     1  13   2  p  3/2      -3.963071     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625129     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135862     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691697
          Ti     2  22   2  p  3/2     -31.268698     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033603     2     2    core     -
          V      3  23   2  s  1/2     -42.988956     2     4    core     -
          V      3  23   2  p  1/2     -36.113312
          V      3  23   2  p  3/2     -35.593020     6    10    core     -
          V      3  23   3  s  1/2      -3.935467     2    12    core     -
          V      3  23   3  p  1/2      -2.079211
          V      3  23   3  p  3/2      -2.017770     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205901     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051095     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739332
          Cr     4  24   2  p  3/2     -40.105738     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490500     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460161
          Cr     4  24   3  p  3/2      -2.383447     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645734     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158200     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713845
          Ti     6  22   2  p  3/2     -31.290855     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389889     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704496
          Ti     6  22   3  p  3/2      -1.656246     6    18    core     -

          V      7  23   1  s  1/2    -392.053211     2     2    core     -
          V      7  23   2  s  1/2     -43.009071     2     4    core     -
          V      7  23   2  p  1/2     -36.133361
          V      7  23   2  p  3/2     -35.613071     6    10    core     -
          V      7  23   3  s  1/2      -3.952152     2    12    core     -
          V      7  23   3  p  1/2      -2.094963
          V      7  23   3  p  3/2      -2.033413     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218622     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063066     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751361
          Cr     8  24   2  p  3/2     -40.117761     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501110     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470255
          Cr     8  24   3  p  3/2      -2.393475     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930760      -345271.894    -0.997
   1   1s1/2  1/2  -1   2    -109.38930279       345271.896     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230079       -23338.533    -1.000
   1   2s1/2  1/2  -1   2      -6.75229551        23338.530     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307397        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307192        -1181.595    -0.333
   1   2p1/2 -1/2   1   5      -3.99539554        -6005.577     0.333
   1   2p3/2  1/2  -2   2      -3.96306987         1181.219     0.333
   1   2p1/2  1/2   1   2      -3.99539759         6005.953    -0.333
   1   2p3/2  3/2  -2   2      -3.96306782         3544.221     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    -355.62512945     -1761355.375    -0.992
   2   1s1/2  1/2  -1   1    -355.62512882      1761355.377     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13588597      -154129.663    -0.999
   2   2s1/2  1/2  -1   2     -38.13583716       154129.927     0.999
                                                      0.264    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871705       -25846.393    -0.998
   2   2p3/2 -1/2  -2   4     -31.26870415        -8616.132    -0.333
   2   2p1/2 -1/2   1   5     -31.69169114       -45067.373     0.332
   2   2p3/2  1/2  -2   3     -31.26869124         8614.812     0.333
   2   2p1/2  1/2   1   3     -31.69170379        45068.648    -0.332
   2   2p3/2  3/2  -2   2     -31.26867834        25846.438     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37281897       -21224.939    -1.000
   2   3s1/2  1/2  -1   3      -3.37267819        21224.884     1.000
                                                     -0.054     0.000

   2   3p3/2 -3/2  -2  14      -1.64067219        -2967.231    -1.000
   2   3p3/2 -1/2  -2   4      -1.64062604         -991.477    -0.331
   2   3p1/2 -1/2   1   5      -1.68869397        -5186.169     0.331
   2   3p3/2  1/2  -2   3      -1.64057998          986.692     0.336
   2   3p1/2  1/2   1   3      -1.68874012         5190.968    -0.336
   2   3p3/2  3/2  -2   3      -1.64053402         2967.216     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.211
                                      (S)             0.212
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000090

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03360355     -2023733.367    -0.991
   3   1s1/2  1/2  -1   2    -392.03360178      2023733.412     0.991
                                                      0.044    -0.000

   3   2s1/2 -1/2  -1   7     -42.98912330      -180157.119    -0.998
   3   2s1/2  1/2  -1   3     -42.98878894       180158.960     0.998
                                                      1.841    -0.000

   3   2p3/2 -3/2  -2   9     -35.59315155       -30275.956    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306379       -10096.319    -0.332
   3   2p1/2 -1/2   1   5     -36.11326950       -53009.378     0.331
   3   2p3/2  1/2  -2   3     -35.59297605        10087.762     0.333
   3   2p1/2  1/2   1   3     -36.11335541        53017.619    -0.332
   3   2p3/2  3/2  -2   3     -35.59288835        30276.268     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93590146       -25390.590    -1.000
   3   3s1/2  1/2  -1   3      -3.93503316        25390.008     1.000
                                                     -0.583     0.000

   3   3p3/2 -3/2  -2  14      -2.01819495        -3599.852    -1.000
   3   3p3/2 -1/2  -2   4      -2.01790925        -1214.194    -0.321
   3   3p1/2 -1/2   1   5      -2.07907191        -6308.729     0.321
   3   3p3/2  1/2  -2   3      -2.01762620         1186.225     0.345
   3   3p1/2  1/2   1   3      -2.07935583         6336.832    -0.345
   3   3p3/2  3/2  -2   3      -2.01734573         3599.715     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.295
                                      (S)             1.302
  *********************************************************


          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    -430.20590395     -2312159.758    -0.990
   4   1s1/2  1/2  -1   2    -430.20589755      2312159.895     0.990
                                                      0.137    -0.000

   4   2s1/2 -1/2  -1   7     -48.05150072      -209107.098    -0.998
   4   2s1/2  1/2  -1   3     -48.05068929       209111.606     0.998
                                                      4.507    -0.000

   4   2p3/2 -3/2  -2   9     -40.10605642       -35186.203    -0.998
   4   2p3/2 -1/2  -2   3     -40.10584413       -11738.753    -0.332
   4   2p1/2 -1/2   1   5     -40.73922837       -61873.680     0.331
   4   2p3/2  1/2  -2   3     -40.10563198        11718.998     0.334
   4   2p1/2  1/2   1   3     -40.73943584        61892.663    -0.332
   4   2p3/2  3/2  -2   3     -40.10541997        35186.964     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49145269       -29941.850    -1.000
   4   3s1/2  1/2  -1   3      -4.48954785        29939.888     1.000
                                                     -1.962     0.000

   4   3p3/2 -3/2  -2  14      -2.38437285        -4284.900    -1.000
   4   3p3/2 -1/2  -2   4      -2.38374569        -1458.355    -0.311
   4   3p1/2 -1/2   1   5      -2.45986119        -7532.428     0.311
   4   3p3/2  1/2  -2   4      -2.38312874         1400.152     0.354
   4   3p1/2  1/2   1   3      -2.46048096         7591.073    -0.354
   4   3p3/2  3/2  -2   3      -2.38252151         4284.457     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.670
                                      (S)             2.682
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000216

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873890      -345274.874    -0.997
   5   1s1/2  1/2  -1   2    -109.40874115       345274.877     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666598       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666762        23349.226     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758313        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758372        -1182.206    -0.333
   5   2p1/2 -1/2   1   5      -4.00993507        -6010.110     0.333
   5   2p3/2  1/2  -2   3      -3.97758430         1182.313     0.333
   5   2p1/2  1/2   1   3      -4.00993449         6010.002    -0.333
   5   2p3/2  3/2  -2   2      -3.97758488         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573533     -1761353.961    -0.992
   6   1s1/2  1/2  -1   2    -355.64573235      1761353.973     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820078      -154128.902    -0.999
   6   2s1/2  1/2  -1   2     -38.15819922       154128.895     0.999
                                                     -0.007     0.000

   6   2p3/2 -3/2  -2  10     -31.29085587       -25845.959    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085504        -8615.362    -0.333
   6   2p1/2 -1/2   1   5     -31.71384482       -45067.148     0.332
   6   2p3/2  1/2  -2   6     -31.29085421         8615.277     0.333
   6   2p1/2  1/2   1   2     -31.71384566        45067.235    -0.332
   6   2p3/2  3/2  -2   2     -31.29085338        25845.957     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989258       -21253.725    -1.000
   6   3s1/2  1/2  -1   3      -3.38988498        21253.753     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625123        -2973.865    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624796         -991.459    -0.333
   6   3p1/2 -1/2   1   5      -1.70449410        -5199.746     0.333
   6   3p3/2  1/2  -2   3      -1.65624470          991.121     0.333
   6   3p1/2  1/2   1   3      -1.70449731         5200.073    -0.333
   6   3p3/2  3/2  -2   3      -1.65624143         2973.875     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000045

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05321149     -2023733.621    -0.991
   7   1s1/2  1/2  -1   2    -392.05320970      2023733.610     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00899499      -180158.552    -0.998
   7   2s1/2  1/2  -1   3     -43.00914645       180157.706     0.998
                                                     -0.846     0.000

   7   2p3/2 -3/2  -2   9     -35.61301144       -30276.073    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305084       -10090.080    -0.333
   7   2p1/2 -1/2   1   5     -36.13337981       -53015.144     0.332
   7   2p3/2  1/2  -2   3     -35.61309024        10093.922     0.333
   7   2p1/2  1/2   1   3     -36.13334126        53011.447    -0.332
   7   2p3/2  3/2  -2   2     -35.61312964        30275.930     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95195700       -25411.976    -1.000
   7   3s1/2  1/2  -1   3      -3.95234678        25412.266     1.000
                                                      0.290    -0.000

   7   3p3/2 -3/2  -2  14      -2.03322293        -3605.061    -1.000
   7   3p3/2 -1/2  -2   4      -2.03334891        -1195.507    -0.339
   7   3p1/2 -1/2   1   5      -2.09502661        -6338.325     0.339
   7   3p3/2  1/2  -2   3      -2.03347542         1208.003     0.328
   7   3p1/2  1/2   1   3      -2.09489966         6325.759    -0.328
   7   3p3/2  3/2  -2   3      -2.03360245         3605.132     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.564
                                      (S)            -0.567
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000081

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21861839     -2312162.221    -0.990
   8   1s1/2  1/2  -1   2    -430.21862594      2312161.961     0.990
                                                     -0.260     0.000

   8   2s1/2 -1/2  -1   7     -48.06226106      -209114.875    -0.998
   8   2s1/2  1/2  -1   3     -48.06387020       209105.914     0.998
                                                     -8.961     0.000

   8   2p3/2 -3/2  -2   9     -40.11713113       -35187.601    -0.998
   8   2p3/2 -1/2  -2   3     -40.11755070       -11709.445    -0.334
   8   2p1/2 -1/2   1   5     -40.75156647       -61902.380     0.333
   8   2p3/2  1/2  -2   3     -40.11797081        11748.565     0.331
   8   2p1/2  1/2   1   3     -40.75115567        61864.796    -0.330
   8   2p3/2  3/2  -2   3     -40.11839147        35186.087     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49922273       -29950.373    -1.000
   8   3s1/2  1/2  -1   3      -4.50299784        29954.261     1.000
                                                      3.887    -0.000

   8   3p3/2 -3/2  -2  14      -2.39164007        -4287.290    -1.000
   8   3p3/2 -1/2  -2   4      -2.39282456        -1375.566    -0.375
   8   3p1/2 -1/2   1   5      -2.47090783        -7622.049     0.375
   8   3p3/2  1/2  -2   4      -2.39404629         1490.972     0.290
   8   3p1/2  1/2   1   4      -2.46968050         7505.765    -0.289
   8   3p3/2  3/2  -2   3      -2.39530900         4288.170     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.311
                                      (S)            -5.334
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -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       -0.0321203892
                  INT       -0.0321203892     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000356209
                  INT       -0.0000356209     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008676
                  INT        0.0000008676     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280351504
                  INT       -0.0280351504     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000648906
                  INT       -0.0000648906     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000226286
                  INT       -0.0000226286     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032056939
                  INT       -0.0032056939     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007804459
                  INT       -0.0007804459     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000173308
                  INT        0.0000173308     RAT   1.0000000000
 IT   4  charge   DNS        0.0132981992
                  INT        0.0132981992     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009576064
                  INT       -0.0009576064     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000007579
                  INT       -0.0000007579     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326986126
                  INT       -0.0326986126     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000364568
                  INT       -0.0000364568     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000926
                  INT       -0.0000000926     RAT   0.9999999997
 IT   6  charge   DNS       -0.0482355667
                  INT       -0.0482355667     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001858298
                  INT       -0.0001858298     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000057181
                  INT        0.0000057181     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396073212
                  INT       -0.0396073212     RAT   1.0000000000
 IT   7  spin     DNS        0.0000803113
                  INT        0.0000803113     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000168935
                  INT       -0.0000168935     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221043047
                  INT       -0.0221043047     RAT   1.0000000000
 IT   8  spin     DNS        0.0014238960
                  INT        0.0014238960     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000704705
                  INT       -0.0000704705     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003897
 <SCF>:     TOTDOSEF    31.3325614783  TOTDOSEFX   31.3325614783

 <CHRDNS>:  TOTNOS       9.0000003897  DQ           0.0000003897
 <CHRDNS>:  TOTDOS      31.3325614783  TOTDOSX     31.3325614783


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000039 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873946


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0002  -0.0001  -0.00000  0.00000    -0.43 s     -0.00
  p    1.6245   1.5356    0.0026  -0.0002   0.00013 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0058   0.0002  -0.00037 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0013   0.0002  -0.00009  0.00000   -0.00
 sum   3.6843   2.9717    0.0099   0.0000  -0.00033 -0.00000    -0.44 v+c   -0.44
 E_band         1.28614962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.53 s      0.21
  p    2.7372   0.6657   -0.0054  -0.0001   0.00005 -0.00001    -0.01 ns    -0.00
  d   16.9882   2.6026   -0.1454  -0.0020   0.00667 -0.00009    -0.01 cor    0.21
  f    0.3878   0.0666    0.0013   0.0002  -0.00007  0.00000   -0.00
 sum  20.2937   3.8983   -0.1495  -0.0021   0.00665 -0.00010    -0.56 v+c   -0.35
 E_band         2.21300744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0002  -0.00000  0.00000    -1.30 s      1.30
  p    2.5587   0.7313   -0.0033  -0.0003   0.00007 -0.00001    -0.00 ns    -0.01
  d   18.2078   3.5910   -0.0875  -0.0126   0.00247  0.00019     0.09 cor    1.30
  f    0.3736   0.0634    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum  21.3154   4.9917   -0.0895  -0.0130   0.00247  0.00018    -1.21 v+c    0.08
 E_band         2.86276360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0004  -0.00000  0.00000    -2.09 s      2.68
  p    2.4969   0.7718   -0.0022  -0.0005   0.00008 -0.00001     0.00 ns    -0.01
  d   17.1888   4.5998    0.0622  -0.0264  -0.00690  0.00024     0.20 cor    2.67
  f    0.3599   0.0605    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum  20.2207   6.0709    0.0613  -0.0271  -0.00690  0.00024    -1.90 v+c    0.77
 E_band         3.49914690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0013   0.0001  -0.00000 -0.00000     0.34 s      0.01
  p    1.5605   1.5397    0.0031  -0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0029  -0.0004   0.00028 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum   4.0955   3.0090    0.0008  -0.0005   0.00025  0.00000     0.34 v+c    0.35
 E_band         1.26769061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0012  -0.0000  -0.00000  0.00000    -0.11 s      0.03
  p    2.2118   0.7197    0.0018  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   12.4541   2.5913    0.0596  -0.0004  -0.00260  0.00003     0.01 cor    0.03
  f    0.3845   0.0685   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  15.2748   3.9326    0.0621  -0.0009  -0.00264  0.00004    -0.10 v+c   -0.06
 E_band         2.16562998 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0012   0.0000  -0.00000 -0.00000     0.34 s     -0.57
  p    2.1073   0.7788    0.0020  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   17.1911   3.5855    0.1036   0.0055  -0.00298 -0.00013    -0.06 cor   -0.56
  f    0.3690   0.0654   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  19.8933   5.0237    0.1063   0.0052  -0.00303 -0.00013     0.29 v+c   -0.27
 E_band         2.80906976 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0012   0.0005  -0.00000 -0.00000     3.11 s     -5.33
  p    2.0896   0.8112    0.0012   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2289   4.6074    0.0874   0.0525   0.01854 -0.00070    -0.49 cor   -5.31
  f    0.3544   0.0625   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  23.9042   6.1041    0.0893   0.0535   0.01851 -0.00070     2.62 v+c   -2.70
 E_band         3.45955651 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3326   9.0000             0.0033           -0.00010
 E_band         4.88609150 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678541492981     
 <SCF>:   QEL    21.898326801921748     
 <SCF>:   QEL    22.991721259240414     
 <SCF>:   QEL    24.070922048571376     
 <SCF>:   QEL    13.009008697779748     
 <SCF>:   QEL    21.932552621304090     
 <SCF>:   QEL    23.023735770724809     
 <SCF>:   QEL    24.104134082959479     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10413   0.10413  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107323

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.1245D-05     B =  3.1539D-05
     rms-error for type  2:  V =  5.0752D-05     B =  4.8046D-05
     rms-error for type  3:  V =  4.0114D-05     B =  1.5082D-04
     rms-error for type  4:  V =  3.9997D-05     B =  5.0557D-05
     rms-error for type  5:  V =  3.8661D-05     B =  8.8124D-06
     rms-error for type  6:  V =  7.6231D-05     B =  2.9642D-05
     rms-error for type  7:  V =  3.4284D-05     B =  6.8029D-05
     rms-error for type  8:  V =  1.6777D-04     B =  1.4577D-04
     iter.  77     average:  V =  1.6777D-04     B =  1.5082D-04

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  77 ERR 0.168E-03 0.151E-03 EF  0.69874 -0.00000 D  31.333 M   0.0033  -0.0001
     ETOT      -3090.30107323    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389305     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995396
          Al     1  13   2  p  3/2      -3.963071     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625133     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135863     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691699
          Ti     2  22   2  p  3/2     -31.268699     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033607     2     2    core     -
          V      3  23   2  s  1/2     -42.988958     2     4    core     -
          V      3  23   2  p  1/2     -36.113314
          V      3  23   2  p  3/2     -35.593022     6    10    core     -
          V      3  23   3  s  1/2      -3.935467     2    12    core     -
          V      3  23   3  p  1/2      -2.079211
          V      3  23   3  p  3/2      -2.017770     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205908     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051098     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739335
          Cr     4  24   2  p  3/2     -40.105741     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490500     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460161
          Cr     4  24   3  p  3/2      -2.383447     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645736     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158201     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713846
          Ti     6  22   2  p  3/2     -31.290856     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389889     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704496
          Ti     6  22   3  p  3/2      -1.656246     6    18    core     -

          V      7  23   1  s  1/2    -392.053214     2     2    core     -
          V      7  23   2  s  1/2     -43.009072     2     4    core     -
          V      7  23   2  p  1/2     -36.133362
          V      7  23   2  p  3/2     -35.613072     6    10    core     -
          V      7  23   3  s  1/2      -3.952152     2    12    core     -
          V      7  23   3  p  1/2      -2.094963
          V      7  23   3  p  3/2      -2.033413     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218628     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063068     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751363
          Cr     8  24   2  p  3/2     -40.117764     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501110     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470255
          Cr     8  24   3  p  3/2      -2.393474     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930776      -345271.894    -0.997
   1   1s1/2  1/2  -1   2    -109.38930286       345271.896     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230062       -23338.533    -1.000
   1   2s1/2  1/2  -1   2      -6.75229524        23338.530     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307383        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307174        -1181.599    -0.333
   1   2p1/2 -1/2   1   5      -3.99539533        -6005.573     0.333
   1   2p3/2  1/2  -2   3      -3.96306965         1181.215     0.333
   1   2p1/2  1/2   1   2      -3.99539742         6005.956    -0.333
   1   2p3/2  3/2  -2   2      -3.96306756         3544.221     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    -355.62513308     -1761355.378    -0.992
   2   1s1/2  1/2  -1   1    -355.62513243      1761355.380     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13588777      -154129.665    -0.999
   2   2s1/2  1/2  -1   2     -38.13583796       154129.934     0.999
                                                      0.270    -0.000

   2   2p3/2 -3/2  -2  10     -31.26871901       -25846.394    -0.998
   2   2p3/2 -1/2  -2   4     -31.26870584        -8616.146    -0.333
   2   2p1/2 -1/2   1   5     -31.69169259       -45067.361     0.332
   2   2p3/2  1/2  -2   3     -31.26869267         8614.798     0.333
   2   2p1/2  1/2   1   3     -31.69170550        45068.663    -0.332
   2   2p3/2  3/2  -2   2     -31.26867950        25846.440     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37282043       -21224.940    -1.000
   2   3s1/2  1/2  -1   3      -3.37267677        21224.884     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.64067363        -2967.232    -1.000
   2   3p3/2 -1/2  -2   4      -1.64062653         -991.527    -0.331
   2   3p1/2 -1/2   1   5      -1.68869352        -5186.120     0.330
   2   3p3/2  1/2  -2   3      -1.64057953          986.643     0.336
   2   3p1/2  1/2   1   3      -1.68874062         5191.018    -0.336
   2   3p3/2  3/2  -2   3      -1.64053262         2967.216     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.215
                                      (S)             0.217
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000092

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03360748     -2023733.370    -0.991
   3   1s1/2  1/2  -1   2    -392.03360567      2023733.415     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98912773      -180157.107    -0.998
   3   2s1/2  1/2  -1   3     -42.98878746       180158.981     0.998
                                                      1.873    -0.000

   3   2p3/2 -3/2  -2   9     -35.59315563       -30275.955    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306631       -10096.395    -0.332
   3   2p1/2 -1/2   1   5     -36.11327051       -53009.307     0.331
   3   2p3/2  1/2  -2   3     -35.59297703        10087.687     0.333
   3   2p1/2  1/2   1   3     -36.11335794        53017.693    -0.332
   3   2p3/2  3/2  -2   3     -35.59288777        30276.272     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93590908       -25390.597    -1.000
   3   3s1/2  1/2  -1   3      -3.93502544        25390.004     1.000
                                                     -0.593     0.000

   3   3p3/2 -3/2  -2  14      -2.01820241        -3599.853    -1.000
   3   3p3/2 -1/2  -2   4      -2.01791161        -1214.451    -0.321
   3   3p1/2 -1/2   1   5      -2.07906945        -6308.471     0.320
   3   3p3/2  1/2  -2   3      -2.01762356         1185.988     0.346
   3   3p1/2  1/2   1   3      -2.07935838         6337.071    -0.345
   3   3p3/2  3/2  -2   3      -2.01733818         3599.714     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.318
                                      (S)             1.325
  *********************************************************


          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    -430.20591113     -2312159.763    -0.990
   4   1s1/2  1/2  -1   2    -430.20590460      2312159.902     0.990
                                                      0.139    -0.000

   4   2s1/2 -1/2  -1   7     -48.05151111      -209107.065    -0.998
   4   2s1/2  1/2  -1   3     -48.05068444       209111.657     0.998
                                                      4.592    -0.000

   4   2p3/2 -3/2  -2   9     -40.10606568       -35186.198    -0.998
   4   2p3/2 -1/2  -2   3     -40.10584940       -11738.940    -0.332
   4   2p1/2 -1/2   1   5     -40.73922974       -61873.505     0.331
   4   2p3/2  1/2  -2   3     -40.10563326        11718.814     0.334
   4   2p1/2  1/2   1   3     -40.73944112        61892.845    -0.332
   4   2p3/2  3/2  -2   3     -40.10541727        35186.973     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49147057       -29941.871    -1.000
   4   3s1/2  1/2  -1   3      -4.48952998        29939.872     1.000
                                                     -2.000     0.000

   4   3p3/2 -3/2  -2  14      -2.38439021        -4284.905    -1.000
   4   3p3/2 -1/2  -2   4      -2.38375109        -1458.940    -0.311
   4   3p1/2 -1/2   1   5      -2.45985576        -7531.840     0.311
   4   3p3/2  1/2  -2   4      -2.38312257         1399.645     0.355
   4   3p1/2  1/2   1   4      -2.46048716         7591.585    -0.355
   4   3p3/2  3/2  -2   3      -2.38250415         4284.454     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.719
                                      (S)             2.732
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000220

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873889      -345274.874    -0.997
   5   1s1/2  1/2  -1   2    -109.40874119       345274.877     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666602       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666769        23349.226     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758317        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758376        -1182.205    -0.333
   5   2p1/2 -1/2   1   5      -4.00993513        -6010.111     0.333
   5   2p3/2  1/2  -2   3      -3.97758435         1182.314     0.333
   5   2p1/2  1/2   1   3      -4.00993453         6010.001    -0.333
   5   2p3/2  3/2  -2   2      -3.97758495         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573791     -1761353.963    -0.992
   6   1s1/2  1/2  -1   2    -355.64573488      1761353.976     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820148      -154128.905    -0.999
   6   2s1/2  1/2  -1   2     -38.15819986       154128.898     0.999
                                                     -0.007     0.000

   6   2p3/2 -3/2  -2  10     -31.29085678       -25845.960    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085593        -8615.363    -0.333
   6   2p1/2 -1/2   1   5     -31.71384570       -45067.148     0.332
   6   2p3/2  1/2  -2   6     -31.29085508         8615.276     0.333
   6   2p1/2  1/2   1   2     -31.71384656        45067.238    -0.332
   6   2p3/2  3/2  -2   2     -31.29085423        25845.958     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989261       -21253.725    -1.000
   6   3s1/2  1/2  -1   3      -3.38988481        21253.753     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625129        -2973.865    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624794         -991.463    -0.333
   6   3p1/2 -1/2   1   5      -1.70449400        -5199.741     0.333
   6   3p3/2  1/2  -2   3      -1.65624459          991.117     0.333
   6   3p1/2  1/2   1   3      -1.70449729         5200.077    -0.333
   6   3p3/2  3/2  -2   3      -1.65624124         2973.875     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000045

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05321470     -2023733.624    -0.991
   7   1s1/2  1/2  -1   2    -392.05321288      2023733.613     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00899475      -180158.564    -0.998
   7   2s1/2  1/2  -1   3     -43.00914879       180157.703     0.998
                                                     -0.861     0.000

   7   2p3/2 -3/2  -2   9     -35.61301173       -30276.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305179       -10090.048    -0.333
   7   2p1/2 -1/2   1   5     -36.13338145       -53015.177     0.332
   7   2p3/2  1/2  -2   3     -35.61309186        10093.955     0.333
   7   2p1/2  1/2   1   3     -36.13334224        53011.418    -0.332
   7   2p3/2  3/2  -2   2     -35.61313194        30275.929     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95195362       -25411.974    -1.000
   7   3s1/2  1/2  -1   3      -3.95235003        25412.269     1.000
                                                      0.295    -0.000

   7   3p3/2 -3/2  -2  14      -2.03321964        -3605.060    -1.000
   7   3p3/2 -1/2  -2   4      -2.03334776        -1195.403    -0.339
   7   3p1/2 -1/2   1   5      -2.09502765        -6338.430     0.339
   7   3p3/2  1/2  -2   3      -2.03347642         1208.111     0.328
   7   3p1/2  1/2   1   3      -2.09489854         6325.651    -0.327
   7   3p3/2  3/2  -2   3      -2.03360562         3605.133     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.574
                                      (S)            -0.577
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000082

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21862455     -2312162.230    -0.990
   8   1s1/2  1/2  -1   2    -430.21863224      2312161.965     0.990
                                                     -0.265     0.000

   8   2s1/2 -1/2  -1   7     -48.06224732      -209114.971    -0.998
   8   2s1/2  1/2  -1   3     -48.06388789       209105.835     0.998
                                                     -9.136     0.000

   8   2p3/2 -3/2  -2   9     -40.11712129       -35187.617    -0.998
   8   2p3/2 -1/2  -2   3     -40.11754904       -11709.066    -0.334
   8   2p1/2 -1/2   1   5     -40.75157301       -61902.748     0.333
   8   2p3/2  1/2  -2   3     -40.11797736        11748.950     0.331
   8   2p1/2  1/2   1   3     -40.75115418        61864.430    -0.330
   8   2p3/2  3/2  -2   3     -40.11840624        35186.074     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49918558       -29950.337    -1.000
   8   3s1/2  1/2  -1   3      -4.50303448        29954.300     1.000
                                                      3.963    -0.000

   8   3p3/2 -3/2  -2  14      -2.39160397        -4287.282    -1.000
   8   3p3/2 -1/2  -2   4      -2.39281086        -1374.595    -0.376
   8   3p1/2 -1/2   1   5      -2.47092111        -7623.030     0.375
   8   3p3/2  1/2  -2   4      -2.39405642         1492.261     0.289
   8   3p1/2  1/2   1   4      -2.46966984         7504.467    -0.289
   8   3p3/2  3/2  -2   3      -2.39534462         4288.178     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.415
                                      (S)            -5.438
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000371


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321203435
                  INT       -0.0321203435     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000363215
                  INT       -0.0000363215     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008845
                  INT        0.0000008845     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280356311
                  INT       -0.0280356311     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000662523
                  INT       -0.0000662523     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000230683
                  INT       -0.0000230683     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032058374
                  INT       -0.0032058374     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007952009
                  INT       -0.0007952009     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000176432
                  INT        0.0000176432     RAT   1.0000000000
 IT   4  charge   DNS        0.0132980175
                  INT        0.0132980175     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009759625
                  INT       -0.0009759625     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000007725
                  INT       -0.0000007725     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326986153
                  INT       -0.0326986153     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000371662
                  INT       -0.0000371662     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000943
                  INT       -0.0000000943     RAT   1.0000000008
 IT   6  charge   DNS       -0.0482355895
                  INT       -0.0482355895     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001894307
                  INT       -0.0001894307     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000058186
                  INT        0.0000058186     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396071687
                  INT       -0.0396071687     RAT   1.0000000000
 IT   7  spin     DNS        0.0000815370
                  INT        0.0000815370     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000172121
                  INT       -0.0000172121     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221036796
                  INT       -0.0221036796     RAT   1.0000000000
 IT   8  spin     DNS        0.0014513263
                  INT        0.0014513263     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000718376
                  INT       -0.0000718376     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999976410
 <SCF>:     TOTDOSEF    31.3326003657  TOTDOSEFX   31.3326003657

 <CHRDNS>:  TOTNOS       8.9999976410  DQ          -0.0000023590
 <CHRDNS>:  TOTDOS      31.3326003657  TOTDOSX     31.3326003657


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000236 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69873953


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0002  -0.0001  -0.00000  0.00000    -0.44 s     -0.00
  p    1.6245   1.5356    0.0026  -0.0002   0.00013 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0059   0.0002  -0.00038 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0013   0.0002  -0.00009  0.00000   -0.00
 sum   3.6843   2.9717    0.0101   0.0000  -0.00034 -0.00000    -0.45 v+c   -0.45
 E_band         1.28614982 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.54 s      0.22
  p    2.7372   0.6657   -0.0055  -0.0001   0.00005 -0.00001    -0.01 ns    -0.00
  d   16.9883   2.6026   -0.1482  -0.0021   0.00680 -0.00009    -0.01 cor    0.22
  f    0.3878   0.0666    0.0013   0.0002  -0.00007  0.00000   -0.00
 sum  20.2938   3.8983   -0.1524  -0.0021   0.00677 -0.00010    -0.57 v+c   -0.35
 E_band         2.21300705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0002  -0.00000  0.00000    -1.32 s      1.33
  p    2.5587   0.7313   -0.0033  -0.0003   0.00007 -0.00001    -0.00 ns    -0.01
  d   18.2078   3.5910   -0.0893  -0.0128   0.00253  0.00019     0.10 cor    1.32
  f    0.3736   0.0634    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum  21.3155   4.9917   -0.0913  -0.0132   0.00253  0.00019    -1.23 v+c    0.08
 E_band         2.86276369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0004  -0.00000  0.00000    -2.13 s      2.73
  p    2.4969   0.7718   -0.0023  -0.0005   0.00008 -0.00001     0.00 ns    -0.01
  d   17.1888   4.5998    0.0633  -0.0269  -0.00703  0.00024     0.20 cor    2.72
  f    0.3599   0.0605    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum  20.2207   6.0709    0.0624  -0.0276  -0.00702  0.00024    -1.93 v+c    0.79
 E_band         3.49914647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0013   0.0001  -0.00000 -0.00000     0.34 s      0.01
  p    1.5605   1.5397    0.0032  -0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0030  -0.0004   0.00029 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum   4.0956   3.0090    0.0008  -0.0005   0.00026  0.00000     0.35 v+c    0.36
 E_band         1.26769088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0012  -0.0000  -0.00000  0.00000    -0.12 s      0.03
  p    2.2118   0.7197    0.0018  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   12.4542   2.5913    0.0607  -0.0004  -0.00265  0.00003     0.01 cor    0.03
  f    0.3845   0.0685   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  15.2749   3.9326    0.0632  -0.0010  -0.00269  0.00004    -0.10 v+c   -0.06
 E_band         2.16563036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0012   0.0000  -0.00000 -0.00000     0.34 s     -0.58
  p    2.1073   0.7788    0.0021  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.1911   3.5855    0.1056   0.0056  -0.00304 -0.00013    -0.06 cor   -0.57
  f    0.3690   0.0654   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  19.8933   5.0237    0.1083   0.0053  -0.00308 -0.00013     0.29 v+c   -0.28
 E_band         2.80907041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0012   0.0005  -0.00000 -0.00000     3.17 s     -5.44
  p    2.0897   0.8112    0.0012   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2288   4.6075    0.0890   0.0535   0.01890 -0.00071    -0.50 cor   -5.41
  f    0.3544   0.0625   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.9040   6.1041    0.0910   0.0545   0.01887 -0.00072     2.67 v+c   -2.75
 E_band         3.45955625 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3326   9.0000             0.0034           -0.00010
 E_band         4.88609173 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678367509865     
 <SCF>:   QEL    21.898326052236847     
 <SCF>:   QEL    22.991720950559809     
 <SCF>:   QEL    24.070921313814043     
 <SCF>:   QEL    13.009008978647818     
 <SCF>:   QEL    21.932552843835701     
 <SCF>:   QEL    23.023736085278195     
 <SCF>:   QEL    24.104135009790305     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374   0.00000    2   0.00607  -0.00425
       8   721  24  24.10414   0.10414   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107322

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.0766D-05     B =  3.2361D-05
     rms-error for type  2:  V =  4.7335D-05     B =  4.9530D-05
     rms-error for type  3:  V =  4.0877D-05     B =  1.5223D-04
     rms-error for type  4:  V =  4.3881D-05     B =  5.1168D-05
     rms-error for type  5:  V =  3.7390D-05     B =  9.1141D-06
     rms-error for type  6:  V =  7.3947D-05     B =  3.0148D-05
     rms-error for type  7:  V =  3.2313D-05     B =  6.8821D-05
     rms-error for type  8:  V =  1.5746D-04     B =  1.5033D-04
     iter.  78     average:  V =  1.5746D-04     B =  1.5223D-04

     execution time for last iteration        11.932 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  78 ERR 0.157E-03 0.152E-03 EF  0.69874  0.00000 D  31.333 M   0.0034  -0.0001
     ETOT      -3090.30107322    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389305     2     2    core     -
          Al     1  13   2  s  1/2      -6.752298     2     4    core     -
          Al     1  13   2  p  1/2      -3.995396
          Al     1  13   2  p  3/2      -3.963071     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625135     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135864     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691700
          Ti     2  22   2  p  3/2     -31.268700     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033609     2     2    core     -
          V      3  23   2  s  1/2     -42.988959     2     4    core     -
          V      3  23   2  p  1/2     -36.113315
          V      3  23   2  p  3/2     -35.593023     6    10    core     -
          V      3  23   3  s  1/2      -3.935467     2    12    core     -
          V      3  23   3  p  1/2      -2.079211
          V      3  23   3  p  3/2      -2.017770     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205913     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051100     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739337
          Cr     4  24   2  p  3/2     -40.105744     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490500     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460161
          Cr     4  24   3  p  3/2      -2.383447     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645738     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158201     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713847
          Ti     6  22   2  p  3/2     -31.290856     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389889     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704496
          Ti     6  22   3  p  3/2      -1.656246     6    18    core     -

          V      7  23   1  s  1/2    -392.053216     2     2    core     -
          V      7  23   2  s  1/2     -43.009072     2     4    core     -
          V      7  23   2  p  1/2     -36.133363
          V      7  23   2  p  3/2     -35.613073     6    10    core     -
          V      7  23   3  s  1/2      -3.952152     2    12    core     -
          V      7  23   3  p  1/2      -2.094962
          V      7  23   3  p  3/2      -2.033413     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218632     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063069     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751364
          Cr     8  24   2  p  3/2     -40.117765     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501110     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470254
          Cr     8  24   3  p  3/2      -2.393474     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930783      -345271.894    -0.997
   1   1s1/2  1/2  -1   2    -109.38930285       345271.897     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230047       -23338.533    -1.000
   1   2s1/2  1/2  -1   2      -6.75229500        23338.531     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96307370        -3544.221    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307158        -1181.602    -0.333
   1   2p1/2 -1/2   1   5      -3.99539513        -6005.570     0.333
   1   2p3/2  1/2  -2   3      -3.96306946         1181.212     0.333
   1   2p1/2  1/2   1   2      -3.99539725         6005.960    -0.333
   1   2p3/2  3/2  -2   2      -3.96306733         3544.221     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    -355.62513554     -1761355.380    -0.992
   2   1s1/2  1/2  -1   1    -355.62513488      1761355.382     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13588906      -154129.665    -0.999
   2   2s1/2  1/2  -1   2     -38.13583842       154129.939     0.999
                                                      0.274    -0.000

   2   2p3/2 -3/2  -2  10     -31.26872039       -25846.394    -0.998
   2   2p3/2 -1/2  -2   4     -31.26870700        -8616.158    -0.333
   2   2p1/2 -1/2   1   5     -31.69169354       -45067.352     0.332
   2   2p3/2  1/2  -2   3     -31.26869361         8614.787     0.333
   2   2p1/2  1/2   1   3     -31.69170667        45068.675    -0.332
   2   2p3/2  3/2  -2   2     -31.26868023        25846.441     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37282164       -21224.941    -1.000
   2   3s1/2  1/2  -1   3      -3.37267558        21224.885     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.64067483        -2967.232    -1.000
   2   3p3/2 -1/2  -2   4      -1.64062694         -991.568    -0.331
   2   3p1/2 -1/2   1   5      -1.68869315        -5186.079     0.330
   2   3p3/2  1/2  -2   3      -1.64057915          986.603     0.336
   2   3p1/2  1/2   1   3      -1.68874104         5191.058    -0.336
   2   3p3/2  3/2  -2   3      -1.64053145         2967.216     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.219
                                      (S)             0.220
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000094

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03361008     -2023733.372    -0.991
   3   1s1/2  1/2  -1   2    -392.03360823      2023733.418     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98913113      -180157.097    -0.998
   3   2s1/2  1/2  -1   3     -42.98878591       180158.998     0.998
                                                      1.901    -0.000

   3   2p3/2 -3/2  -2   9     -35.59315869       -30275.953    -0.998
   3   2p3/2 -1/2  -2   3     -35.59306808       -10096.458    -0.332
   3   2p1/2 -1/2   1   5     -36.11327101       -53009.248     0.331
   3   2p3/2  1/2  -2   3     -35.59297749        10087.624     0.333
   3   2p1/2  1/2   1   3     -36.11335970        53017.756    -0.332
   3   2p3/2  3/2  -2   3     -35.59288694        30276.275     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93591542       -25390.602    -1.000
   3   3s1/2  1/2  -1   3      -3.93501893        25390.000     1.000
                                                     -0.602     0.000

   3   3p3/2 -3/2  -2  14      -2.01820861        -3599.855    -1.000
   3   3p3/2 -1/2  -2   4      -2.01791354        -1214.667    -0.320
   3   3p1/2 -1/2   1   5      -2.07906735        -6308.255     0.320
   3   3p3/2  1/2  -2   3      -2.01762130         1185.790     0.346
   3   3p1/2  1/2   1   3      -2.07936048         6337.271    -0.346
   3   3p3/2  3/2  -2   3      -2.01733180         3599.713     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.337
                                      (S)             1.345
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000256

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20591594     -2312159.766    -0.990
   4   1s1/2  1/2  -1   2    -430.20590931      2312159.908     0.990
                                                      0.141    -0.000

   4   2s1/2 -1/2  -1   7     -48.05151935      -209107.035    -0.998
   4   2s1/2  1/2  -1   3     -48.05067975       209111.699     0.998
                                                      4.664    -0.000

   4   2p3/2 -3/2  -2   9     -40.10607287       -35186.193    -0.998
   4   2p3/2 -1/2  -2   3     -40.10585321       -11739.099    -0.332
   4   2p1/2 -1/2   1   5     -40.73923025       -61873.356     0.331
   4   2p3/2  1/2  -2   3     -40.10563369        11718.657     0.334
   4   2p1/2  1/2   1   3     -40.73944493        61892.998    -0.333
   4   2p3/2  3/2  -2   3     -40.10541432        35186.981     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49148566       -29941.889    -1.000
   4   3s1/2  1/2  -1   3      -4.48951476        29939.858     1.000
                                                     -2.031     0.000

   4   3p3/2 -3/2  -2  14      -2.38440487        -4284.909    -1.000
   4   3p3/2 -1/2  -2   4      -2.38375561        -1459.437    -0.311
   4   3p1/2 -1/2   1   5      -2.45985110        -7531.340     0.310
   4   3p3/2  1/2  -2   4      -2.38311728         1399.215     0.355
   4   3p1/2  1/2   1   4      -2.46049235         7592.019    -0.355
   4   3p3/2  3/2  -2   3      -2.38248935         4284.451     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.762
                                      (S)             2.774
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000223

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873882      -345274.874    -0.997
   5   1s1/2  1/2  -1   2    -109.40874115       345274.878     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666599       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666768        23349.226     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758313        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758373        -1182.205    -0.333
   5   2p1/2 -1/2   1   5      -4.00993511        -6010.111     0.333
   5   2p3/2  1/2  -2   3      -3.97758433         1182.315     0.333
   5   2p1/2  1/2   1   3      -4.00993451         6010.000    -0.333
   5   2p3/2  3/2  -2   2      -3.97758494         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64573963     -1761353.965    -0.992
   6   1s1/2  1/2  -1   2    -355.64573655      1761353.978     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15820190      -154128.907    -0.999
   6   2s1/2  1/2  -1   2     -38.15820023       154128.901     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.29085734       -25845.960    -0.998
   6   2p3/2 -1/2  -2   3     -31.29085647        -8615.365    -0.333
   6   2p1/2 -1/2   1   5     -31.71384623       -45067.148     0.332
   6   2p3/2  1/2  -2   6     -31.29085560         8615.275     0.333
   6   2p1/2  1/2   1   2     -31.71384711        45067.240    -0.332
   6   2p3/2  3/2  -2   2     -31.29085473        25845.958     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989260       -21253.725    -1.000
   6   3s1/2  1/2  -1   3      -3.38988459        21253.753     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625132        -2973.865    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624789         -991.467    -0.333
   6   3p1/2 -1/2   1   5      -1.70449386        -5199.737     0.333
   6   3p3/2  1/2  -2   3      -1.65624446          991.113     0.333
   6   3p1/2  1/2   1   3      -1.70449723         5200.081    -0.333
   6   3p3/2  3/2  -2   3      -1.65624103         2973.875     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000046

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05321683     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05321498      2023733.615     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00899433      -180158.572    -0.998
   7   2s1/2  1/2  -1   3     -43.00915048       180157.700     0.998
                                                     -0.873     0.000

   7   2p3/2 -3/2  -2   9     -35.61301170       -30276.077    -0.998
   7   2p3/2 -1/2  -2   3     -35.61305231       -10090.021    -0.333
   7   2p1/2 -1/2   1   5     -36.13338253       -53015.204     0.332
   7   2p3/2  1/2  -2   3     -35.61309294        10093.982     0.333
   7   2p1/2  1/2   1   3     -36.13334278        53011.393    -0.332
   7   2p3/2  3/2  -2   2     -35.61313356        30275.929     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95195079       -25411.972    -1.000
   7   3s1/2  1/2  -1   3      -3.95235264        25412.271     1.000
                                                      0.299    -0.000

   7   3p3/2 -3/2  -2  14      -2.03321688        -3605.060    -1.000
   7   3p3/2 -1/2  -2   4      -2.03334676        -1195.317    -0.339
   7   3p1/2 -1/2   1   5      -2.09502844        -6338.516     0.339
   7   3p3/2  1/2  -2   3      -2.03347718         1208.200     0.328
   7   3p1/2  1/2   1   3      -2.09489756         6325.561    -0.327
   7   3p3/2  3/2  -2   3      -2.03360816         3605.134     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.582
                                      (S)            -0.585
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000083

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21862847     -2312162.237    -0.990
   8   1s1/2  1/2  -1   2    -430.21863628      2312161.967     0.990
                                                     -0.270     0.000

   8   2s1/2 -1/2  -1   7     -48.06223502      -209115.052    -0.998
   8   2s1/2  1/2  -1   3     -48.06390226       209105.767     0.998
                                                     -9.285     0.000

   8   2p3/2 -3/2  -2   9     -40.11711222       -35187.631    -0.998
   8   2p3/2 -1/2  -2   3     -40.11754691       -11708.744    -0.334
   8   2p1/2 -1/2   1   5     -40.75157783       -61903.060     0.333
   8   2p3/2  1/2  -2   3     -40.11798219        11749.277     0.331
   8   2p1/2  1/2   1   3     -40.75115219        61864.119    -0.330
   8   2p3/2  3/2  -2   3     -40.11841805        35186.063     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49915390       -29950.305    -1.000
   8   3s1/2  1/2  -1   3      -4.50306539        29954.332     1.000
                                                      4.027    -0.000

   8   3p3/2 -3/2  -2  14      -2.39157320        -4287.275    -1.000
   8   3p3/2 -1/2  -2   4      -2.39279907        -1373.773    -0.376
   8   3p1/2 -1/2   1   5      -2.47093224        -7623.859     0.376
   8   3p3/2  1/2  -2   4      -2.39406484         1493.357     0.288
   8   3p1/2  1/2   1   4      -2.46966066         7503.365    -0.288
   8   3p3/2  3/2  -2   3      -2.39537468         4288.186     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.503
                                      (S)            -5.527
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000377


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321203144
                  INT       -0.0321203144     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000369120
                  INT       -0.0000369120     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008987
                  INT        0.0000008987     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280359551
                  INT       -0.0280359551     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000674147
                  INT       -0.0000674147     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000234403
                  INT       -0.0000234403     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032059114
                  INT       -0.0032059114     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008076742
                  INT       -0.0008076742     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000179068
                  INT        0.0000179068     RAT   1.0000000000
 IT   4  charge   DNS        0.0132978610
                  INT        0.0132978610     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009914977
                  INT       -0.0009914977     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000007860
                  INT       -0.0000007860     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326986214
                  INT       -0.0326986214     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000377661
                  INT       -0.0000377661     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000956
                  INT       -0.0000000956     RAT   1.0000000013
 IT   6  charge   DNS       -0.0482356023
                  INT       -0.0482356023     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001924699
                  INT       -0.0001924699     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059033
                  INT        0.0000059033     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396070528
                  INT       -0.0396070528     RAT   1.0000000000
 IT   7  spin     DNS        0.0000825586
                  INT        0.0000825586     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000174802
                  INT       -0.0000174802     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221032222
                  INT       -0.0221032222     RAT   1.0000000000
 IT   8  spin     DNS        0.0014745875
                  INT        0.0014745875     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000729963
                  INT       -0.0000729963     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999970348
 <SCF>:     TOTDOSEF    31.3326093725  TOTDOSEFX   31.3326093725

 <CHRDNS>:  TOTNOS       8.9999970348  DQ          -0.0000029652
 <CHRDNS>:  TOTDOS      31.3326093725  TOTDOSX     31.3326093725


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000297 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69873963


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0002  -0.0001  -0.00000  0.00000    -0.45 s     -0.00
  p    1.6245   1.5356    0.0027  -0.0002   0.00013 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0060   0.0002  -0.00038 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0014   0.0002  -0.00009  0.00000   -0.00
 sum   3.6843   2.9717    0.0103   0.0000  -0.00034 -0.00000    -0.45 v+c   -0.45
 E_band         1.28615009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.55 s      0.22
  p    2.7372   0.6657   -0.0056  -0.0001   0.00005 -0.00001    -0.01 ns    -0.00
  d   16.9883   2.6026   -0.1506  -0.0021   0.00691 -0.00010    -0.01 cor    0.22
  f    0.3878   0.0666    0.0013   0.0002  -0.00007  0.00000   -0.00
 sum  20.2938   3.8983   -0.1549  -0.0021   0.00688 -0.00010    -0.58 v+c   -0.36
 E_band         2.21300732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0001  -0.0002  -0.00000  0.00000    -1.34 s      1.34
  p    2.5587   0.7313   -0.0034  -0.0003   0.00007 -0.00001    -0.00 ns    -0.01
  d   18.2079   3.5910   -0.0907  -0.0130   0.00257  0.00019     0.10 cor    1.34
  f    0.3736   0.0634    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum  21.3155   4.9917   -0.0928  -0.0134   0.00257  0.00019    -1.25 v+c    0.08
 E_band         2.86276419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0004  -0.00000  0.00000    -2.17 s      2.77
  p    2.4969   0.7718   -0.0023  -0.0005   0.00008 -0.00001     0.00 ns    -0.01
  d   17.1888   4.5998    0.0643  -0.0273  -0.00714  0.00025     0.21 cor    2.76
  f    0.3599   0.0605    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum  20.2207   6.0709    0.0634  -0.0281  -0.00713  0.00024    -1.96 v+c    0.80
 E_band         3.49914650 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2369   1.0417    0.0013   0.0001  -0.00000 -0.00000     0.35 s      0.01
  p    1.5605   1.5397    0.0032  -0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9456   0.3653   -0.0030  -0.0004   0.00029 -0.00000     0.00 cor    0.01
  f    0.3527   0.0623   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum   4.0956   3.0090    0.0008  -0.0005   0.00026  0.00000     0.35 v+c    0.36
 E_band         1.26769119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0012  -0.0000  -0.00000  0.00000    -0.12 s      0.03
  p    2.2118   0.7197    0.0019  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   12.4542   2.5913    0.0616  -0.0005  -0.00269  0.00003     0.01 cor    0.03
  f    0.3845   0.0685   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  15.2749   3.9326    0.0642  -0.0010  -0.00273  0.00004    -0.10 v+c   -0.07
 E_band         2.16563086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0012   0.0000  -0.00000 -0.00000     0.35 s     -0.58
  p    2.1073   0.7788    0.0021  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.1911   3.5855    0.1072   0.0057  -0.00309 -0.00014    -0.06 cor   -0.58
  f    0.3690   0.0654   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  19.8934   5.0237    0.1100   0.0054  -0.00313 -0.00013     0.30 v+c   -0.28
 E_band         2.80907104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2313   0.6230    0.0012   0.0005  -0.00000 -0.00000     3.22 s     -5.53
  p    2.0897   0.8112    0.0013   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2286   4.6074    0.0904   0.0544   0.01921 -0.00072    -0.51 cor   -5.50
  f    0.3544   0.0625   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.9039   6.1041    0.0924   0.0554   0.01918 -0.00073     2.71 v+c   -2.79
 E_band         3.45955504 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3326   9.0000             0.0034           -0.00010
 E_band         4.88609211 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678334523194     
 <SCF>:   QEL    21.898326283958927     
 <SCF>:   QEL    22.991721169738543     
 <SCF>:   QEL    24.070921177169684     
 <SCF>:   QEL    13.009009234810724     
 <SCF>:   QEL    21.932553191603446     
 <SCF>:   QEL    23.023736322478115     
 <SCF>:   QEL    24.104133937066173     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07092   0.07092   0.00000    1  -0.00607   0.00425
       5   721  13  13.00901   0.00901   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02374   0.02374  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10413   0.10413  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107322

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.2995D-05     B =  3.2942D-05
     rms-error for type  2:  V =  5.0194D-05     B =  5.0593D-05
     rms-error for type  3:  V =  4.2996D-05     B =  1.5327D-04
     rms-error for type  4:  V =  4.5129D-05     B =  5.1735D-05
     rms-error for type  5:  V =  4.0007D-05     B =  9.3281D-06
     rms-error for type  6:  V =  7.7709D-05     B =  3.0494D-05
     rms-error for type  7:  V =  3.4195D-05     B =  6.9316D-05
     rms-error for type  8:  V =  1.6736D-04     B =  1.5392D-04
     iter.  79     average:  V =  1.6736D-04     B =  1.5392D-04

     execution time for last iteration        11.942 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  79 ERR 0.167E-03 0.154E-03 EF  0.69874  0.00000 D  31.333 M   0.0034  -0.0001
     ETOT      -3090.30107322    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389304     2     2    core     -
          Al     1  13   2  s  1/2      -6.752304     2     4    core     -
          Al     1  13   2  p  1/2      -3.995402
          Al     1  13   2  p  3/2      -3.963076     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625051     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135833     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691663
          Ti     2  22   2  p  3/2     -31.268664     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688716
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033521     2     2    core     -
          V      3  23   2  s  1/2     -42.988926     2     4    core     -
          V      3  23   2  p  1/2     -36.113276
          V      3  23   2  p  3/2     -35.592984     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205751     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739264
          Cr     4  24   2  p  3/2     -40.105671     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408741     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645680     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053144     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033416     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218495     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751315
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930479      -345271.886    -0.997
   1   1s1/2  1/2  -1   2    -109.38930239       345271.888     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230503       -23338.525    -1.000
   1   2s1/2  1/2  -1   2      -6.75230241        23338.524     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96307757        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307655        -1181.500    -0.333
   1   2p1/2 -1/2   1   5      -3.99540119        -6005.669     0.333
   1   2p3/2  1/2  -2   2      -3.96307553         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99540221         6005.856    -0.333
   1   2p3/2  3/2  -2   2      -3.96307451         3544.219     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    -355.62505115     -1761355.310    -0.992
   2   1s1/2  1/2  -1   1    -355.62505091      1761355.311     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584498      -154129.641    -0.999
   2   2s1/2  1/2  -1   2     -38.13582182       154129.766     0.999
                                                      0.126    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867317       -25846.384    -0.998
   2   2p3/2 -1/2  -2   3     -31.26866706        -8615.778    -0.333
   2   2p1/2 -1/2   1   5     -31.69166038       -45067.671     0.332
   2   2p3/2  1/2  -2   3     -31.26866094         8615.152     0.333
   2   2p1/2  1/2   1   2     -31.69166637        45068.275    -0.332
   2   2p3/2  3/2  -2   2     -31.26865483        25846.405     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278137       -21224.908    -1.000
   2   3s1/2  1/2  -1   3      -3.37271479        21224.880     1.000
                                                     -0.028     0.000

   2   3p3/2 -3/2  -2  14      -1.64063516        -2967.225    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061339         -990.206    -0.332
   2   3p1/2 -1/2   1   5      -1.68870546        -5187.438     0.332
   2   3p3/2  1/2  -2   3      -1.64059164          987.946     0.334
   2   3p1/2  1/2   1   3      -1.68872726         5189.705    -0.334
   2   3p3/2  3/2  -2   3      -1.64056992         2967.217     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.099
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000041

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352106     -2023733.307    -0.991
   3   1s1/2  1/2  -1   1    -392.03352030      2023733.330     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.98901698      -180157.436    -0.998
   3   2s1/2  1/2  -1   3     -42.98883575       180158.435     0.998
                                                      0.999    -0.000

   3   2p3/2 -3/2  -2   9     -35.59305548       -30276.004    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300794       -10094.348    -0.332
   3   2p1/2 -1/2   1   5     -36.11325294       -53011.227     0.332
   3   2p3/2  1/2  -2   3     -35.59296041        10089.713     0.333
   3   2p1/2  1/2   1   3     -36.11329948        53015.691    -0.332
   3   2p3/2  3/2  -2   2     -35.59291289        30276.173     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93570498       -25390.434    -1.000
   3   3s1/2  1/2  -1   3      -3.93523440        25390.116     1.000
                                                     -0.319     0.000

   3   3p3/2 -3/2  -2  14      -2.01800272        -3599.817    -1.000
   3   3p3/2 -1/2  -2   4      -2.01784857        -1207.586    -0.327
   3   3p1/2 -1/2   1   5      -2.07913733        -6315.359     0.326
   3   3p3/2  1/2  -2   3      -2.01769520         1192.432     0.340
   3   3p1/2  1/2   1   3      -2.07929118         6330.586    -0.340
   3   3p3/2  3/2  -2   3      -2.01754258         3599.742     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.701
                                      (S)             0.704
  *********************************************************


          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    -430.20575234     -2312159.656    -0.990
   4   1s1/2  1/2  -1   2    -430.20574921      2312159.725     0.990
                                                      0.069    -0.000

   4   2s1/2 -1/2  -1   7     -48.05124481      -209108.012    -0.998
   4   2s1/2  1/2  -1   3     -48.05083227       209110.304     0.998
                                                      2.292    -0.000

   4   2p3/2 -3/2  -2   9     -40.10583261       -35186.345    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572472       -11733.871    -0.332
   4   2p1/2 -1/2   1   5     -40.73921101       -61878.280     0.331
   4   2p3/2  1/2  -2   3     -40.10561688        11723.829     0.333
   4   2p1/2  1/2   1   3     -40.73931648        61887.930    -0.332
   4   2p3/2  3/2  -2   3     -40.10550907        35186.732     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49098648       -29941.314    -1.000
   4   3s1/2  1/2  -1   3      -4.49001731        29940.324     1.000
                                                     -0.991     0.000

   4   3p3/2 -3/2  -2  14      -2.38391987        -4284.781    -1.000
   4   3p3/2 -1/2  -2   4      -2.38360322        -1443.296    -0.322
   4   3p1/2 -1/2   1   5      -2.46000739        -7547.576     0.322
   4   3p3/2  1/2  -2   3      -2.38328919         1413.682     0.344
   4   3p1/2  1/2   1   3      -2.46032285         7577.414    -0.344
   4   3p3/2  3/2  -2   3      -2.38297771         4284.558     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.364
                                      (S)             1.370
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000110

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40874058      -345274.872    -0.997
   5   1s1/2  1/2  -1   2    -109.40874174       345274.874     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666656       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666742        23349.225     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758390        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758420        -1182.232    -0.333
   5   2p1/2 -1/2   1   6      -4.00993528        -6010.084     0.333
   5   2p3/2  1/2  -2   2      -3.97758451         1182.288     0.333
   5   2p1/2  1/2   1   3      -4.00993498         6010.028    -0.333
   5   2p3/2  3/2  -2   2      -3.97758481         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568060     -1761353.908    -0.992
   6   1s1/2  1/2  -1   2    -355.64567909      1761353.914     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818688      -154128.833    -0.999
   6   2s1/2  1/2  -1   1     -38.15818699       154128.825     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.29083745       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083726        -8615.323    -0.333
   6   2p1/2 -1/2   1   5     -31.71382738       -45067.152     0.332
   6   2p3/2  1/2  -2   2     -31.29083708         8615.304     0.333
   6   2p1/2  1/2   1   2     -31.71382757        45067.173    -0.332
   6   2p3/2  3/2  -2   1     -31.29083689        25845.940     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989228       -21253.730    -1.000
   6   3s1/2  1/2  -1   2      -3.38989110        21253.744     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625007        -2973.867    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624930         -991.330    -0.333
   6   3p1/2 -1/2   1   5      -1.70449791        -5199.872     0.333
   6   3p3/2  1/2  -2   2      -1.65624853          991.250     0.333
   6   3p1/2  1/2   1   2      -1.70449865         5199.946    -0.333
   6   3p3/2  3/2  -2   2      -1.65624776         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.013
  *********************************************************


          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  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314421     -2023733.554    -0.991
   7   1s1/2  1/2  -1   2    -392.05314331      2023733.548     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00900758      -180158.280    -0.998
   7   2s1/2  1/2  -1   3     -43.00909307       180157.803     0.998
                                                     -0.477     0.000

   7   2p3/2 -3/2  -2   9     -35.61301155       -30276.021    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303380       -10090.909    -0.333
   7   2p1/2 -1/2   1   5     -36.13334541       -53014.304     0.332
   7   2p3/2  1/2  -2   3     -35.61305606        10093.079     0.333
   7   2p1/2  1/2   1   3     -36.13332364        53012.216    -0.332
   7   2p3/2  3/2  -2   2     -35.61307831        30275.940     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95204490       -25412.025    -1.000
   7   3s1/2  1/2  -1   3      -3.95226497        25412.189     1.000
                                                      0.163    -0.000

   7   3p3/2 -3/2  -2  14      -2.03330843        -3605.074    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337972        -1198.187    -0.336
   7   3p1/2 -1/2   1   5      -2.09500150        -6335.624     0.336
   7   3p3/2  1/2  -2   3      -2.03345116         1205.244     0.330
   7   3p1/2  1/2   1   3      -2.09492980         6328.528    -0.330
   7   3p3/2  3/2  -2   3      -2.03352278         3605.114     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.319
                                      (S)            -0.320
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21849361     -2312162.018    -0.990
   8   1s1/2  1/2  -1   2    -430.21849735      2312161.891     0.990
                                                     -0.127     0.000

   8   2s1/2 -1/2  -1   7     -48.06263832      -209112.399    -0.998
   8   2s1/2  1/2  -1   3     -48.06342410       209108.024     0.998
                                                     -4.376     0.000

   8   2p3/2 -3/2  -2   9     -40.11740860       -35187.171    -0.998
   8   2p3/2 -1/2  -2   3     -40.11761363       -11719.395    -0.333
   8   2p1/2 -1/2   1   5     -40.75141513       -61892.733     0.332
   8   2p3/2  1/2  -2   3     -40.11781878        11738.499     0.332
   8   2p1/2  1/2   1   3     -40.75121452        61874.380    -0.331
   8   2p3/2  3/2  -2   3     -40.11802407        35186.432     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.50019966       -29951.353    -1.000
   8   3s1/2  1/2  -1   3      -4.50204235        29953.258     1.000
                                                      1.905    -0.000

   8   3p3/2 -3/2  -2  14      -2.39258911        -4287.513    -1.000
   8   3p3/2 -1/2  -2   4      -2.39317674        -1402.061    -0.354
   8   3p1/2 -1/2   1   5      -2.47057396        -7595.327     0.354
   8   3p3/2  1/2  -2   3      -2.39377347         1458.344     0.312
   8   3p1/2  1/2   1   3      -2.46997449         7538.613    -0.312
   8   3p3/2  3/2  -2   3      -2.39437973         4287.944     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.587
                                      (S)            -2.598
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000177


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321215136
                  INT       -0.0321215136     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000173543
                  INT       -0.0000173543     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004266
                  INT        0.0000004266     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280255777
                  INT       -0.0280255777     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000290717
                  INT       -0.0000290717     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000111180
                  INT       -0.0000111180     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032034692
                  INT       -0.0032034692     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003950330
                  INT       -0.0003950330     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000091936
                  INT        0.0000091936     RAT   1.0000000000
 IT   4  charge   DNS        0.0133001142
                  INT        0.0133001142     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004776440
                  INT       -0.0004776440     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003401
                  INT       -0.0000003401     RAT   0.9999999998
 IT   5  charge   DNS       -0.0326986943
                  INT       -0.0326986943     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000179149
                  INT       -0.0000179149     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000519
                  INT       -0.0000000519     RAT   0.9999999992
 IT   6  charge   DNS       -0.0482357377
                  INT       -0.0482357377     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000918261
                  INT       -0.0000918261     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000030974
                  INT        0.0000030974     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396109169
                  INT       -0.0396109169     RAT   1.0000000000
 IT   7  spin     DNS        0.0000486645
                  INT        0.0000486645     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000085895
                  INT       -0.0000085895     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221151620
                  INT       -0.0221151620     RAT   1.0000000000
 IT   8  spin     DNS        0.0007055846
                  INT        0.0007055846     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000346301
                  INT       -0.0000346301     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000953721
 <SCF>:     TOTDOSEF    31.3315587276  TOTDOSEFX   31.3315587276

 <CHRDNS>:  TOTNOS       9.0000953721  DQ           0.0000953721
 <CHRDNS>:  TOTDOS      31.3315587276  TOTDOSX     31.3315587276


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00009537 els.
 E_F CORRECTION     -0.00000304
 NEW FERMI ENERGY    0.69873658


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.21 s      0.00
  p    1.6244   1.5356    0.0014  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0029   0.0001  -0.00018 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum   3.6841   2.9717    0.0051   0.0000  -0.00016 -0.00000    -0.22 v+c   -0.22
 E_band         1.28614125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.25 s      0.10
  p    2.7370   0.6657   -0.0025  -0.0000   0.00002 -0.00000    -0.01 ns    -0.00
  d   16.9870   2.6026   -0.0725  -0.0010   0.00332 -0.00005    -0.01 cor    0.10
  f    0.3878   0.0666    0.0007   0.0001  -0.00003  0.00000   -0.00
 sum  20.2923   3.8983   -0.0743  -0.0010   0.00330 -0.00005    -0.26 v+c   -0.16
 E_band         2.21299069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.67 s      0.70
  p    2.5585   0.7313   -0.0014  -0.0002   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.2061   3.5910   -0.0425  -0.0066   0.00106  0.00010     0.05 cor    0.70
  f    0.3736   0.0634    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum  21.3135   4.9917   -0.0432  -0.0068   0.00106  0.00010    -0.63 v+c    0.07
 E_band         2.86274508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.06 s      1.37
  p    2.4967   0.7718   -0.0009  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1879   4.5998    0.0318  -0.0134  -0.00358  0.00012     0.10 cor    1.36
  f    0.3599   0.0605    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum  20.2196   6.0709    0.0315  -0.0137  -0.00358  0.00012    -0.96 v+c    0.41
 E_band         3.49913866 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0001  -0.00000 -0.00000     0.18 s      0.00
  p    1.5604   1.5397    0.0016  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0014  -0.0002   0.00015 -0.00000     0.00 cor    0.00
  f    0.3526   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0953   3.0090    0.0006  -0.0002   0.00014  0.00000     0.18 v+c    0.18
 E_band         1.26768065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.05 s      0.01
  p    2.2116   0.7197    0.0011  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4534   2.5913    0.0306  -0.0002  -0.00131  0.00002     0.00 cor    0.01
  f    0.3844   0.0685   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  15.2739   3.9325    0.0320  -0.0004  -0.00133  0.00002    -0.04 v+c   -0.03
 E_band         2.16561257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.20 s     -0.32
  p    2.1072   0.7788    0.0012  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0531   0.0030  -0.00149 -0.00007    -0.03 cor   -0.32
  f    0.3690   0.0654   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  19.8922   5.0237    0.0546   0.0029  -0.00151 -0.00007     0.17 v+c   -0.15
 E_band         2.80905155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.52 s     -2.60
  p    2.0895   0.8112    0.0008   0.0003  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.2318   4.6075    0.0445   0.0257   0.00903 -0.00034    -0.24 cor   -2.59
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1042    0.0457   0.0262   0.00901 -0.00034     1.28 v+c   -1.31
 E_band         3.45960088 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3316   9.0000             0.0015           -0.00005
 E_band         4.88607756 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678933892544     
 <SCF>:   QEL    21.898307557829995     
 <SCF>:   QEL    22.991709253336644     
 <SCF>:   QEL    24.070918846271685     
 <SCF>:   QEL    13.008999633593419     
 <SCF>:   QEL    21.932538163580269     
 <SCF>:   QEL    23.023728794236774     
 <SCF>:   QEL    24.104193744323396     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00608   0.00426
       2   721  22  21.89831  -0.10169   0.00000    1  -0.00608   0.00426
       3   721  23  22.99171  -0.00829   0.00000    1  -0.00608   0.00426
       4   721  24  24.07092   0.07092  -0.00000    1  -0.00608   0.00426
       5   721  13  13.00900   0.00900   0.00000    2   0.00608  -0.00426
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02373   0.02373   0.00000    2   0.00608  -0.00426
       8   721  24  24.10419   0.10419  -0.00000    2   0.00608  -0.00426

     total energy       -3090.30107348

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  6.3387D-05     B =  1.3621D-05
     rms-error for type  2:  V =  1.3189D-04     B =  1.6114D-05
     rms-error for type  3:  V =  4.1433D-05     B =  1.1837D-04
     rms-error for type  4:  V =  3.4195D-05     B =  4.4012D-05
     rms-error for type  5:  V =  1.1808D-04     B =  7.1088D-06
     rms-error for type  6:  V =  1.3847D-04     B =  1.8973D-05
     rms-error for type  7:  V =  7.4911D-05     B =  5.1053D-05
     rms-error for type  8:  V =  4.3697D-04     B =  3.7075D-05
     iter.  80     average:  V =  4.3697D-04     B =  1.1837D-04

     execution time for last iteration        11.944 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  80 ERR 0.437E-03 0.118E-03 EF  0.69874 -0.00000 D  31.332 M   0.0015  -0.0000
     ETOT      -3090.30107348    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389304     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625060     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135837     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691667
          Ti     2  22   2  p  3/2     -31.268668     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688716
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033530     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205767     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408741     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645686     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053151     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133337
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470263
          Cr     8  24   3  p  3/2      -2.393482     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930492      -345271.887    -0.997
   1   1s1/2  1/2  -1   2    -109.38930226       345271.889     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230435       -23338.526    -1.000
   1   2s1/2  1/2  -1   2      -6.75230144        23338.525     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96307696        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307583        -1181.510    -0.333
   1   2p1/2 -1/2   1   5      -3.99540036        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307470         1181.303     0.333
   1   2p1/2  1/2   1   2      -3.99540149         6005.866    -0.333
   1   2p3/2  3/2  -2   2      -3.96307357         3544.219     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    -355.62506033     -1761355.317    -0.992
   2   1s1/2  1/2  -1   1    -355.62506004      1761355.318     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584977      -154129.644    -0.999
   2   2s1/2  1/2  -1   2     -38.13582372       154129.785     0.999
                                                      0.141    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867831       -25846.385    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867143        -8615.818    -0.333
   2   2p1/2 -1/2   1   5     -31.69166404       -45067.638     0.332
   2   2p3/2  1/2  -2   3     -31.26866455         8615.114     0.333
   2   2p1/2  1/2   1   2     -31.69167078        45068.317    -0.332
   2   2p3/2  3/2  -2   2     -31.26865767        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278566       -21224.912    -1.000
   2   3s1/2  1/2  -1   3      -3.37271072        21224.881     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.64063938        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061487         -990.349    -0.332
   2   3p1/2 -1/2   1   5      -1.68870421        -5187.295     0.332
   2   3p3/2  1/2  -2   3      -1.64059038          987.804     0.335
   2   3p1/2  1/2   1   3      -1.68872875         5189.847    -0.334
   2   3p3/2  3/2  -2   3      -1.64056592         2967.217     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.112
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000047

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353004     -2023733.314    -0.991
   3   1s1/2  1/2  -1   1    -392.03352918      2023733.340     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.98902860      -180157.400    -0.998
   3   2s1/2  1/2  -1   3     -42.98883008       180158.495     0.998
                                                      1.094    -0.000

   3   2p3/2 -3/2  -2   9     -35.59306595       -30275.998    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301387       -10094.570    -0.332
   3   2p1/2 -1/2   1   5     -36.11325443       -53011.019     0.331
   3   2p3/2  1/2  -2   3     -35.59296180        10089.493     0.333
   3   2p1/2  1/2   1   3     -36.11330541        53015.909    -0.332
   3   2p3/2  3/2  -2   2     -35.59290975        30276.183     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93572691       -25390.451    -1.000
   3   3s1/2  1/2  -1   3      -3.93521143        25390.103     1.000
                                                     -0.348     0.000

   3   3p3/2 -3/2  -2  14      -2.01802419        -3599.821    -1.000
   3   3p3/2 -1/2  -2   4      -2.01785525        -1208.326    -0.326
   3   3p1/2 -1/2   1   5      -2.07912966        -6314.616     0.326
   3   3p3/2  1/2  -2   3      -2.01768723         1191.726     0.340
   3   3p1/2  1/2   1   3      -2.07929819         6331.297    -0.340
   3   3p3/2  3/2  -2   3      -2.01752013         3599.738     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.768
                                      (S)             0.772
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000147

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576897     -2312159.668    -0.990
   4   1s1/2  1/2  -1   2    -430.20576548      2312159.744     0.990
                                                      0.077    -0.000

   4   2s1/2 -1/2  -1   7     -48.05127291      -209107.910    -0.998
   4   2s1/2  1/2  -1   3     -48.05081574       209110.449     0.998
                                                      2.540    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585714       -35186.330    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573758       -11734.417    -0.332
   4   2p1/2 -1/2   1   5     -40.73921244       -61877.766     0.331
   4   2p3/2  1/2  -2   3     -40.10561806        11723.288     0.333
   4   2p1/2  1/2   1   3     -40.73932932        61888.460    -0.332
   4   2p3/2  3/2  -2   3     -40.10549859        35186.758     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103832       -29941.373    -1.000
   4   3s1/2  1/2  -1   3      -4.48996449        29940.273     1.000
                                                     -1.100     0.000

   4   3p3/2 -3/2  -2  14      -2.38397026        -4284.795    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361913        -1444.955    -0.321
   4   3p1/2 -1/2   1   5      -2.45999052        -7545.907     0.321
   4   3p3/2  1/2  -2   3      -2.38327121         1412.145     0.345
   4   3p1/2  1/2   1   3      -2.46034002         7578.965    -0.345
   4   3p3/2  3/2  -2   3      -2.38292642         4284.546     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.510
                                      (S)             1.517
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40874012      -345274.873    -0.997
   5   1s1/2  1/2  -1   2    -109.40874140       345274.875     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666626       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666721        23349.225     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758357        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758391        -1182.229    -0.333
   5   2p1/2 -1/2   1   6      -4.00993502        -6010.087     0.333
   5   2p3/2  1/2  -2   2      -3.97758424         1182.291     0.333
   5   2p1/2  1/2   1   3      -4.00993468         6010.025    -0.333
   5   2p3/2  3/2  -2   2      -3.97758458         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568664     -1761353.914    -0.992
   6   1s1/2  1/2  -1   2    -355.64568495      1761353.921     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818813      -154128.842    -0.999
   6   2s1/2  1/2  -1   1     -38.15818813       154128.833     0.999
                                                     -0.009     0.000

   6   2p3/2 -3/2  -2  10     -31.29083923       -25845.944    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083899        -8615.327    -0.333
   6   2p1/2 -1/2   1   5     -31.71382909       -45067.153     0.332
   6   2p3/2  1/2  -2   2     -31.29083876         8615.302     0.333
   6   2p1/2  1/2   1   2     -31.71382934        45067.179    -0.332
   6   2p3/2  3/2  -2   1     -31.29083852        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989196       -21253.729    -1.000
   6   3s1/2  1/2  -1   2      -3.38989031        21253.745     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624987        -2973.867    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624889         -991.340    -0.333
   6   3p1/2 -1/2   1   5      -1.70449730        -5199.862     0.333
   6   3p3/2  1/2  -2   2      -1.65624792          991.240     0.333
   6   3p1/2  1/2   1   2      -1.70449824         5199.956    -0.333
   6   3p3/2  3/2  -2   2      -1.65624695         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315139     -2023733.562    -0.991
   7   1s1/2  1/2  -1   2    -392.05315039      2023733.555     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00900580      -180158.310    -0.998
   7   2s1/2  1/2  -1   3     -43.00909847       180157.793     0.998
                                                     -0.518     0.000

   7   2p3/2 -3/2  -2   9     -35.61301116       -30276.027    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303528       -10090.819    -0.333
   7   2p1/2 -1/2   1   5     -36.13334878       -53014.396     0.332
   7   2p3/2  1/2  -2   3     -35.61305940        10093.171     0.333
   7   2p1/2  1/2   1   3     -36.13332518        53012.133    -0.332
   7   2p3/2  3/2  -2   2     -35.61308352        30275.939     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95203499       -25412.019    -1.000
   7   3s1/2  1/2  -1   3      -3.95227355        25412.196     1.000
                                                      0.177    -0.000

   7   3p3/2 -3/2  -2  14      -2.03329881        -3605.073    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337606        -1197.895    -0.337
   7   3p1/2 -1/2   1   5      -2.09500391        -6335.919     0.336
   7   3p3/2  1/2  -2   3      -2.03345351         1205.544     0.330
   7   3p1/2  1/2   1   3      -2.09492620         6328.227    -0.330
   7   3p3/2  3/2  -2   3      -2.03353115         3605.116     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.346
                                      (S)            -0.347
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000050

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850641     -2312162.041    -0.990
   8   1s1/2  1/2  -1   2    -430.21851057      2312161.899     0.990
                                                     -0.142     0.000

   8   2s1/2 -1/2  -1   7     -48.06259502      -209112.675    -0.998
   8   2s1/2  1/2  -1   3     -48.06347238       209107.789     0.998
                                                     -4.886     0.000

   8   2p3/2 -3/2  -2   9     -40.11737642       -35187.218    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760532       -11718.287    -0.334
   8   2p1/2 -1/2   1   5     -40.75143063       -61893.808     0.333
   8   2p3/2  1/2  -2   3     -40.11783439        11739.617     0.332
   8   2p1/2  1/2   1   3     -40.75120664        61873.315    -0.331
   8   2p3/2  3/2  -2   3     -40.11806362        35186.393     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50009007       -29951.242    -1.000
   8   3s1/2  1/2  -1   3      -4.50214774        29953.367     1.000
                                                      2.125    -0.000

   8   3p3/2 -3/2  -2  14      -2.39248268        -4287.488    -1.000
   8   3p3/2 -1/2  -2   4      -2.39313769        -1399.012    -0.356
   8   3p1/2 -1/2   1   5      -2.47060927        -7598.400     0.356
   8   3p3/2  1/2  -2   4      -2.39380401         1461.867     0.310
   8   3p1/2  1/2   1   4      -2.46993988         7535.065    -0.310
   8   3p3/2  3/2  -2   3      -2.39448226         4287.969     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.890
                                      (S)            -2.902
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000198


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321208174
                  INT       -0.0321208174     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000193819
                  INT       -0.0000193819     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004754
                  INT        0.0000004754     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280297329
                  INT       -0.0280297329     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000330307
                  INT       -0.0000330307     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000123965
                  INT       -0.0000123965     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032047989
                  INT       -0.0032047989     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004380457
                  INT       -0.0004380457     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000101097
                  INT        0.0000101097     RAT   1.0000000000
 IT   4  charge   DNS        0.0133016849
                  INT        0.0133016849     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005311198
                  INT       -0.0005311198     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003837
                  INT       -0.0000003837     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326984114
                  INT       -0.0326984114     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000199743
                  INT       -0.0000199743     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000567
                  INT       -0.0000000567     RAT   0.9999999992
 IT   6  charge   DNS       -0.0482353293
                  INT       -0.0482353293     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001022646
                  INT       -0.0001022646     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000033925
                  INT        0.0000033925     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396094494
                  INT       -0.0396094494     RAT   1.0000000000
 IT   7  spin     DNS        0.0000521738
                  INT        0.0000521738     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000095042
                  INT       -0.0000095042     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221128813
                  INT       -0.0221128813     RAT   1.0000000000
 IT   8  spin     DNS        0.0007856730
                  INT        0.0007856730     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000386193
                  INT       -0.0000386193     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999829583
 <SCF>:     TOTDOSEF    31.3327417533  TOTDOSEFX   31.3327417533

 <CHRDNS>:  TOTNOS       8.9999829583  DQ          -0.0000170417
 <CHRDNS>:  TOTDOS      31.3327417533  TOTDOSX     31.3327417533


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001704 els.
 E_F CORRECTION      0.00000054
 NEW FERMI ENERGY    0.69873713


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.24 s     -0.00
  p    1.6245   1.5356    0.0015  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0033   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0056   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0001   0.00000  0.00000    -0.28 s      0.11
  p    2.7372   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9877   2.6026   -0.0806  -0.0011   0.00369 -0.00005    -0.01 cor    0.11
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2931   3.8983   -0.0827  -0.0011   0.00368 -0.00005    -0.29 v+c   -0.18
 E_band         2.21299676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.74 s      0.77
  p    2.5587   0.7313   -0.0016  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2072   3.5910   -0.0475  -0.0073   0.00122  0.00011     0.06 cor    0.77
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3148   4.9917   -0.0484  -0.0075   0.00122  0.00011    -0.69 v+c    0.08
 E_band         2.86274986 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.17 s      1.52
  p    2.4969   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1890   4.5998    0.0352  -0.0148  -0.00395  0.00013     0.11 cor    1.51
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2208   6.0709    0.0349  -0.0152  -0.00395  0.00013    -1.06 v+c    0.45
 E_band         3.49914353 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.5605   1.5397    0.0018  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00017 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0006  -0.0003   0.00015  0.00000     0.20 v+c    0.20
 E_band         1.26768266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0007  -0.0000  -0.00000  0.00000    -0.05 s      0.01
  p    2.2118   0.7197    0.0012  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4538   2.5913    0.0338  -0.0002  -0.00146  0.00002     0.01 cor    0.01
  f    0.3845   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2744   3.9325    0.0354  -0.0005  -0.00148  0.00002    -0.04 v+c   -0.03
 E_band         2.16561650 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0007   0.0000  -0.00000 -0.00000     0.22 s     -0.35
  p    2.1073   0.7788    0.0013  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1905   3.5855    0.0587   0.0033  -0.00166 -0.00008    -0.03 cor   -0.35
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8927   5.0237    0.0604   0.0032  -0.00168 -0.00008     0.19 v+c   -0.16
 E_band         2.80905473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.70 s     -2.90
  p    2.0896   0.8112    0.0009   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2318   4.6075    0.0493   0.0287   0.01009 -0.00038    -0.27 cor   -2.89
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9070   6.1042    0.0506   0.0292   0.01007 -0.00038     1.43 v+c   -1.46
 E_band         3.45958802 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3327   9.0000             0.0017           -0.00005
 E_band         4.88608093 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679610065056     
 <SCF>:   QEL    21.898315550900147     
 <SCF>:   QEL    22.991713616152463     
 <SCF>:   QEL    24.070923681212971     
 <SCF>:   QEL    13.009001474151345     
 <SCF>:   QEL    21.932542032452208     
 <SCF>:   QEL    23.023730252335628     
 <SCF>:   QEL    24.104170190314825     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00608   0.00426
       2   721  22  21.89832  -0.10168  -0.00000    1  -0.00608   0.00426
       3   721  23  22.99171  -0.00829   0.00000    1  -0.00608   0.00426
       4   721  24  24.07092   0.07092   0.00000    1  -0.00608   0.00426
       5   721  13  13.00900   0.00900  -0.00000    2   0.00608  -0.00426
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00608  -0.00426
       7   721  23  23.02373   0.02373  -0.00000    2   0.00608  -0.00426
       8   721  24  24.10417   0.10417   0.00000    2   0.00608  -0.00426

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.2225D-05     B =  1.5769D-05
     rms-error for type  2:  V =  7.2460D-05     B =  1.9692D-05
     rms-error for type  3:  V =  2.6471D-05     B =  1.2271D-04
     rms-error for type  4:  V =  1.0827D-05     B =  4.3694D-05
     rms-error for type  5:  V =  6.2949D-05     B =  6.6732D-06
     rms-error for type  6:  V =  5.8099D-05     B =  2.0711D-05
     rms-error for type  7:  V =  2.4739D-05     B =  5.2366D-05
     rms-error for type  8:  V =  1.8840D-04     B =  4.8593D-05
     iter.  81     average:  V =  1.8840D-04     B =  1.2271D-04

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  81 ERR 0.188E-03 0.123E-03 EF  0.69874  0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389303     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625062     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135838     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691669
          Ti     2  22   2  p  3/2     -31.268669     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033530     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408741     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645686     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713830
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053151     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133337
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501117     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470261
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930462      -345271.887    -0.997
   1   1s1/2  1/2  -1   2    -109.38930196       345271.888     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230420       -23338.526    -1.000
   1   2s1/2  1/2  -1   2      -6.75230129        23338.525     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96307682        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307569        -1181.510    -0.333
   1   2p1/2 -1/2   1   5      -3.99540022        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307456         1181.303     0.333
   1   2p1/2  1/2   1   2      -3.99540135         6005.866    -0.333
   1   2p3/2  3/2  -2   2      -3.96307342         3544.219     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    -355.62506183     -1761355.318    -0.992
   2   1s1/2  1/2  -1   1    -355.62506153      1761355.319     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585082      -154129.645    -0.999
   2   2s1/2  1/2  -1   2     -38.13582488       154129.785     0.999
                                                      0.141    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867942       -25846.385    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867256        -8615.816    -0.333
   2   2p1/2 -1/2   1   5     -31.69166520       -45067.639     0.332
   2   2p3/2  1/2  -2   3     -31.26866571         8615.115     0.333
   2   2p1/2  1/2   1   2     -31.69167192        45068.316    -0.332
   2   2p3/2  3/2  -2   2     -31.26865886        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278622       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271159        21224.882     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.64063991        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061550         -990.343    -0.332
   2   3p1/2 -1/2   1   5      -1.68870494        -5187.301     0.332
   2   3p3/2  1/2  -2   3      -1.64059111          987.810     0.335
   2   3p1/2  1/2   1   3      -1.68872938         5189.843    -0.334
   2   3p3/2  3/2  -2   3      -1.64056675         2967.217     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000046

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353062     -2023733.314    -0.991
   3   1s1/2  1/2  -1   1    -392.03352976      2023733.340     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.98902848      -180157.403    -0.998
   3   2s1/2  1/2  -1   3     -42.98883080       180158.493     0.998
                                                      1.090    -0.000

   3   2p3/2 -3/2  -2   9     -35.59306594       -30275.999    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301409       -10094.560    -0.332
   3   2p1/2 -1/2   1   5     -36.11325487       -53011.029     0.331
   3   2p3/2  1/2  -2   3     -35.59296224        10089.503     0.333
   3   2p1/2  1/2   1   3     -36.11330563        53015.899    -0.332
   3   2p3/2  3/2  -2   2     -35.59291040        30276.183     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93572606       -25390.451    -1.000
   3   3s1/2  1/2  -1   3      -3.93521275        25390.104     1.000
                                                     -0.347     0.000

   3   3p3/2 -3/2  -2  14      -2.01802336        -3599.820    -1.000
   3   3p3/2 -1/2  -2   4      -2.01785513        -1208.290    -0.326
   3   3p1/2 -1/2   1   5      -2.07913023        -6314.652     0.326
   3   3p3/2  1/2  -2   3      -2.01768782         1191.760     0.340
   3   3p1/2  1/2   1   3      -2.07929806         6331.262    -0.340
   3   3p3/2  3/2  -2   3      -2.01752141         3599.739     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.764
                                      (S)             0.769
  *********************************************************


          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    -430.20576926     -2312159.669    -0.990
   4   1s1/2  1/2  -1   2    -430.20576577      2312159.745     0.990
                                                      0.076    -0.000

   4   2s1/2 -1/2  -1   7     -48.05127266      -209107.911    -0.998
   4   2s1/2  1/2  -1   3     -48.05081607       209110.448     0.998
                                                      2.537    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585696       -35186.330    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573756       -11734.410    -0.332
   4   2p1/2 -1/2   1   5     -40.73921257       -61877.773     0.331
   4   2p3/2  1/2  -2   3     -40.10561819        11723.295     0.333
   4   2p1/2  1/2   1   3     -40.73932930        61888.453    -0.332
   4   2p3/2  3/2  -2   3     -40.10549887        35186.758     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103775       -29941.373    -1.000
   4   3s1/2  1/2  -1   3      -4.48996527        29940.274     1.000
                                                     -1.098     0.000

   4   3p3/2 -3/2  -2  14      -2.38396971        -4284.794    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361902        -1444.934    -0.321
   4   3p1/2 -1/2   1   5      -2.45999083        -7545.928     0.321
   4   3p3/2  1/2  -2   3      -2.38327153         1412.164     0.345
   4   3p1/2  1/2   1   3      -2.46033990         7578.946    -0.345
   4   3p3/2  3/2  -2   3      -2.38292716         4284.547     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.508
                                      (S)             1.515
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873992      -345274.872    -0.997
   5   1s1/2  1/2  -1   2    -109.40874120       345274.874     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666632       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666727        23349.225     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758364        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758397        -1182.229    -0.333
   5   2p1/2 -1/2   1   6      -4.00993508        -6010.087     0.333
   5   2p3/2  1/2  -2   2      -3.97758430         1182.290     0.333
   5   2p1/2  1/2   1   3      -4.00993474         6010.025    -0.333
   5   2p3/2  3/2  -2   2      -3.97758464         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568686     -1761353.914    -0.992
   6   1s1/2  1/2  -1   2    -355.64568518      1761353.921     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818848      -154128.841    -0.999
   6   2s1/2  1/2  -1   1     -38.15818839       154128.833     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.29083956       -25845.944    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083930        -8615.328    -0.333
   6   2p1/2 -1/2   1   5     -31.71382938       -45067.152     0.332
   6   2p3/2  1/2  -2   2     -31.29083904         8615.301     0.333
   6   2p1/2  1/2   1   2     -31.71382965        45067.180    -0.332
   6   2p3/2  3/2  -2   1     -31.29083878        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989244       -21253.729    -1.000
   6   3s1/2  1/2  -1   2      -3.38989048        21253.745     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625033        -2973.867    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624926         -991.345    -0.333
   6   3p1/2 -1/2   1   5      -1.70449757        -5199.857     0.333
   6   3p3/2  1/2  -2   2      -1.65624819          991.235     0.333
   6   3p1/2  1/2   1   2      -1.70449861         5199.961    -0.333
   6   3p3/2  3/2  -2   2      -1.65624712         2973.873     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:  0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315118     -2023733.562    -0.991
   7   1s1/2  1/2  -1   2    -392.05315019      2023733.555     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00900585      -180158.309    -0.998
   7   2s1/2  1/2  -1   3     -43.00909814       180157.794     0.998
                                                     -0.515     0.000

   7   2p3/2 -3/2  -2   9     -35.61301116       -30276.027    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303518       -10090.823    -0.333
   7   2p1/2 -1/2   1   5     -36.13334858       -53014.391     0.332
   7   2p3/2  1/2  -2   3     -35.61305920        10093.166     0.333
   7   2p1/2  1/2   1   3     -36.13332507        53012.137    -0.332
   7   2p3/2  3/2  -2   2     -35.61308322        30275.940     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95203554       -25412.019    -1.000
   7   3s1/2  1/2  -1   3      -3.95227311        25412.196     1.000
                                                      0.176    -0.000

   7   3p3/2 -3/2  -2  14      -2.03329935        -3605.073    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337628        -1197.910    -0.337
   7   3p1/2 -1/2   1   5      -2.09500380        -6335.903     0.336
   7   3p3/2  1/2  -2   3      -2.03345341         1205.528     0.330
   7   3p1/2  1/2   1   3      -2.09492641         6328.243    -0.330
   7   3p3/2  3/2  -2   3      -2.03353072         3605.116     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.344
                                      (S)            -0.346
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000050

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850372     -2312162.041    -0.990
   8   1s1/2  1/2  -1   2    -430.21850789      2312161.899     0.990
                                                     -0.142     0.000

   8   2s1/2 -1/2  -1   7     -48.06259255      -209112.673    -0.998
   8   2s1/2  1/2  -1   3     -48.06346942       209107.790     0.998
                                                     -4.883     0.000

   8   2p3/2 -3/2  -2   9     -40.11737388       -35187.218    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760266       -11718.293    -0.334
   8   2p1/2 -1/2   1   5     -40.75142784       -61893.802     0.333
   8   2p3/2  1/2  -2   3     -40.11783160        11739.611     0.332
   8   2p1/2  1/2   1   3     -40.75120397        61873.321    -0.331
   8   2p3/2  3/2  -2   3     -40.11806070        35186.393     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50008877       -29951.240    -1.000
   8   3s1/2  1/2  -1   3      -4.50214526        29953.364     1.000
                                                      2.124    -0.000

   8   3p3/2 -3/2  -2  14      -2.39248143        -4287.487    -1.000
   8   3p3/2 -1/2  -2   4      -2.39313607        -1399.029    -0.356
   8   3p1/2 -1/2   1   5      -2.47060723        -7598.382     0.356
   8   3p3/2  1/2  -2   4      -2.39380201         1461.847     0.310
   8   3p1/2  1/2   1   4      -2.46993822         7535.083    -0.310
   8   3p3/2  3/2  -2   3      -2.39447987         4287.968     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.888
                                      (S)            -2.901
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000198


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321208708
                  INT       -0.0321208708     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000193617
                  INT       -0.0000193617     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004751
                  INT        0.0000004751     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280287420
                  INT       -0.0280287420     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000330590
                  INT       -0.0000330590     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000123888
                  INT       -0.0000123888     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032039872
                  INT       -0.0032039872     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004372992
                  INT       -0.0004372992     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000100782
                  INT        0.0000100782     RAT   1.0000000000
 IT   4  charge   DNS        0.0133020907
                  INT        0.0133020907     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005305219
                  INT       -0.0005305219     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003910
                  INT       -0.0000003910     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984136
                  INT       -0.0326984136     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000199549
                  INT       -0.0000199549     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000558
                  INT       -0.0000000558     RAT   1.0000000005
 IT   6  charge   DNS       -0.0482350969
                  INT       -0.0482350969     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001021412
                  INT       -0.0001021412     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000033830
                  INT        0.0000033830     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396094503
                  INT       -0.0396094503     RAT   1.0000000000
 IT   7  spin     DNS        0.0000519419
                  INT        0.0000519419     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000094907
                  INT       -0.0000094907     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221142891
                  INT       -0.0221142891     RAT   1.0000000000
 IT   8  spin     DNS        0.0007849531
                  INT        0.0007849531     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000385936
                  INT       -0.0000385936     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999960021
 <SCF>:     TOTDOSEF    31.3325435465  TOTDOSEFX   31.3325435465

 <CHRDNS>:  TOTNOS       8.9999960021  DQ          -0.0000039979
 <CHRDNS>:  TOTDOS      31.3325435465  TOTDOSX     31.3325435465


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000400 els.
 E_F CORRECTION      0.00000013
 NEW FERMI ENERGY    0.69873725


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.24 s      0.00
  p    1.6245   1.5356    0.0015  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0033   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0056   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614353 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.28 s      0.11
  p    2.7371   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9877   2.6026   -0.0805  -0.0011   0.00369 -0.00005    -0.01 cor    0.11
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2931   3.8983   -0.0826  -0.0011   0.00367 -0.00005    -0.29 v+c   -0.18
 E_band         2.21300540 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.74 s      0.77
  p    2.5586   0.7313   -0.0016  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0475  -0.0073   0.00122  0.00011     0.06 cor    0.76
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0483  -0.0075   0.00122  0.00011    -0.69 v+c    0.07
 E_band         2.86275714 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.17 s      1.51
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0352  -0.0148  -0.00394  0.00013     0.11 cor    1.51
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0348  -0.0152  -0.00394  0.00013    -1.06 v+c    0.45
 E_band         3.49914977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.5604   1.5397    0.0018  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00017 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0006  -0.0003   0.00015  0.00000     0.20 v+c    0.20
 E_band         1.26768341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0007  -0.0000  -0.00000  0.00000    -0.05 s      0.01
  p    2.2118   0.7197    0.0012  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0337  -0.0002  -0.00146  0.00002     0.01 cor    0.01
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0353  -0.0005  -0.00148  0.00002    -0.04 v+c   -0.03
 E_band         2.16562114 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0007   0.0000  -0.00000 -0.00000     0.21 s     -0.35
  p    2.1073   0.7788    0.0013  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0586   0.0033  -0.00165 -0.00008    -0.03 cor   -0.34
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0603   0.0031  -0.00168 -0.00008     0.19 v+c   -0.16
 E_band         2.80905749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.70 s     -2.90
  p    2.0896   0.8112    0.0009   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6074    0.0492   0.0287   0.01008 -0.00038    -0.27 cor   -2.89
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1041    0.0505   0.0292   0.01006 -0.00038     1.43 v+c   -1.46
 E_band         3.45956192 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608188 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679855292443     
 <SCF>:   QEL    21.898329176268955     
 <SCF>:   QEL    22.991724687082680     
 <SCF>:   QEL    24.070933044723382     
 <SCF>:   QEL    13.009003029230565     
 <SCF>:   QEL    21.932549684458440     
 <SCF>:   QEL    23.023734740614632     
 <SCF>:   QEL    24.104123461878988     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10412   0.10412  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107338

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.0756D-05     B =  1.5341D-05
     rms-error for type  2:  V =  2.3257D-05     B =  1.9040D-05
     rms-error for type  3:  V =  3.9119D-05     B =  1.2088D-04
     rms-error for type  4:  V =  3.5904D-05     B =  4.3836D-05
     rms-error for type  5:  V =  3.5284D-05     B =  6.7972D-06
     rms-error for type  6:  V =  1.0651D-04     B =  1.9840D-05
     rms-error for type  7:  V =  1.0126D-04     B =  5.1715D-05
     rms-error for type  8:  V =  3.2520D-04     B =  4.8760D-05
     iter.  82     average:  V =  3.2520D-04     B =  1.2088D-04

     execution time for last iteration        11.938 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  82 ERR 0.325E-03 0.121E-03 EF  0.69874  0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107338    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389303     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625062     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135838     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691669
          Ti     2  22   2  p  3/2     -31.268669     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033530     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205767     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645686     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053150     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133337
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218507     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930459      -345271.887    -0.997
   1   1s1/2  1/2  -1   2    -109.38930193       345271.888     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230423       -23338.526    -1.000
   1   2s1/2  1/2  -1   2      -6.75230132        23338.525     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96307685        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307572        -1181.510    -0.333
   1   2p1/2 -1/2   1   5      -3.99540025        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307459         1181.303     0.333
   1   2p1/2  1/2   1   2      -3.99540138         6005.866    -0.333
   1   2p3/2  3/2  -2   2      -3.96307345         3544.219     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    -355.62506202     -1761355.318    -0.992
   2   1s1/2  1/2  -1   1    -355.62506172      1761355.319     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585085      -154129.645    -0.999
   2   2s1/2  1/2  -1   2     -38.13582495       154129.785     0.999
                                                      0.140    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867947       -25846.385    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867262        -8615.816    -0.333
   2   2p1/2 -1/2   1   5     -31.69166528       -45067.640     0.332
   2   2p3/2  1/2  -2   3     -31.26866578         8615.116     0.333
   2   2p1/2  1/2   1   2     -31.69167198        45068.316    -0.332
   2   2p3/2  3/2  -2   2     -31.26865894        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278614       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271163        21224.882     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.64063983        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061546         -990.341    -0.332
   2   3p1/2 -1/2   1   5      -1.68870495        -5187.303     0.332
   2   3p3/2  1/2  -2   3      -1.64059112          987.812     0.335
   2   3p1/2  1/2   1   3      -1.68872935         5189.841    -0.334
   2   3p3/2  3/2  -2   3      -1.64056680         2967.217     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000046

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353052     -2023733.314    -0.991
   3   1s1/2  1/2  -1   1    -392.03352965      2023733.340     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.98902811      -180157.404    -0.998
   3   2s1/2  1/2  -1   3     -42.98883076       180158.492     0.998
                                                      1.088    -0.000

   3   2p3/2 -3/2  -2   9     -35.59306562       -30275.999    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301385       -10094.555    -0.332
   3   2p1/2 -1/2   1   5     -36.11325471       -53011.033     0.331
   3   2p3/2  1/2  -2   3     -35.59296209        10089.507     0.333
   3   2p1/2  1/2   1   3     -36.11330540        53015.895    -0.332
   3   2p3/2  3/2  -2   2     -35.59291033        30276.183     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93572548       -25390.450    -1.000
   3   3s1/2  1/2  -1   3      -3.93521303        25390.104     1.000
                                                     -0.346     0.000

   3   3p3/2 -3/2  -2  14      -2.01802280        -3599.820    -1.000
   3   3p3/2 -1/2  -2   4      -2.01785485        -1208.276    -0.326
   3   3p1/2 -1/2   1   5      -2.07913023        -6314.666     0.326
   3   3p3/2  1/2  -2   3      -2.01768782         1191.773     0.340
   3   3p1/2  1/2   1   3      -2.07929777         6331.249    -0.340
   3   3p3/2  3/2  -2   3      -2.01752169         3599.739     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.763
                                      (S)             0.767
  *********************************************************


          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    -430.20576908     -2312159.669    -0.990
   4   1s1/2  1/2  -1   2    -430.20576560      2312159.745     0.990
                                                      0.076    -0.000

   4   2s1/2 -1/2  -1   7     -48.05127227      -209107.912    -0.998
   4   2s1/2  1/2  -1   3     -48.05081592       209110.447     0.998
                                                      2.535    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585661       -35186.330    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573726       -11734.407    -0.332
   4   2p1/2 -1/2   1   5     -40.73921234       -61877.775     0.331
   4   2p3/2  1/2  -2   3     -40.10561796        11723.298     0.333
   4   2p1/2  1/2   1   3     -40.73932901        61888.450    -0.332
   4   2p3/2  3/2  -2   3     -40.10549870        35186.758     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103731       -29941.372    -1.000
   4   3s1/2  1/2  -1   3      -4.48996537        29940.274     1.000
                                                     -1.098     0.000

   4   3p3/2 -3/2  -2  14      -2.38396928        -4284.794    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361877        -1444.926    -0.321
   4   3p1/2 -1/2   1   5      -2.45999075        -7545.937     0.321
   4   3p3/2  1/2  -2   3      -2.38327146         1412.172     0.345
   4   3p1/2  1/2   1   3      -2.46033964         7578.938    -0.345
   4   3p3/2  3/2  -2   3      -2.38292726         4284.547     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.507
                                      (S)             1.514
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873971      -345274.872    -0.997
   5   1s1/2  1/2  -1   2    -109.40874099       345274.874     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666622       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666716        23349.225     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758354        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758387        -1182.229    -0.333
   5   2p1/2 -1/2   1   6      -4.00993498        -6010.087     0.333
   5   2p3/2  1/2  -2   2      -3.97758420         1182.290     0.333
   5   2p1/2  1/2   1   3      -4.00993464         6010.025    -0.333
   5   2p3/2  3/2  -2   2      -3.97758453         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568660     -1761353.914    -0.992
   6   1s1/2  1/2  -1   2    -355.64568492      1761353.921     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818828      -154128.841    -0.999
   6   2s1/2  1/2  -1   1     -38.15818814       154128.833     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.29083935       -25845.944    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083908        -8615.328    -0.333
   6   2p1/2 -1/2   1   5     -31.71382914       -45067.151     0.332
   6   2p3/2  1/2  -2   2     -31.29083881         8615.300     0.333
   6   2p1/2  1/2   1   2     -31.71382942        45067.181    -0.332
   6   2p3/2  3/2  -2   1     -31.29083853        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989232       -21253.729    -1.000
   6   3s1/2  1/2  -1   2      -3.38989025        21253.745     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625021        -2973.867    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624911         -991.347    -0.333
   6   3p1/2 -1/2   1   5      -1.70449738        -5199.855     0.333
   6   3p3/2  1/2  -2   2      -1.65624800          991.233     0.333
   6   3p1/2  1/2   1   2      -1.70449846         5199.963    -0.333
   6   3p3/2  3/2  -2   2      -1.65624689         2973.873     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:  0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315086     -2023733.562    -0.991
   7   1s1/2  1/2  -1   2    -392.05314986      2023733.555     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00900563      -180158.308    -0.998
   7   2s1/2  1/2  -1   3     -43.00909777       180157.794     0.998
                                                     -0.515     0.000

   7   2p3/2 -3/2  -2   9     -35.61301091       -30276.027    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303489       -10090.825    -0.333
   7   2p1/2 -1/2   1   5     -36.13334826       -53014.389     0.332
   7   2p3/2  1/2  -2   3     -35.61305888        10093.164     0.333
   7   2p1/2  1/2   1   3     -36.13332479        53012.139    -0.332
   7   2p3/2  3/2  -2   2     -35.61308286        30275.940     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95203554       -25412.019    -1.000
   7   3s1/2  1/2  -1   3      -3.95227271        25412.196     1.000
                                                      0.176    -0.000

   7   3p3/2 -3/2  -2  14      -2.03329935        -3605.073    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337615        -1197.916    -0.337
   7   3p1/2 -1/2   1   5      -2.09500355        -6335.897     0.336
   7   3p3/2  1/2  -2   3      -2.03345315         1205.521     0.330
   7   3p1/2  1/2   1   3      -2.09492628         6328.249    -0.330
   7   3p3/2  3/2  -2   3      -2.03353034         3605.116     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.344
                                      (S)            -0.345
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000050

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850468     -2312162.041    -0.990
   8   1s1/2  1/2  -1   2    -430.21850885      2312161.900     0.990
                                                     -0.142     0.000

   8   2s1/2 -1/2  -1   7     -48.06259353      -209112.672    -0.998
   8   2s1/2  1/2  -1   3     -48.06347021       209107.790     0.998
                                                     -4.882     0.000

   8   2p3/2 -3/2  -2   9     -40.11737485       -35187.218    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760358       -11718.296    -0.334
   8   2p1/2 -1/2   1   5     -40.75142871       -61893.800     0.333
   8   2p3/2  1/2  -2   3     -40.11783246        11739.609     0.332
   8   2p1/2  1/2   1   3     -40.75120489        61873.323    -0.331
   8   2p3/2  3/2  -2   3     -40.11806151        35186.394     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50008978       -29951.241    -1.000
   8   3s1/2  1/2  -1   3      -4.50214580        29953.365     1.000
                                                      2.124    -0.000

   8   3p3/2 -3/2  -2  14      -2.39248241        -4287.488    -1.000
   8   3p3/2 -1/2  -2   4      -2.39313691        -1399.036    -0.356
   8   3p1/2 -1/2   1   5      -2.47060790        -7598.376     0.356
   8   3p3/2  1/2  -2   4      -2.39380270         1461.840     0.310
   8   3p1/2  1/2   1   4      -2.46993905         7535.091    -0.310
   8   3p3/2  3/2  -2   3      -2.39448039         4287.968     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.887
                                      (S)            -2.900
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000198


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209040
                  INT       -0.0321209040     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000193531
                  INT       -0.0000193531     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004749
                  INT        0.0000004749     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280286998
                  INT       -0.0280286998     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000330766
                  INT       -0.0000330766     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000123853
                  INT       -0.0000123853     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032042139
                  INT       -0.0032042139     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004370043
                  INT       -0.0004370043     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000100660
                  INT        0.0000100660     RAT   1.0000000000
 IT   4  charge   DNS        0.0133017716
                  INT        0.0133017716     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005302863
                  INT       -0.0005302863     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003933
                  INT       -0.0000003933     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326984378
                  INT       -0.0326984378     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000199473
                  INT       -0.0000199473     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000555
                  INT       -0.0000000555     RAT   1.0000000005
 IT   6  charge   DNS       -0.0482351908
                  INT       -0.0482351908     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001020923
                  INT       -0.0001020923     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000033791
                  INT        0.0000033791     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396095664
                  INT       -0.0396095664     RAT   1.0000000000
 IT   7  spin     DNS        0.0000518505
                  INT        0.0000518505     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000094854
                  INT       -0.0000094854     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221138092
                  INT       -0.0221138092     RAT   1.0000000000
 IT   8  spin     DNS        0.0007846757
                  INT        0.0007846757     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000385817
                  INT       -0.0000385817     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005618
 <SCF>:     TOTDOSEF    31.3325169828  TOTDOSEFX   31.3325169828

 <CHRDNS>:  TOTNOS       9.0000005618  DQ           0.0000005618
 <CHRDNS>:  TOTDOS      31.3325169828  TOTDOSX     31.3325169828


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000056 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69873724


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.24 s      0.00
  p    1.6245   1.5356    0.0015  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0033   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0056   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5634   -0.0000  -0.0001   0.00000  0.00000    -0.28 s      0.11
  p    2.7371   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0805  -0.0011   0.00368 -0.00005    -0.01 cor    0.11
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2931   3.8983   -0.0826  -0.0011   0.00367 -0.00005    -0.29 v+c   -0.18
 E_band         2.21300432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.74 s      0.77
  p    2.5586   0.7313   -0.0016  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0475  -0.0073   0.00122  0.00011     0.05 cor    0.76
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0483  -0.0075   0.00122  0.00011    -0.69 v+c    0.07
 E_band         2.86275422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.17 s      1.51
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0351  -0.0148  -0.00394  0.00013     0.11 cor    1.51
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2206   6.0709    0.0348  -0.0152  -0.00394  0.00013    -1.06 v+c    0.45
 E_band         3.49914638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.5604   1.5397    0.0018  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00017 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0006  -0.0003   0.00015  0.00000     0.20 v+c    0.20
 E_band         1.26768325 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0007  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.2118   0.7197    0.0012  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0337  -0.0002  -0.00146  0.00002     0.01 cor    0.02
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0353  -0.0005  -0.00148  0.00002    -0.04 v+c   -0.03
 E_band         2.16561944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0007   0.0000  -0.00000 -0.00000     0.21 s     -0.35
  p    2.1073   0.7788    0.0013  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0585   0.0033  -0.00165 -0.00008    -0.03 cor   -0.34
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0602   0.0031  -0.00168 -0.00008     0.18 v+c   -0.16
 E_band         2.80905510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.70 s     -2.90
  p    2.0896   0.8112    0.0009   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0492   0.0287   0.01008 -0.00038    -0.27 cor   -2.89
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1041    0.0504   0.0292   0.01006 -0.00038     1.43 v+c   -1.46
 E_band         3.45957427 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608173 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679854512018     
 <SCF>:   QEL    21.898327592954860     
 <SCF>:   QEL    22.991720010542085     
 <SCF>:   QEL    24.070927359246781     
 <SCF>:   QEL    13.009002602855679     
 <SCF>:   QEL    21.932546652416669     
 <SCF>:   QEL    23.023730397230736     
 <SCF>:   QEL    24.104145441526605     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.8207D-05     B =  1.5175D-05
     rms-error for type  2:  V =  3.2552D-05     B =  1.8775D-05
     rms-error for type  3:  V =  1.2014D-05     B =  1.2014D-04
     rms-error for type  4:  V =  6.3238D-06     B =  4.3883D-05
     rms-error for type  5:  V =  1.6918D-05     B =  6.8423D-06
     rms-error for type  6:  V =  3.9690D-05     B =  1.9503D-05
     rms-error for type  7:  V =  1.8552D-05     B =  5.1455D-05
     rms-error for type  8:  V =  7.9737D-05     B =  4.8837D-05
     iter.  83     average:  V =  7.9737D-05     B =  1.2014D-04

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  83 ERR 0.797E-04 0.120E-03 EF  0.69874 -0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389303     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625062     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135838     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691669
          Ti     2  22   2  p  3/2     -31.268669     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033530     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766667     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645686     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053150     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133336
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930439      -345271.886    -0.997
   1   1s1/2  1/2  -1   2    -109.38930173       345271.888     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230418       -23338.526    -1.000
   1   2s1/2  1/2  -1   2      -6.75230127        23338.525     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96307682        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307568        -1181.510    -0.333
   1   2p1/2 -1/2   1   5      -3.99540021        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307455         1181.303     0.333
   1   2p1/2  1/2   1   2      -3.99540135         6005.866    -0.333
   1   2p3/2  3/2  -2   2      -3.96307342         3544.220     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    -355.62506255     -1761355.318    -0.992
   2   1s1/2  1/2  -1   1    -355.62506225      1761355.320     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585096      -154129.646    -0.999
   2   2s1/2  1/2  -1   2     -38.13582518       154129.786     0.999
                                                      0.140    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867963       -25846.386    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867282        -8615.815    -0.333
   2   2p1/2 -1/2   1   5     -31.69166550       -45067.642     0.332
   2   2p3/2  1/2  -2   3     -31.26866601         8615.117     0.333
   2   2p1/2  1/2   1   2     -31.69167218        45068.315    -0.332
   2   2p3/2  3/2  -2   2     -31.26865919        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278596       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271177        21224.883     1.000
                                                     -0.030     0.000

   2   3p3/2 -3/2  -2  14      -1.64063964        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061538         -990.336    -0.332
   2   3p1/2 -1/2   1   5      -1.68870498        -5187.309     0.332
   2   3p3/2  1/2  -2   3      -1.64059114          987.817     0.335
   2   3p1/2  1/2   1   3      -1.68872927         5189.835    -0.334
   2   3p3/2  3/2  -2   3      -1.64056693         2967.217     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000046

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353069     -2023733.315    -0.991
   3   1s1/2  1/2  -1   1    -392.03352981      2023733.340     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.98902755      -180157.407    -0.998
   3   2s1/2  1/2  -1   3     -42.98883110       180158.490     0.998
                                                      1.083    -0.000

   3   2p3/2 -3/2  -2   9     -35.59306519       -30275.999    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301365       -10094.544    -0.332
   3   2p1/2 -1/2   1   5     -36.11325475       -53011.044     0.332
   3   2p3/2  1/2  -2   3     -35.59296212        10089.519     0.333
   3   2p1/2  1/2   1   3     -36.11330520        53015.884    -0.332
   3   2p3/2  3/2  -2   2     -35.59291060        30276.183     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93572425       -25390.449    -1.000
   3   3s1/2  1/2  -1   3      -3.93521412        25390.105     1.000
                                                     -0.345     0.000

   3   3p3/2 -3/2  -2  14      -2.01802160        -3599.820    -1.000
   3   3p3/2 -1/2  -2   4      -2.01785442        -1208.238    -0.326
   3   3p1/2 -1/2   1   5      -2.07913053        -6314.704     0.326
   3   3p3/2  1/2  -2   3      -2.01768814         1191.810     0.340
   3   3p1/2  1/2   1   3      -2.07929732         6331.212    -0.340
   3   3p3/2  3/2  -2   3      -2.01752276         3599.739     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.760
                                      (S)             0.764
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000145

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576924     -2312159.669    -0.990
   4   1s1/2  1/2  -1   2    -430.20576576      2312159.746     0.990
                                                      0.076    -0.000

   4   2s1/2 -1/2  -1   7     -48.05127187      -209107.914    -0.998
   4   2s1/2  1/2  -1   3     -48.05081615       209110.446     0.998
                                                      2.532    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585628       -35186.330    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573710       -11734.400    -0.332
   4   2p1/2 -1/2   1   5     -40.73921234       -61877.783     0.331
   4   2p3/2  1/2  -2   3     -40.10561797        11723.306     0.333
   4   2p1/2  1/2   1   3     -40.73932886        61888.443    -0.332
   4   2p3/2  3/2  -2   3     -40.10549888        35186.758     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103660       -29941.371    -1.000
   4   3s1/2  1/2  -1   3      -4.48996611        29940.275     1.000
                                                     -1.096     0.000

   4   3p3/2 -3/2  -2  14      -2.38396860        -4284.794    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361857        -1444.903    -0.321
   4   3p1/2 -1/2   1   5      -2.45999100        -7545.960     0.321
   4   3p3/2  1/2  -2   3      -2.38327173         1412.193     0.345
   4   3p1/2  1/2   1   3      -2.46033942         7578.916    -0.345
   4   3p3/2  3/2  -2   3      -2.38292799         4284.547     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.505
                                      (S)             1.512
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873932      -345274.871    -0.997
   5   1s1/2  1/2  -1   2    -109.40874060       345274.873     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666609       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666703        23349.225     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758342        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758375        -1182.229    -0.333
   5   2p1/2 -1/2   1   6      -4.00993485        -6010.087     0.333
   5   2p3/2  1/2  -2   2      -3.97758408         1182.290     0.333
   5   2p1/2  1/2   1   3      -4.00993452         6010.025    -0.333
   5   2p3/2  3/2  -2   2      -3.97758441         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568634     -1761353.913    -0.992
   6   1s1/2  1/2  -1   2    -355.64568467      1761353.921     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818817      -154128.840    -0.999
   6   2s1/2  1/2  -1   1     -38.15818792       154128.833     0.999
                                                     -0.007     0.000

   6   2p3/2 -3/2  -2  10     -31.29083921       -25845.944    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083891        -8615.330    -0.333
   6   2p1/2 -1/2   1   5     -31.71382895       -45067.150     0.332
   6   2p3/2  1/2  -2   2     -31.29083862         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71382926        45067.182    -0.332
   6   2p3/2  3/2  -2   1     -31.29083832        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989240       -21253.729    -1.000
   6   3s1/2  1/2  -1   2      -3.38989001        21253.745     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625028        -2973.867    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624907         -991.352    -0.333
   6   3p1/2 -1/2   1   5      -1.70449725        -5199.849     0.333
   6   3p3/2  1/2  -2   2      -1.65624786          991.228     0.333
   6   3p1/2  1/2   1   2      -1.70449842         5199.968    -0.333
   6   3p3/2  3/2  -2   2      -1.65624665         2973.873     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:  0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315063     -2023733.562    -0.991
   7   1s1/2  1/2  -1   2    -392.05314964      2023733.555     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00900567      -180158.307    -0.998
   7   2s1/2  1/2  -1   3     -43.00909740       180157.795     0.998
                                                     -0.512     0.000

   7   2p3/2 -3/2  -2   9     -35.61301090       -30276.027    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303478       -10090.831    -0.333
   7   2p1/2 -1/2   1   5     -36.13334803       -53014.384     0.332
   7   2p3/2  1/2  -2   3     -35.61305865        10093.159     0.333
   7   2p1/2  1/2   1   3     -36.13332467        53012.144    -0.332
   7   2p3/2  3/2  -2   2     -35.61308253        30275.940     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95203607       -25412.020    -1.000
   7   3s1/2  1/2  -1   3      -3.95227219        25412.195     1.000
                                                      0.175    -0.000

   7   3p3/2 -3/2  -2  14      -2.03329987        -3605.073    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337633        -1197.933    -0.337
   7   3p1/2 -1/2   1   5      -2.09500338        -6335.880     0.336
   7   3p3/2  1/2  -2   3      -2.03345298         1205.504     0.330
   7   3p1/2  1/2   1   3      -2.09492646         6328.267    -0.330
   7   3p3/2  3/2  -2   3      -2.03352983         3605.116     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.342
                                      (S)            -0.344
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000049

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850435     -2312162.042    -0.990
   8   1s1/2  1/2  -1   2    -430.21850852      2312161.900     0.990
                                                     -0.142     0.000

   8   2s1/2 -1/2  -1   7     -48.06259338      -209112.671    -0.998
   8   2s1/2  1/2  -1   3     -48.06346951       209107.792     0.998
                                                     -4.879     0.000

   8   2p3/2 -3/2  -2   9     -40.11737464       -35187.218    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760322       -11718.302    -0.334
   8   2p1/2 -1/2   1   5     -40.75142821       -61893.793     0.333
   8   2p3/2  1/2  -2   3     -40.11783196        11739.602     0.332
   8   2p1/2  1/2   1   3     -40.75120453        61873.330    -0.331
   8   2p3/2  3/2  -2   3     -40.11806087        35186.394     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50009030       -29951.241    -1.000
   8   3s1/2  1/2  -1   3      -4.50214502        29953.363     1.000
                                                      2.123    -0.000

   8   3p3/2 -3/2  -2  14      -2.39248293        -4287.488    -1.000
   8   3p3/2 -1/2  -2   4      -2.39313702        -1399.054    -0.356
   8   3p1/2 -1/2   1   5      -2.47060756        -7598.357     0.356
   8   3p3/2  1/2  -2   4      -2.39380239         1461.818     0.310
   8   3p1/2  1/2   1   4      -2.46993913         7535.113    -0.310
   8   3p3/2  3/2  -2   3      -2.39447965         4287.968     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.885
                                      (S)            -2.898
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000197


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321208983
                  INT       -0.0321208983     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000193308
                  INT       -0.0000193308     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004744
                  INT        0.0000004744     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280287754
                  INT       -0.0280287754     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000331049
                  INT       -0.0000331049     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000123768
                  INT       -0.0000123768     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032042434
                  INT       -0.0032042434     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004361998
                  INT       -0.0004361998     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000100326
                  INT        0.0000100326     RAT   1.0000000000
 IT   4  charge   DNS        0.0133018104
                  INT        0.0133018104     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005296432
                  INT       -0.0005296432     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004002
                  INT       -0.0000004002     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326984360
                  INT       -0.0326984360     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000199259
                  INT       -0.0000199259     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000546
                  INT       -0.0000000546     RAT   1.0000000007
 IT   6  charge   DNS       -0.0482352047
                  INT       -0.0482352047     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001019596
                  INT       -0.0001019596     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000033689
                  INT        0.0000033689     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396095498
                  INT       -0.0396095498     RAT   1.0000000000
 IT   7  spin     DNS        0.0000516010
                  INT        0.0000516010     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000094706
                  INT       -0.0000094706     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221138296
                  INT       -0.0221138296     RAT   1.0000000000
 IT   8  spin     DNS        0.0007839057
                  INT        0.0007839057     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000385514
                  INT       -0.0000385514     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999989336
 <SCF>:     TOTDOSEF    31.3325300980  TOTDOSEFX   31.3325300980

 <CHRDNS>:  TOTNOS       8.9999989336  DQ          -0.0000010664
 <CHRDNS>:  TOTDOS      31.3325300980  TOTDOSX     31.3325300980


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000107 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69873727


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.24 s      0.00
  p    1.6245   1.5356    0.0015  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0033   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0056   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0001   0.00000  0.00000    -0.28 s      0.11
  p    2.7371   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0804  -0.0011   0.00368 -0.00005    -0.01 cor    0.11
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2931   3.8983   -0.0825  -0.0011   0.00367 -0.00005    -0.29 v+c   -0.18
 E_band         2.21300410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.74 s      0.76
  p    2.5586   0.7313   -0.0016  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0475  -0.0072   0.00123  0.00011     0.05 cor    0.76
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0483  -0.0075   0.00123  0.00011    -0.69 v+c    0.07
 E_band         2.86275412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.17 s      1.51
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0351  -0.0148  -0.00394  0.00013     0.11 cor    1.51
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0348  -0.0152  -0.00393  0.00013    -1.06 v+c    0.45
 E_band         3.49914744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.5604   1.5397    0.0018  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00017 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0006  -0.0003   0.00015  0.00000     0.20 v+c    0.20
 E_band         1.26768335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0007  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0012  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0337  -0.0002  -0.00145  0.00002     0.01 cor    0.02
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0352  -0.0005  -0.00148  0.00002    -0.05 v+c   -0.03
 E_band         2.16561903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0007   0.0000  -0.00000 -0.00000     0.21 s     -0.34
  p    2.1073   0.7788    0.0013  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0584   0.0033  -0.00165 -0.00008    -0.03 cor   -0.34
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0601   0.0031  -0.00167 -0.00008     0.18 v+c   -0.16
 E_band         2.80905567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.70 s     -2.90
  p    2.0896   0.8112    0.0008   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0491   0.0287   0.01007 -0.00038    -0.27 cor   -2.89
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1041    0.0503   0.0292   0.01006 -0.00038     1.42 v+c   -1.46
 E_band         3.45957388 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608192 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679920793171     
 <SCF>:   QEL    21.898326985262063     
 <SCF>:   QEL    22.991719589159278     
 <SCF>:   QEL    24.070928998660360     
 <SCF>:   QEL    13.009002681910523     
 <SCF>:   QEL    21.932545731544455     
 <SCF>:   QEL    23.023731175837547     
 <SCF>:   QEL    24.104144700085854     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10414   0.10414  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.8690D-05     B =  1.4730D-05
     rms-error for type  2:  V =  2.1248D-05     B =  1.8088D-05
     rms-error for type  3:  V =  5.0752D-06     B =  1.1817D-04
     rms-error for type  4:  V =  1.2345D-05     B =  4.4022D-05
     rms-error for type  5:  V =  1.5675D-05     B =  6.9641D-06
     rms-error for type  6:  V =  3.0675D-05     B =  1.8607D-05
     rms-error for type  7:  V =  3.0481D-05     B =  5.0756D-05
     rms-error for type  8:  V =  8.4031D-05     B =  4.9033D-05
     iter.  84     average:  V =  8.4031D-05     B =  1.1817D-04

     execution time for last iteration        11.946 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  84 ERR 0.840E-04 0.118E-03 EF  0.69874  0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389303     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625063     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135838     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691669
          Ti     2  22   2  p  3/2     -31.268670     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033530     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408740     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053150     2     2    core     -
          V      7  23   2  s  1/2     -43.009051     2     4    core     -
          V      7  23   2  p  1/2     -36.133336
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930423      -345271.886    -0.997
   1   1s1/2  1/2  -1   2    -109.38930157       345271.887     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230415       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230124        23338.525     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96307679        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307566        -1181.510    -0.333
   1   2p1/2 -1/2   1   5      -3.99540019        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307453         1181.303     0.333
   1   2p1/2  1/2   1   2      -3.99540132         6005.866    -0.333
   1   2p3/2  3/2  -2   2      -3.96307339         3544.220     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    -355.62506304     -1761355.319    -0.992
   2   1s1/2  1/2  -1   1    -355.62506273      1761355.320     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585110      -154129.647    -0.999
   2   2s1/2  1/2  -1   2     -38.13582541       154129.786     0.999
                                                      0.139    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867981       -25846.386    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867302        -8615.813    -0.333
   2   2p1/2 -1/2   1   5     -31.69166573       -45067.643     0.332
   2   2p3/2  1/2  -2   3     -31.26866624         8615.118     0.333
   2   2p1/2  1/2   1   2     -31.69167239        45068.314    -0.332
   2   2p3/2  3/2  -2   2     -31.26865945        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278584       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271194        21224.883     1.000
                                                     -0.030     0.000

   2   3p3/2 -3/2  -2  14      -1.64063952        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061535         -990.331    -0.332
   2   3p1/2 -1/2   1   5      -1.68870504        -5187.314     0.332
   2   3p3/2  1/2  -2   3      -1.64059120          987.822     0.335
   2   3p1/2  1/2   1   3      -1.68872924         5189.830    -0.334
   2   3p3/2  3/2  -2   3      -1.64056708         2967.217     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.110
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000046

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353088     -2023733.315    -0.991
   3   1s1/2  1/2  -1   1    -392.03353001      2023733.341     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.98902712      -180157.409    -0.998
   3   2s1/2  1/2  -1   3     -42.98883145       180158.488     0.998
                                                      1.079    -0.000

   3   2p3/2 -3/2  -2   9     -35.59306487       -30276.000    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301353       -10094.534    -0.332
   3   2p1/2 -1/2   1   5     -36.11325484       -53011.054     0.332
   3   2p3/2  1/2  -2   3     -35.59296221        10089.529     0.333
   3   2p1/2  1/2   1   3     -36.11330509        53015.875    -0.332
   3   2p3/2  3/2  -2   2     -35.59291089        30276.182     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93572322       -25390.448    -1.000
   3   3s1/2  1/2  -1   3      -3.93521512        25390.105     1.000
                                                     -0.343     0.000

   3   3p3/2 -3/2  -2  14      -2.01802060        -3599.820    -1.000
   3   3p3/2 -1/2  -2   4      -2.01785408        -1208.204    -0.326
   3   3p1/2 -1/2   1   5      -2.07913084        -6314.738     0.326
   3   3p3/2  1/2  -2   3      -2.01768847         1191.841     0.340
   3   3p1/2  1/2   1   3      -2.07929697         6331.180    -0.340
   3   3p3/2  3/2  -2   3      -2.01752374         3599.739     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.757
                                      (S)             0.761
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000145

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576925     -2312159.670    -0.990
   4   1s1/2  1/2  -1   2    -430.20576578      2312159.746     0.990
                                                      0.076    -0.000

   4   2s1/2 -1/2  -1   7     -48.05127139      -209107.915    -0.998
   4   2s1/2  1/2  -1   3     -48.05081623       209110.444     0.998
                                                      2.529    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585588       -35186.331    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573685       -11734.393    -0.332
   4   2p1/2 -1/2   1   5     -40.73921223       -61877.790     0.331
   4   2p3/2  1/2  -2   3     -40.10561786        11723.312     0.333
   4   2p1/2  1/2   1   3     -40.73932860        61888.437    -0.332
   4   2p3/2  3/2  -2   3     -40.10549891        35186.758     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103587       -29941.370    -1.000
   4   3s1/2  1/2  -1   3      -4.48996668        29940.276     1.000
                                                     -1.095     0.000

   4   3p3/2 -3/2  -2  14      -2.38396790        -4284.794    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361829        -1444.882    -0.321
   4   3p1/2 -1/2   1   5      -2.45999112        -7545.980     0.321
   4   3p3/2  1/2  -2   3      -2.38327187         1412.212     0.345
   4   3p1/2  1/2   1   3      -2.46033912         7578.897    -0.345
   4   3p3/2  3/2  -2   3      -2.38292854         4284.547     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.504
                                      (S)             1.510
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873899      -345274.871    -0.997
   5   1s1/2  1/2  -1   2    -109.40874026       345274.873     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666598       -23349.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76666691        23349.225     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758331        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758363        -1182.230    -0.333
   5   2p1/2 -1/2   1   6      -4.00993474        -6010.086     0.333
   5   2p3/2  1/2  -2   2      -3.97758396         1182.290     0.333
   5   2p1/2  1/2   1   3      -4.00993441         6010.025    -0.333
   5   2p3/2  3/2  -2   2      -3.97758429         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568618     -1761353.913    -0.992
   6   1s1/2  1/2  -1   2    -355.64568452      1761353.921     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818813      -154128.840    -0.999
   6   2s1/2  1/2  -1   2     -38.15818780       154128.833     0.999
                                                     -0.007     0.000

   6   2p3/2 -3/2  -2  10     -31.29083916       -25845.944    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083884        -8615.331    -0.333
   6   2p1/2 -1/2   1   5     -31.71382885       -45067.148     0.332
   6   2p3/2  1/2  -2   6     -31.29083852         8615.298     0.333
   6   2p1/2  1/2   1   2     -31.71382918        45067.183    -0.332
   6   2p3/2  3/2  -2   2     -31.29083819        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989251       -21253.729    -1.000
   6   3s1/2  1/2  -1   2      -3.38988985        21253.745     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625038        -2973.867    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624909         -991.357    -0.333
   6   3p1/2 -1/2   1   5      -1.70449717        -5199.845     0.333
   6   3p3/2  1/2  -2   2      -1.65624779          991.223     0.333
   6   3p1/2  1/2   1   2      -1.70449844         5199.973    -0.333
   6   3p3/2  3/2  -2   2      -1.65624649         2973.873     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:  0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315038     -2023733.561    -0.991
   7   1s1/2  1/2  -1   2    -392.05314939      2023733.555     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00900565      -180158.306    -0.998
   7   2s1/2  1/2  -1   3     -43.00909702       180157.795     0.998
                                                     -0.510     0.000

   7   2p3/2 -3/2  -2   9     -35.61301083       -30276.026    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303461       -10090.835    -0.333
   7   2p1/2 -1/2   1   5     -36.13334778       -53014.380     0.332
   7   2p3/2  1/2  -2   3     -35.61305839        10093.154     0.333
   7   2p1/2  1/2   1   3     -36.13332451        53012.148    -0.332
   7   2p3/2  3/2  -2   2     -35.61308218        30275.940     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95203648       -25412.020    -1.000
   7   3s1/2  1/2  -1   3      -3.95227167        25412.195     1.000
                                                      0.175    -0.000

   7   3p3/2 -3/2  -2  14      -2.03330027        -3605.073    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337643        -1197.948    -0.337
   7   3p1/2 -1/2   1   5      -2.09500317        -6335.865     0.336
   7   3p3/2  1/2  -2   3      -2.03345278         1205.489     0.330
   7   3p1/2  1/2   1   3      -2.09492655         6328.282    -0.330
   7   3p3/2  3/2  -2   3      -2.03352932         3605.116     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.341
                                      (S)            -0.342
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000049

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850417     -2312162.042    -0.990
   8   1s1/2  1/2  -1   2    -430.21850835      2312161.900     0.990
                                                     -0.142     0.000

   8   2s1/2 -1/2  -1   7     -48.06259335      -209112.669    -0.998
   8   2s1/2  1/2  -1   3     -48.06346899       209107.793     0.998
                                                     -4.876     0.000

   8   2p3/2 -3/2  -2   9     -40.11737455       -35187.218    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760301       -11718.308    -0.334
   8   2p1/2 -1/2   1   5     -40.75142787       -61893.788     0.333
   8   2p3/2  1/2  -2   3     -40.11783163        11739.596     0.332
   8   2p1/2  1/2   1   3     -40.75120432        61873.335    -0.331
   8   2p3/2  3/2  -2   3     -40.11806041        35186.394     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50009082       -29951.241    -1.000
   8   3s1/2  1/2  -1   3      -4.50214439        29953.362     1.000
                                                      2.122    -0.000

   8   3p3/2 -3/2  -2  14      -2.39248345        -4287.488    -1.000
   8   3p3/2 -1/2  -2   4      -2.39313718        -1399.070    -0.356
   8   3p1/2 -1/2   1   5      -2.47060732        -7598.340     0.356
   8   3p3/2  1/2  -2   4      -2.39380217         1461.799     0.310
   8   3p1/2  1/2   1   4      -2.46993927         7535.132    -0.310
   8   3p3/2  3/2  -2   3      -2.39447904         4287.968     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.884
                                      (S)            -2.896
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000197


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209012
                  INT       -0.0321209012     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000193111
                  INT       -0.0000193111     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004740
                  INT        0.0000004740     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280287680
                  INT       -0.0280287680     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000331310
                  INT       -0.0000331310     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000123691
                  INT       -0.0000123691     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032042415
                  INT       -0.0032042415     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004354937
                  INT       -0.0004354937     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000100034
                  INT        0.0000100034     RAT   1.0000000000
 IT   4  charge   DNS        0.0133017958
                  INT        0.0133017958     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005290758
                  INT       -0.0005290758     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004062
                  INT       -0.0000004062     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984375
                  INT       -0.0326984375     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000199072
                  INT       -0.0000199072     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000539
                  INT       -0.0000000539     RAT   0.9999999989
 IT   6  charge   DNS       -0.0482352038
                  INT       -0.0482352038     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001018427
                  INT       -0.0001018427     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000033599
                  INT        0.0000033599     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396095551
                  INT       -0.0396095551     RAT   1.0000000000
 IT   7  spin     DNS        0.0000513817
                  INT        0.0000513817     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000094575
                  INT       -0.0000094575     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221138199
                  INT       -0.0221138199     RAT   1.0000000000
 IT   8  spin     DNS        0.0007832238
                  INT        0.0007832238     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000385244
                  INT       -0.0000385244     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991075
 <SCF>:     TOTDOSEF    31.3325272949  TOTDOSEFX   31.3325272949

 <CHRDNS>:  TOTNOS       8.9999991075  DQ          -0.0000008925
 <CHRDNS>:  TOTDOS      31.3325272949  TOTDOSX     31.3325272949


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000089 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69873730


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.24 s      0.00
  p    1.6245   1.5356    0.0015  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0032   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0056   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0001   0.00000  0.00000    -0.28 s      0.11
  p    2.7371   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0803  -0.0011   0.00368 -0.00005    -0.01 cor    0.11
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2931   3.8983   -0.0824  -0.0011   0.00366 -0.00005    -0.29 v+c   -0.18
 E_band         2.21300429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.74 s      0.76
  p    2.5586   0.7313   -0.0016  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0474  -0.0072   0.00123  0.00011     0.05 cor    0.76
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0483  -0.0074   0.00123  0.00011    -0.69 v+c    0.07
 E_band         2.86275448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.17 s      1.51
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0351  -0.0148  -0.00393  0.00013     0.11 cor    1.50
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0348  -0.0152  -0.00393  0.00013    -1.06 v+c    0.45
 E_band         3.49914706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.5604   1.5397    0.0018  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00017 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0006  -0.0003   0.00015  0.00000     0.20 v+c    0.20
 E_band         1.26768343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0007  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0012  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0336  -0.0002  -0.00145  0.00002     0.01 cor    0.02
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0351  -0.0005  -0.00147  0.00002    -0.05 v+c   -0.03
 E_band         2.16561910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0007   0.0000  -0.00000 -0.00000     0.21 s     -0.34
  p    2.1073   0.7788    0.0013  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0583   0.0033  -0.00165 -0.00008    -0.03 cor   -0.34
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0600   0.0031  -0.00167 -0.00008     0.18 v+c   -0.16
 E_band         2.80905559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.69 s     -2.90
  p    2.0896   0.8112    0.0008   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0490   0.0286   0.01007 -0.00038    -0.27 cor   -2.88
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1041    0.0502   0.0291   0.01005 -0.00038     1.42 v+c   -1.46
 E_band         3.45957446 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608211 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680016739541     
 <SCF>:   QEL    21.898327116461431     
 <SCF>:   QEL    22.991720049871329     
 <SCF>:   QEL    24.070928062516426     
 <SCF>:   QEL    13.009002719897509     
 <SCF>:   QEL    21.932545669674070     
 <SCF>:   QEL    23.023730801721992     
 <SCF>:   QEL    24.104145640234968     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.6803D-05     B =  1.4350D-05
     rms-error for type  2:  V =  2.2683D-05     B =  1.7498D-05
     rms-error for type  3:  V =  9.8691D-06     B =  1.1645D-04
     rms-error for type  4:  V =  3.7651D-06     B =  4.4140D-05
     rms-error for type  5:  V =  1.4943D-05     B =  7.0649D-06
     rms-error for type  6:  V =  2.8104D-05     B =  1.7845D-05
     rms-error for type  7:  V =  2.4370D-05     B =  5.0147D-05
     rms-error for type  8:  V =  7.2138D-05     B =  4.9209D-05
     iter.  85     average:  V =  7.2138D-05     B =  1.1645D-04

     execution time for last iteration        11.936 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  85 ERR 0.721E-04 0.116E-03 EF  0.69874  0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389302     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625066     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135839     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691670
          Ti     2  22   2  p  3/2     -31.268671     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033532     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094964
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501117     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470261
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930305      -345271.883    -0.997
   1   1s1/2  1/2  -1   2    -109.38930040       345271.884     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230388       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230097        23338.526     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96307658        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307545        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539998        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307432         1181.302     0.333
   1   2p1/2  1/2   1   2      -3.99540111         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307318         3544.220     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    -355.62506621     -1761355.321    -0.992
   2   1s1/2  1/2  -1   1    -355.62506586      1761355.322     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585191      -154129.652    -0.999
   2   2s1/2  1/2  -1   2     -38.13582688       154129.787     0.999
                                                      0.135    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868092       -25846.387    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867430        -8615.805    -0.333
   2   2p1/2 -1/2   1   5     -31.69166719       -45067.653     0.332
   2   2p3/2  1/2  -2   3     -31.26866768         8615.127     0.333
   2   2p1/2  1/2   1   2     -31.69167368        45068.307    -0.332
   2   2p3/2  3/2  -2   2     -31.26866106        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278493       -21224.915    -1.000
   2   3s1/2  1/2  -1   3      -3.37271297        21224.885     1.000
                                                     -0.030     0.000

   2   3p3/2 -3/2  -2  14      -1.64063858        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061505         -990.298    -0.332
   2   3p1/2 -1/2   1   5      -1.68870538        -5187.348     0.332
   2   3p3/2  1/2  -2   3      -1.64059154          987.855     0.335
   2   3p1/2  1/2   1   3      -1.68872894         5189.798    -0.334
   2   3p3/2  3/2  -2   3      -1.64056805         2967.218     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.107
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000045

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353199     -2023733.318    -0.991
   3   1s1/2  1/2  -1   1    -392.03353109      2023733.343     0.991
                                                      0.025    -0.000

   3   2s1/2 -1/2  -1   7     -42.98902392      -180157.426    -0.998
   3   2s1/2  1/2  -1   3     -42.98883372       180158.474     0.998
                                                      1.048    -0.000

   3   2p3/2 -3/2  -2   9     -35.59306241       -30276.003    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301251       -10094.465    -0.332
   3   2p1/2 -1/2   1   5     -36.11325523       -53011.122     0.332
   3   2p3/2  1/2  -2   3     -35.59296261        10089.598     0.333
   3   2p1/2  1/2   1   3     -36.11330409        53015.809    -0.332
   3   2p3/2  3/2  -2   2     -35.59291272        30276.180     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93571584       -25390.443    -1.000
   3   3s1/2  1/2  -1   3      -3.93522190        25390.110     1.000
                                                     -0.333     0.000

   3   3p3/2 -3/2  -2  14      -2.01801342        -3599.819    -1.000
   3   3p3/2 -1/2  -2   4      -2.01785157        -1207.971    -0.326
   3   3p1/2 -1/2   1   5      -2.07913284        -6314.972     0.326
   3   3p3/2  1/2  -2   3      -2.01769056         1192.064     0.340
   3   3p1/2  1/2   1   3      -2.07929434         6330.956    -0.340
   3   3p3/2  3/2  -2   3      -2.01753039         3599.740     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.736
                                      (S)             0.740
  *********************************************************


          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    -430.20576976     -2312159.674    -0.990
   4   1s1/2  1/2  -1   2    -430.20576634      2312159.749     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.05126851      -209107.926    -0.998
   4   2s1/2  1/2  -1   3     -48.05081728       209110.433     0.998
                                                      2.507    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585351       -35186.333    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573551       -11734.345    -0.332
   4   2p1/2 -1/2   1   5     -40.73921192       -61877.836     0.331
   4   2p3/2  1/2  -2   3     -40.10561755        11723.360     0.333
   4   2p1/2  1/2   1   3     -40.73932728        61888.391    -0.332
   4   2p3/2  3/2  -2   3     -40.10549964        35186.756     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103110       -29941.365    -1.000
   4   3s1/2  1/2  -1   3      -4.48997100        29940.280     1.000
                                                     -1.084     0.000

   4   3p3/2 -3/2  -2  14      -2.38396328        -4284.793    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361667        -1444.738    -0.321
   4   3p1/2 -1/2   1   5      -2.45999234        -7546.125     0.321
   4   3p3/2  1/2  -2   3      -2.38327318         1412.345     0.345
   4   3p1/2  1/2   1   3      -2.46033739         7578.762    -0.345
   4   3p3/2  3/2  -2   3      -2.38293275         4284.548     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.491
                                      (S)             1.498
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000121

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873668      -345274.867    -0.997
   5   1s1/2  1/2  -1   2    -109.40873793       345274.869     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666518       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666609        23349.225     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758254        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758286        -1182.231    -0.333
   5   2p1/2 -1/2   1   6      -4.00993396        -6010.085     0.333
   5   2p3/2  1/2  -2   2      -3.97758318         1182.289     0.333
   5   2p1/2  1/2   1   3      -4.00993363         6010.026    -0.333
   5   2p3/2  3/2  -2   2      -3.97758350         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568512     -1761353.913    -0.992
   6   1s1/2  1/2  -1   2    -355.64568350      1761353.920     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818788      -154128.836    -0.999
   6   2s1/2  1/2  -1   2     -38.15818692       154128.833     0.999
                                                     -0.003     0.000

   6   2p3/2 -3/2  -2  10     -31.29083878       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083830        -8615.339    -0.333
   6   2p1/2 -1/2   1   5     -31.71382815       -45067.140     0.332
   6   2p3/2  1/2  -2   6     -31.29083782         8615.289     0.333
   6   2p1/2  1/2   1   2     -31.71382864        45067.190    -0.332
   6   2p3/2  3/2  -2   2     -31.29083734        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989327       -21253.731    -1.000
   6   3s1/2  1/2  -1   3      -3.38988876        21253.745     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625111        -2973.867    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624920         -991.389    -0.333
   6   3p1/2 -1/2   1   5      -1.70449669        -5199.814     0.333
   6   3p3/2  1/2  -2   3      -1.65624730          991.192     0.333
   6   3p1/2  1/2   1   2      -1.70449856         5200.005    -0.333
   6   3p3/2  3/2  -2   3      -1.65624540         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000025

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314881     -2023733.561    -0.991
   7   1s1/2  1/2  -1   2    -392.05314784      2023733.554     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00900567      -180158.297    -0.998
   7   2s1/2  1/2  -1   3     -43.00909452       180157.800     0.998
                                                     -0.496     0.000

   7   2p3/2 -3/2  -2   9     -35.61301053       -30276.025    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303365       -10090.867    -0.333
   7   2p1/2 -1/2   1   5     -36.13334616       -53014.348     0.332
   7   2p3/2  1/2  -2   3     -35.61305677        10093.122     0.333
   7   2p1/2  1/2   1   3     -36.13332353        53012.179    -0.332
   7   2p3/2  3/2  -2   2     -35.61307990        30275.941     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95203949       -25412.022    -1.000
   7   3s1/2  1/2  -1   3      -3.95226816        25412.192     1.000
                                                      0.170    -0.000

   7   3p3/2 -3/2  -2  14      -2.03330320        -3605.073    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337725        -1198.051    -0.336
   7   3p1/2 -1/2   1   5      -2.09500185        -6335.761     0.336
   7   3p3/2  1/2  -2   3      -2.03345149         1205.383     0.330
   7   3p1/2  1/2   1   3      -2.09492736         6328.388    -0.330
   7   3p3/2  3/2  -2   3      -2.03352590         3605.115     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.331
                                      (S)            -0.333
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850298     -2312162.044    -0.990
   8   1s1/2  1/2  -1   2    -430.21850716      2312161.903     0.990
                                                     -0.141     0.000

   8   2s1/2 -1/2  -1   7     -48.06259323      -209112.658    -0.998
   8   2s1/2  1/2  -1   3     -48.06346541       209107.801     0.998
                                                     -4.857     0.000

   8   2p3/2 -3/2  -2   9     -40.11737405       -35187.216    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760161       -11718.350    -0.334
   8   2p1/2 -1/2   1   5     -40.75142558       -61893.748     0.333
   8   2p3/2  1/2  -2   3     -40.11782933        11739.554     0.332
   8   2p1/2  1/2   1   3     -40.75120290        61873.375    -0.331
   8   2p3/2  3/2  -2   3     -40.11805721        35186.396     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50009454       -29951.242    -1.000
   8   3s1/2  1/2  -1   3      -4.50213989        29953.356     1.000
                                                      2.114    -0.000

   8   3p3/2 -3/2  -2  14      -2.39248714        -4287.488    -1.000
   8   3p3/2 -1/2  -2   4      -2.39313828        -1399.186    -0.356
   8   3p1/2 -1/2   1   5      -2.47060556        -7598.222     0.356
   8   3p3/2  1/2  -2   4      -2.39380061         1461.663     0.310
   8   3p1/2  1/2   1   4      -2.46994018         7535.267    -0.310
   8   3p3/2  3/2  -2   3      -2.39447472         4287.966     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.872
                                      (S)            -2.884
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000197


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321208911
                  INT       -0.0321208911     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000191729
                  INT       -0.0000191729     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004711
                  INT        0.0000004711     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280289440
                  INT       -0.0280289440     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000333103
                  INT       -0.0000333103     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000123147
                  INT       -0.0000123147     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043632
                  INT       -0.0032043632     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004305309
                  INT       -0.0004305309     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000097986
                  INT        0.0000097986     RAT   1.0000000000
 IT   4  charge   DNS        0.0133018381
                  INT        0.0133018381     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005250737
                  INT       -0.0005250737     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004475
                  INT       -0.0000004475     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326984352
                  INT       -0.0326984352     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000197747
                  INT       -0.0000197747     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000487
                  INT       -0.0000000487     RAT   0.9999999992
 IT   6  charge   DNS       -0.0482352220
                  INT       -0.0482352220     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001010193
                  INT       -0.0001010193     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000032967
                  INT        0.0000032967     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396095600
                  INT       -0.0396095600     RAT   1.0000000000
 IT   7  spin     DNS        0.0000498406
                  INT        0.0000498406     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000093651
                  INT       -0.0000093651     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221137617
                  INT       -0.0221137617     RAT   1.0000000000
 IT   8  spin     DNS        0.0007784054
                  INT        0.0007784054     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000383332
                  INT       -0.0000383332     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999946442
 <SCF>:     TOTDOSEF    31.3325658107  TOTDOSEFX   31.3325658107

 <CHRDNS>:  TOTNOS       8.9999946442  DQ          -0.0000053558
 <CHRDNS>:  TOTDOS      31.3325658107  TOTDOSX     31.3325658107


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000536 els.
 E_F CORRECTION      0.00000017
 NEW FERMI ENERGY    0.69873747


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.24 s      0.00
  p    1.6245   1.5356    0.0015  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0032   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0055   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614415 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0001   0.00000  0.00000    -0.28 s      0.11
  p    2.7371   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0796  -0.0011   0.00365 -0.00005    -0.01 cor    0.11
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2931   3.8983   -0.0818  -0.0011   0.00364 -0.00005    -0.29 v+c   -0.19
 E_band         2.21300458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.72 s      0.74
  p    2.5586   0.7313   -0.0016  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0473  -0.0071   0.00126  0.00011     0.05 cor    0.74
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0482  -0.0073   0.00126  0.00010    -0.67 v+c    0.06
 E_band         2.86275455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.16 s      1.50
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0349  -0.0146  -0.00389  0.00013     0.11 cor    1.49
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0346  -0.0150  -0.00389  0.00013    -1.05 v+c    0.44
 E_band         3.49914808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.5604   1.5397    0.0018  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00016 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0006  -0.0003   0.00015  0.00000     0.19 v+c    0.20
 E_band         1.26768387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0007  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0011  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0332  -0.0002  -0.00144  0.00002     0.01 cor    0.02
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2744   3.9325    0.0347  -0.0005  -0.00146  0.00002    -0.05 v+c   -0.03
 E_band         2.16561908 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0007   0.0000  -0.00000 -0.00000     0.21 s     -0.33
  p    2.1073   0.7788    0.0012  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0576   0.0032  -0.00164 -0.00007    -0.03 cor   -0.33
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0592   0.0030  -0.00166 -0.00007     0.18 v+c   -0.15
 E_band         2.80905546 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.69 s     -2.88
  p    2.0896   0.8112    0.0008   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0484   0.0285   0.01003 -0.00038    -0.26 cor   -2.87
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1041    0.0496   0.0290   0.01001 -0.00038     1.42 v+c   -1.45
 E_band         3.45957680 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3326   9.0000             0.0017           -0.00005
 E_band         4.88608318 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680436659971     
 <SCF>:   QEL    21.898326464450204     
 <SCF>:   QEL    22.991719058207646     
 <SCF>:   QEL    24.070928536708937     
 <SCF>:   QEL    13.009002792766690     
 <SCF>:   QEL    21.932544482942081     
 <SCF>:   QEL    23.023729258720103     
 <SCF>:   QEL    24.104149403664341     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  9.9323D-06     B =  1.1727D-05
     rms-error for type  2:  V =  8.5980D-06     B =  1.3436D-05
     rms-error for type  3:  V =  5.2971D-06     B =  1.0446D-04
     rms-error for type  4:  V =  7.1908D-06     B =  4.5035D-05
     rms-error for type  5:  V =  1.0315D-05     B =  7.7672D-06
     rms-error for type  6:  V =  8.8661D-06     B =  1.2808D-05
     rms-error for type  7:  V =  4.3793D-06     B =  4.5892D-05
     rms-error for type  8:  V =  1.7069D-05     B =  5.0464D-05
     iter.  86     average:  V =  1.7069D-05     B =  1.0446D-04

     execution time for last iteration        11.935 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  86 ERR 0.171E-04 0.104E-03 EF  0.69874  0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592987     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094964
          V      7  23   3  p  3/2      -2.033414     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218504     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063028     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751313
          Cr     8  24   2  p  3/2     -40.117714     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501117     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470261
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930189      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38929924       345271.882     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230360       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230068        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307636        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307522        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539975        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307408         1181.302     0.333
   1   2p1/2  1/2   1   2      -3.99540088         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307295         3544.220     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    -355.62506911     -1761355.323    -0.992
   2   1s1/2  1/2  -1   1    -355.62506872      1761355.325     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585262      -154129.656    -0.999
   2   2s1/2  1/2  -1   2     -38.13582824       154129.788     0.999
                                                      0.132    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868190       -25846.388    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867545        -8615.797    -0.333
   2   2p1/2 -1/2   1   5     -31.69166851       -45067.662     0.332
   2   2p3/2  1/2  -2   3     -31.26866899         8615.136     0.333
   2   2p1/2  1/2   1   2     -31.69167484        45068.300    -0.332
   2   2p3/2  3/2  -2   2     -31.26866253        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278404       -21224.917    -1.000
   2   3s1/2  1/2  -1   3      -3.37271400        21224.888     1.000
                                                     -0.029     0.000

   2   3p3/2 -3/2  -2  14      -1.64063768        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061477         -990.265    -0.332
   2   3p1/2 -1/2   1   5      -1.68870573        -5187.381     0.332
   2   3p3/2  1/2  -2   3      -1.64059189          987.888     0.335
   2   3p1/2  1/2   1   3      -1.68872867         5189.766    -0.334
   2   3p3/2  3/2  -2   3      -1.64056902         2967.218     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000044

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353322     -2023733.320    -0.991
   3   1s1/2  1/2  -1   1    -392.03353229      2023733.344     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.98902091      -180157.443    -0.998
   3   2s1/2  1/2  -1   3     -42.98883622       180158.460     0.998
                                                      1.017    -0.000

   3   2p3/2 -3/2  -2   9     -35.59306014       -30276.006    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301167       -10094.394    -0.332
   3   2p1/2 -1/2   1   5     -36.11325583       -53011.191     0.332
   3   2p3/2  1/2  -2   3     -35.59296322        10089.669     0.333
   3   2p1/2  1/2   1   3     -36.11330328        53015.742    -0.332
   3   2p3/2  3/2  -2   2     -35.59291477        30276.178     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93570853       -25390.437    -1.000
   3   3s1/2  1/2  -1   3      -3.93522892        25390.114     1.000
                                                     -0.323     0.000

   3   3p3/2 -3/2  -2  14      -2.01800632        -3599.817    -1.000
   3   3p3/2 -1/2  -2   4      -2.01784917        -1207.736    -0.326
   3   3p1/2 -1/2   1   5      -2.07913501        -6315.208     0.326
   3   3p3/2  1/2  -2   3      -2.01769282         1192.289     0.340
   3   3p1/2  1/2   1   3      -2.07929184         6330.730    -0.340
   3   3p3/2  3/2  -2   3      -2.01753726         3599.741     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.715
                                      (S)             0.719
  *********************************************************


          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    -430.20577019     -2312159.677    -0.990
   4   1s1/2  1/2  -1   2    -430.20576682      2312159.752     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.05126558      -209107.938    -0.998
   4   2s1/2  1/2  -1   3     -48.05081840       209110.423     0.998
                                                      2.485    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585110       -35186.335    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573416       -11734.295    -0.332
   4   2p1/2 -1/2   1   5     -40.73921163       -61877.885     0.331
   4   2p3/2  1/2  -2   3     -40.10561726        11723.410     0.333
   4   2p1/2  1/2   1   3     -40.73932595        61888.344    -0.332
   4   2p3/2  3/2  -2   3     -40.10550041        35186.755     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49102612       -29941.359    -1.000
   4   3s1/2  1/2  -1   3      -4.48997543        29940.285     1.000
                                                     -1.074     0.000

   4   3p3/2 -3/2  -2  14      -2.38395847        -4284.791    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361495        -1444.589    -0.321
   4   3p1/2 -1/2   1   5      -2.45999355        -7546.275     0.321
   4   3p3/2  1/2  -2   3      -2.38327450         1412.483     0.345
   4   3p1/2  1/2   1   3      -2.46033555         7578.623    -0.345
   4   3p3/2  3/2  -2   3      -2.38293705         4284.549     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.479
                                      (S)             1.485
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000120

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873449      -345274.864    -0.997
   5   1s1/2  1/2  -1   2    -109.40873571       345274.866     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666441       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666529        23349.225     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758180        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758211        -1182.232    -0.333
   5   2p1/2 -1/2   1   6      -4.00993319        -6010.084     0.333
   5   2p3/2  1/2  -2   2      -3.97758242         1182.288     0.333
   5   2p1/2  1/2   1   3      -4.00993288         6010.027    -0.333
   5   2p3/2  3/2  -2   2      -3.97758272         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568420     -1761353.912    -0.992
   6   1s1/2  1/2  -1   2    -355.64568261      1761353.919     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818774      -154128.833    -0.999
   6   2s1/2  1/2  -1   2     -38.15818616       154128.834     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083851       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083787        -8615.347    -0.333
   6   2p1/2 -1/2   1   5     -31.71382756       -45067.132     0.332
   6   2p3/2  1/2  -2   6     -31.29083723         8615.281     0.333
   6   2p1/2  1/2   1   2     -31.71382820        45067.198    -0.332
   6   2p3/2  3/2  -2   2     -31.29083659        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989409       -21253.732    -1.000
   6   3s1/2  1/2  -1   3      -3.38988776        21253.746     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625189        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624939         -991.420    -0.333
   6   3p1/2 -1/2   1   5      -1.70449628        -5199.783     0.333
   6   3p3/2  1/2  -2   3      -1.65624689          991.161     0.333
   6   3p1/2  1/2   1   3      -1.70449875         5200.036    -0.333
   6   3p3/2  3/2  -2   3      -1.65624439         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000026

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314754     -2023733.560    -0.991
   7   1s1/2  1/2  -1   2    -392.05314658      2023733.554     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00900598      -180158.288    -0.998
   7   2s1/2  1/2  -1   3     -43.00909226       180157.806     0.998
                                                     -0.482     0.000

   7   2p3/2 -3/2  -2   9     -35.61301051       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303296       -10090.900    -0.333
   7   2p1/2 -1/2   1   5     -36.13334479       -53014.316     0.332
   7   2p3/2  1/2  -2   3     -35.61305541        10093.089     0.333
   7   2p1/2  1/2   1   3     -36.13332282        53012.210    -0.332
   7   2p3/2  3/2  -2   2     -35.61307786        30275.942     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95204270       -25412.024    -1.000
   7   3s1/2  1/2  -1   3      -3.95226474        25412.189     1.000
                                                      0.165    -0.000

   7   3p3/2 -3/2  -2  14      -2.03330633        -3605.074    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337824        -1198.157    -0.336
   7   3p1/2 -1/2   1   5      -2.09500065        -6335.655     0.336
   7   3p3/2  1/2  -2   3      -2.03345031         1205.276     0.330
   7   3p1/2  1/2   1   3      -2.09492832         6328.496    -0.330
   7   3p3/2  3/2  -2   3      -2.03352255         3605.114     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.322
                                      (S)            -0.323
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850214     -2312162.046    -0.990
   8   1s1/2  1/2  -1   2    -430.21850634      2312161.905     0.990
                                                     -0.141     0.000

   8   2s1/2 -1/2  -1   7     -48.06259354      -209112.647    -0.998
   8   2s1/2  1/2  -1   3     -48.06346208       209107.810     0.998
                                                     -4.836     0.000

   8   2p3/2 -3/2  -2   9     -40.11737397       -35187.214    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760059       -11718.394    -0.334
   8   2p1/2 -1/2   1   5     -40.75142362       -61893.705     0.333
   8   2p3/2  1/2  -2   3     -40.11782736        11739.510     0.332
   8   2p1/2  1/2   1   3     -40.75120187        61873.418    -0.331
   8   2p3/2  3/2  -2   3     -40.11805429        35186.397     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50009859       -29951.244    -1.000
   8   3s1/2  1/2  -1   3      -4.50213529        29953.350     1.000
                                                      2.106    -0.000

   8   3p3/2 -3/2  -2  14      -2.39249112        -4287.488    -1.000
   8   3p3/2 -1/2  -2   4      -2.39313955        -1399.309    -0.356
   8   3p1/2 -1/2   1   5      -2.47060381        -7598.098     0.356
   8   3p3/2  1/2  -2   4      -2.39379908         1461.521     0.310
   8   3p1/2  1/2   1   4      -2.46994125         7535.409    -0.310
   8   3p3/2  3/2  -2   3      -2.39447028         4287.965     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.859
                                      (S)            -2.872
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000196


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209110
                  INT       -0.0321209110     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000190312
                  INT       -0.0000190312     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004681
                  INT        0.0000004681     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280289065
                  INT       -0.0280289065     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000334957
                  INT       -0.0000334957     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000122570
                  INT       -0.0000122570     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043794
                  INT       -0.0032043794     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004254582
                  INT       -0.0004254582     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000095909
                  INT        0.0000095909     RAT   1.0000000000
 IT   4  charge   DNS        0.0133017671
                  INT        0.0133017671     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005209431
                  INT       -0.0005209431     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004884
                  INT       -0.0000004884     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984447
                  INT       -0.0326984447     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000196382
                  INT       -0.0000196382     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000435
                  INT       -0.0000000435     RAT   1.0000000008
 IT   6  charge   DNS       -0.0482352445
                  INT       -0.0482352445     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001001722
                  INT       -0.0001001722     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000032321
                  INT        0.0000032321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396095830
                  INT       -0.0396095830     RAT   1.0000000000
 IT   7  spin     DNS        0.0000482653
                  INT        0.0000482653     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000092699
                  INT       -0.0000092699     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221137955
                  INT       -0.0221137955     RAT   1.0000000000
 IT   8  spin     DNS        0.0007734054
                  INT        0.0007734054     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000381338
                  INT       -0.0000381338     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999960891
 <SCF>:     TOTDOSEF    31.3325457608  TOTDOSEFX   31.3325457608

 <CHRDNS>:  TOTNOS       8.9999960891  DQ          -0.0000039109
 <CHRDNS>:  TOTDOS      31.3325457608  TOTDOSX     31.3325457608


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000391 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.69873760


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.23 s      0.00
  p    1.6245   1.5356    0.0014  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0032   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0055   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0001   0.00000  0.00000    -0.28 s      0.10
  p    2.7371   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0790  -0.0011   0.00362 -0.00005    -0.01 cor    0.10
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2931   3.8983   -0.0811  -0.0011   0.00361 -0.00005    -0.29 v+c   -0.19
 E_band         2.21300470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.71 s      0.72
  p    2.5586   0.7313   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0472  -0.0069   0.00129  0.00010     0.05 cor    0.72
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0481  -0.0071   0.00129  0.00010    -0.66 v+c    0.05
 E_band         2.86275530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.15 s      1.49
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0348  -0.0145  -0.00385  0.00013     0.11 cor    1.48
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0344  -0.0149  -0.00385  0.00013    -1.04 v+c    0.43
 E_band         3.49914730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.5604   1.5397    0.0017  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00016 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0005  -0.0003   0.00014  0.00000     0.19 v+c    0.19
 E_band         1.26768413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0011  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0327  -0.0002  -0.00143  0.00002     0.01 cor    0.02
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2744   3.9325    0.0342  -0.0005  -0.00145  0.00002    -0.05 v+c   -0.03
 E_band         2.16561912 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.20 s     -0.32
  p    2.1073   0.7788    0.0012  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0568   0.0031  -0.00163 -0.00007    -0.03 cor   -0.32
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0584   0.0030  -0.00165 -0.00007     0.17 v+c   -0.15
 E_band         2.80905621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.68 s     -2.87
  p    2.0896   0.8112    0.0008   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0477   0.0284   0.00999 -0.00038    -0.26 cor   -2.86
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1042    0.0489   0.0289   0.00997 -0.00038     1.41 v+c   -1.45
 E_band         3.45957886 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608402 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680631462954     
 <SCF>:   QEL    21.898325794124542     
 <SCF>:   QEL    22.991719621337438     
 <SCF>:   QEL    24.070926093127404     
 <SCF>:   QEL    13.009002579111382     
 <SCF>:   QEL    21.932543646289602     
 <SCF>:   QEL    23.023729516955488     
 <SCF>:   QEL    24.104152804937630     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  8.6852D-06     B =  9.1702D-06
     rms-error for type  2:  V =  1.8368D-06     B =  9.4922D-06
     rms-error for type  3:  V =  7.1960D-06     B =  9.2371D-05
     rms-error for type  4:  V =  1.7683D-05     B =  4.6014D-05
     rms-error for type  5:  V =  6.0322D-06     B =  8.4324D-06
     rms-error for type  6:  V =  1.2678D-05     B =  8.7331D-06
     rms-error for type  7:  V =  4.4414D-06     B =  4.1602D-05
     rms-error for type  8:  V =  2.6928D-05     B =  5.1791D-05
     iter.  87     average:  V =  2.6928D-05     B =  9.2371D-05

     execution time for last iteration        11.936 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  87 ERR 0.269E-04 0.924E-04 EF  0.69874  0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094964
          V      7  23   3  p  3/2      -2.033414     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218504     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063028     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751313
          Cr     8  24   2  p  3/2     -40.117714     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501117     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470261
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930174      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38929909       345271.882     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230354       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230063        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307630        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307516        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539969        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307403         1181.302     0.333
   1   2p1/2  1/2   1   2      -3.99540083         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307289         3544.220     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    -355.62506923     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506884      1761355.325     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585262      -154129.657    -0.999
   2   2s1/2  1/2  -1   2     -38.13582831       154129.788     0.999
                                                      0.131    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868191       -25846.388    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867548        -8615.796    -0.333
   2   2p1/2 -1/2   1   5     -31.69166856       -45067.663     0.332
   2   2p3/2  1/2  -2   3     -31.26866904         8615.137     0.333
   2   2p1/2  1/2   1   2     -31.69167487        45068.299    -0.332
   2   2p3/2  3/2  -2   2     -31.26866260        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278395       -21224.917    -1.000
   2   3s1/2  1/2  -1   3      -3.37271413        21224.888     1.000
                                                     -0.029     0.000

   2   3p3/2 -3/2  -2  14      -1.64063759        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061476         -990.262    -0.332
   2   3p1/2 -1/2   1   5      -1.68870579        -5187.385     0.332
   2   3p3/2  1/2  -2   3      -1.64059194          987.892     0.334
   2   3p1/2  1/2   1   3      -1.68872865         5189.763    -0.334
   2   3p3/2  3/2  -2   3      -1.64056915         2967.218     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000044

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353336     -2023733.320    -0.991
   3   1s1/2  1/2  -1   1    -392.03353243      2023733.345     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.98902055      -180157.445    -0.998
   3   2s1/2  1/2  -1   3     -42.98883665       180158.458     0.998
                                                      1.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59305988       -30276.006    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301162       -10094.384    -0.332
   3   2p1/2 -1/2   1   5     -36.11325598       -53011.200     0.332
   3   2p3/2  1/2  -2   3     -35.59296337        10089.679     0.333
   3   2p1/2  1/2   1   3     -36.11330323        53015.732    -0.332
   3   2p3/2  3/2  -2   2     -35.59291513        30276.178     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93570752       -25390.436    -1.000
   3   3s1/2  1/2  -1   3      -3.93522997        25390.115     1.000
                                                     -0.321     0.000

   3   3p3/2 -3/2  -2  14      -2.01800533        -3599.817    -1.000
   3   3p3/2 -1/2  -2   4      -2.01784886        -1207.702    -0.326
   3   3p1/2 -1/2   1   5      -2.07913536        -6315.242     0.326
   3   3p3/2  1/2  -2   3      -2.01769318         1192.321     0.340
   3   3p1/2  1/2   1   3      -2.07929151         6330.697    -0.340
   3   3p3/2  3/2  -2   3      -2.01753829         3599.741     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:  0.00000136

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577042     -2312159.678    -0.990
   4   1s1/2  1/2  -1   2    -430.20576706      2312159.752     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.05126536      -209107.940    -0.998
   4   2s1/2  1/2  -1   3     -48.05081885       209110.421     0.998
                                                      2.481    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585096       -35186.335    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573420       -11734.287    -0.332
   4   2p1/2 -1/2   1   5     -40.73921184       -61877.892     0.331
   4   2p3/2  1/2  -2   3     -40.10561748        11723.418     0.333
   4   2p1/2  1/2   1   3     -40.73932599        61888.336    -0.332
   4   2p3/2  3/2  -2   3     -40.10550080        35186.754     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49102543       -29941.358    -1.000
   4   3s1/2  1/2  -1   3      -4.48997631        29940.286     1.000
                                                     -1.072     0.000

   4   3p3/2 -3/2  -2  14      -2.38395781        -4284.791    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361480        -1444.564    -0.321
   4   3p1/2 -1/2   1   5      -2.45999389        -7546.300     0.321
   4   3p3/2  1/2  -2   3      -2.38327486         1412.506     0.345
   4   3p1/2  1/2   1   3      -2.46033538         7578.600    -0.345
   4   3p3/2  3/2  -2   3      -2.38293790         4284.549     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.477
                                      (S)             1.483
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000120

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873435      -345274.864    -0.997
   5   1s1/2  1/2  -1   2    -109.40873556       345274.866     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666437       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666524        23349.225     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758176        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758207        -1182.232    -0.333
   5   2p1/2 -1/2   1   6      -4.00993315        -6010.084     0.333
   5   2p3/2  1/2  -2   2      -3.97758237         1182.288     0.333
   5   2p1/2  1/2   1   3      -4.00993284         6010.027    -0.333
   5   2p3/2  3/2  -2   2      -3.97758268         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568421     -1761353.912    -0.992
   6   1s1/2  1/2  -1   2    -355.64568263      1761353.919     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818782      -154128.833    -0.999
   6   2s1/2  1/2  -1   2     -38.15818617       154128.834     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083858       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083792        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71382759       -45067.131     0.332
   6   2p3/2  1/2  -2   6     -31.29083726         8615.280     0.333
   6   2p1/2  1/2   1   2     -31.71382825        45067.199    -0.332
   6   2p3/2  3/2  -2   2     -31.29083661        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989426       -21253.732    -1.000
   6   3s1/2  1/2  -1   3      -3.38988772        21253.746     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625205        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624949         -991.423    -0.333
   6   3p1/2 -1/2   1   5      -1.70449631        -5199.779     0.333
   6   3p3/2  1/2  -2   3      -1.65624692          991.157     0.333
   6   3p1/2  1/2   1   3      -1.70449885         5200.040    -0.333
   6   3p3/2  3/2  -2   3      -1.65624435         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000026

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314750     -2023733.560    -0.991
   7   1s1/2  1/2  -1   2    -392.05314655      2023733.554     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00900614      -180158.287    -0.998
   7   2s1/2  1/2  -1   3     -43.00909202       180157.807     0.998
                                                     -0.480     0.000

   7   2p3/2 -3/2  -2   9     -35.61301062       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303297       -10090.905    -0.333
   7   2p1/2 -1/2   1   5     -36.13334471       -53014.312     0.332
   7   2p3/2  1/2  -2   3     -35.61305532        10093.084     0.333
   7   2p1/2  1/2   1   3     -36.13332284        53012.215    -0.332
   7   2p3/2  3/2  -2   2     -35.61307767        30275.942     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95204322       -25412.025    -1.000
   7   3s1/2  1/2  -1   3      -3.95226424        25412.189     1.000
                                                      0.164    -0.000

   7   3p3/2 -3/2  -2  14      -2.03330683        -3605.074    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337841        -1198.173    -0.336
   7   3p1/2 -1/2   1   5      -2.09500049        -6335.638     0.336
   7   3p3/2  1/2  -2   3      -2.03345015         1205.259     0.330
   7   3p1/2  1/2   1   3      -2.09492849         6328.513    -0.330
   7   3p3/2  3/2  -2   3      -2.03352207         3605.114     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.320
                                      (S)            -0.322
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850234     -2312162.046    -0.990
   8   1s1/2  1/2  -1   2    -430.21850654      2312161.905     0.990
                                                     -0.141     0.000

   8   2s1/2 -1/2  -1   7     -48.06259399      -209112.645    -0.998
   8   2s1/2  1/2  -1   3     -48.06346185       209107.812     0.998
                                                     -4.832     0.000

   8   2p3/2 -3/2  -2   9     -40.11737435       -35187.214    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760079       -11718.402    -0.334
   8   2p1/2 -1/2   1   5     -40.75142365       -61893.698     0.333
   8   2p3/2  1/2  -2   3     -40.11782739        11739.502     0.332
   8   2p1/2  1/2   1   3     -40.75120207        61873.426    -0.331
   8   2p3/2  3/2  -2   3     -40.11805414        35186.398     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50009944       -29951.245    -1.000
   8   3s1/2  1/2  -1   3      -4.50213454        29953.349     1.000
                                                      2.104    -0.000

   8   3p3/2 -3/2  -2  14      -2.39249194        -4287.489    -1.000
   8   3p3/2 -1/2  -2   4      -2.39313988        -1399.331    -0.356
   8   3p1/2 -1/2   1   5      -2.47060358        -7598.075     0.356
   8   3p3/2  1/2  -2   4      -2.39379888         1461.495     0.310
   8   3p1/2  1/2   1   4      -2.46994154         7535.436    -0.310
   8   3p3/2  3/2  -2   3      -2.39446955         4287.965     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.857
                                      (S)            -2.869
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000196


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209367
                  INT       -0.0321209367     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000190087
                  INT       -0.0000190087     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004676
                  INT        0.0000004676     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280287415
                  INT       -0.0280287415     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000335254
                  INT       -0.0000335254     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000122459
                  INT       -0.0000122459     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043159
                  INT       -0.0032043159     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004246704
                  INT       -0.0004246704     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000095602
                  INT        0.0000095602     RAT   1.0000000000
 IT   4  charge   DNS        0.0133017242
                  INT        0.0133017242     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005202601
                  INT       -0.0005202601     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004934
                  INT       -0.0000004934     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326984552
                  INT       -0.0326984552     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000196159
                  INT       -0.0000196159     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000428
                  INT       -0.0000000428     RAT   0.9999999992
 IT   6  charge   DNS       -0.0482352539
                  INT       -0.0482352539     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001000350
                  INT       -0.0001000350     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000032220
                  INT        0.0000032220     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396096560
                  INT       -0.0396096560     RAT   1.0000000000
 IT   7  spin     DNS        0.0000480206
                  INT        0.0000480206     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000092542
                  INT       -0.0000092542     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221139069
                  INT       -0.0221139069     RAT   1.0000000000
 IT   8  spin     DNS        0.0007725521
                  INT        0.0007725521     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000380986
                  INT       -0.0000380986     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007539
 <SCF>:     TOTDOSEF    31.3324946937  TOTDOSEFX   31.3324946937

 <CHRDNS>:  TOTNOS       9.0000007539  DQ           0.0000007539
 <CHRDNS>:  TOTDOS      31.3324946937  TOTDOSX     31.3324946937


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000075 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69873757


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.23 s      0.00
  p    1.6245   1.5356    0.0014  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0032   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0055   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0001   0.00000  0.00000    -0.28 s      0.10
  p    2.7371   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0789  -0.0011   0.00362 -0.00005    -0.01 cor    0.10
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0810  -0.0011   0.00360 -0.00005    -0.29 v+c   -0.19
 E_band         2.21300455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.71 s      0.72
  p    2.5586   0.7313   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0472  -0.0069   0.00129  0.00010     0.05 cor    0.71
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0481  -0.0071   0.00129  0.00010    -0.66 v+c    0.05
 E_band         2.86275503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.15 s      1.48
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0347  -0.0145  -0.00384  0.00013     0.11 cor    1.48
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2206   6.0709    0.0344  -0.0149  -0.00384  0.00013    -1.04 v+c    0.43
 E_band         3.49914793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.19 s      0.00
  p    1.5604   1.5397    0.0017  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00016 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0005  -0.0003   0.00014  0.00000     0.19 v+c    0.19
 E_band         1.26768403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0011  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0327  -0.0002  -0.00143  0.00002     0.01 cor    0.02
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0341  -0.0005  -0.00145  0.00002    -0.05 v+c   -0.03
 E_band         2.16561922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.20 s     -0.32
  p    2.1073   0.7788    0.0012  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0567   0.0031  -0.00163 -0.00007    -0.03 cor   -0.32
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0583   0.0030  -0.00165 -0.00007     0.17 v+c   -0.15
 E_band         2.80905567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.68 s     -2.87
  p    2.0896   0.8112    0.0008   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0477   0.0283   0.00998 -0.00038    -0.26 cor   -2.86
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1042    0.0488   0.0288   0.00996 -0.00038     1.41 v+c   -1.45
 E_band         3.45957862 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608388 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680394652207     
 <SCF>:   QEL    21.898325632382562     
 <SCF>:   QEL    22.991719289615549     
 <SCF>:   QEL    24.070927447545330     
 <SCF>:   QEL    13.009002406012968     
 <SCF>:   QEL    21.932543957986457     
 <SCF>:   QEL    23.023728743488075     
 <SCF>:   QEL    24.104152554640226     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.1427D-06     B =  8.8942D-06
     rms-error for type  2:  V =  4.2598D-06     B =  9.0677D-06
     rms-error for type  3:  V =  2.2479D-06     B =  9.0663D-05
     rms-error for type  4:  V =  3.4188D-06     B =  4.6055D-05
     rms-error for type  5:  V =  5.6761D-06     B =  8.4479D-06
     rms-error for type  6:  V =  6.9129D-06     B =  8.3637D-06
     rms-error for type  7:  V =  1.1908D-05     B =  4.0986D-05
     rms-error for type  8:  V =  2.5641D-05     B =  5.2033D-05
     iter.  88     average:  V =  2.5641D-05     B =  9.0663D-05

     execution time for last iteration        11.931 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  88 ERR 0.256E-04 0.907E-04 EF  0.69874 -0.00000 D  31.332 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094964
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063028     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751313
          Cr     8  24   2  p  3/2     -40.117714     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501117     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470261
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930139      -345271.879    -0.997
   1   1s1/2  1/2  -1   2    -109.38929874       345271.881     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230343       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230052        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307620        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307507        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539959        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307393         1181.302     0.333
   1   2p1/2  1/2   1   2      -3.99540073         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307279         3544.220     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    -355.62506975     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506934      1761355.325     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585269      -154129.658    -0.999
   2   2s1/2  1/2  -1   2     -38.13582859       154129.788     0.999
                                                      0.130    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868205       -25846.388    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867567        -8615.793    -0.333
   2   2p1/2 -1/2   1   5     -31.69166881       -45067.666     0.332
   2   2p3/2  1/2  -2   3     -31.26866928         8615.140     0.333
   2   2p1/2  1/2   1   2     -31.69167507        45068.297    -0.332
   2   2p3/2  3/2  -2   2     -31.26866290        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278371       -21224.917    -1.000
   2   3s1/2  1/2  -1   3      -3.37271450        21224.888     1.000
                                                     -0.029     0.000

   2   3p3/2 -3/2  -2  14      -1.64063735        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061472         -990.251    -0.332
   2   3p1/2 -1/2   1   5      -1.68870595        -5187.396     0.332
   2   3p3/2  1/2  -2   3      -1.64059210          987.902     0.334
   2   3p1/2  1/2   1   3      -1.68872861         5189.752    -0.334
   2   3p3/2  3/2  -2   3      -1.64056951         2967.219     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000043

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353377     -2023733.321    -0.991
   3   1s1/2  1/2  -1   1    -392.03353283      2023733.345     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.98901958      -180157.451    -0.998
   3   2s1/2  1/2  -1   3     -42.98883776       180158.453     0.998
                                                      1.001    -0.000

   3   2p3/2 -3/2  -2   9     -35.59305917       -30276.008    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301145       -10094.358    -0.332
   3   2p1/2 -1/2   1   5     -36.11325635       -53011.226     0.332
   3   2p3/2  1/2  -2   3     -35.59296374        10089.705     0.333
   3   2p1/2  1/2   1   3     -36.11330307        53015.707    -0.332
   3   2p3/2  3/2  -2   2     -35.59291604        30276.177     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93570488       -25390.434    -1.000
   3   3s1/2  1/2  -1   3      -3.93523270        25390.117     1.000
                                                     -0.317     0.000

   3   3p3/2 -3/2  -2  14      -2.01800275        -3599.817    -1.000
   3   3p3/2 -1/2  -2   4      -2.01784804        -1207.614    -0.327
   3   3p1/2 -1/2   1   5      -2.07913626        -6315.331     0.326
   3   3p3/2  1/2  -2   3      -2.01769412         1192.406     0.340
   3   3p1/2  1/2   1   3      -2.07929066         6330.612    -0.340
   3   3p3/2  3/2  -2   3      -2.01754096         3599.742     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.704
                                      (S)             0.708
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000135

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577068     -2312159.678    -0.990
   4   1s1/2  1/2  -1   2    -430.20576734      2312159.753     0.990
                                                      0.074    -0.000

   4   2s1/2 -1/2  -1   7     -48.05126445      -209107.945    -0.998
   4   2s1/2  1/2  -1   3     -48.05081965       209110.416     0.998
                                                      2.472    -0.000

   4   2p3/2 -3/2  -2   9     -40.10585026       -35186.336    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573394       -11734.266    -0.332
   4   2p1/2 -1/2   1   5     -40.73921203       -61877.913     0.331
   4   2p3/2  1/2  -2   3     -40.10561767        11723.439     0.333
   4   2p1/2  1/2   1   3     -40.73932574        61888.316    -0.332
   4   2p3/2  3/2  -2   3     -40.10550144        35186.754     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49102346       -29941.356    -1.000
   4   3s1/2  1/2  -1   3      -4.48997831        29940.288     1.000
                                                     -1.068     0.000

   4   3p3/2 -3/2  -2  14      -2.38395589        -4284.791    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361419        -1444.501    -0.321
   4   3p1/2 -1/2   1   5      -2.45999453        -7546.364     0.321
   4   3p3/2  1/2  -2   3      -2.38327554         1412.564     0.345
   4   3p1/2  1/2   1   3      -2.46033473         7578.542    -0.345
   4   3p3/2  3/2  -2   3      -2.38293984         4284.550     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.471
                                      (S)             1.478
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000119

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873388      -345274.863    -0.997
   5   1s1/2  1/2  -1   2    -109.40873509       345274.865     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666422       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666509        23349.226     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758162        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758192        -1182.232    -0.333
   5   2p1/2 -1/2   1   6      -4.00993300        -6010.084     0.333
   5   2p3/2  1/2  -2   2      -3.97758223         1182.288     0.333
   5   2p1/2  1/2   1   3      -4.00993270         6010.028    -0.333
   5   2p3/2  3/2  -2   2      -3.97758253         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568408     -1761353.912    -0.992
   6   1s1/2  1/2  -1   2    -355.64568252      1761353.918     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818789      -154128.832    -0.999
   6   2s1/2  1/2  -1   2     -38.15818605       154128.834     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083861       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083791        -8615.350    -0.333
   6   2p1/2 -1/2   1   5     -31.71382753       -45067.128     0.332
   6   2p3/2  1/2  -2   6     -31.29083720         8615.278     0.333
   6   2p1/2  1/2   1   2     -31.71382824        45067.201    -0.332
   6   2p3/2  3/2  -2   2     -31.29083650        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989462       -21253.732    -1.000
   6   3s1/2  1/2  -1   3      -3.38988749        21253.746     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625239        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624964         -991.433    -0.333
   6   3p1/2 -1/2   1   5      -1.70449627        -5199.770     0.333
   6   3p3/2  1/2  -2   3      -1.65624688          991.147     0.333
   6   3p1/2  1/2   1   3      -1.70449900         5200.050    -0.333
   6   3p3/2  3/2  -2   3      -1.65624412         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000026

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314741     -2023733.560    -0.991
   7   1s1/2  1/2  -1   2    -392.05314647      2023733.554     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00900659      -180158.283    -0.998
   7   2s1/2  1/2  -1   3     -43.00909146       180157.809     0.998
                                                     -0.474     0.000

   7   2p3/2 -3/2  -2   9     -35.61301095       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303304       -10090.918    -0.333
   7   2p1/2 -1/2   1   5     -36.13334451       -53014.299     0.332
   7   2p3/2  1/2  -2   3     -35.61305512        10093.071     0.333
   7   2p1/2  1/2   1   3     -36.13332290        53012.227    -0.332
   7   2p3/2  3/2  -2   2     -35.61307721        30275.942     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95204461       -25412.026    -1.000
   7   3s1/2  1/2  -1   3      -3.95226302        25412.188     1.000
                                                      0.162    -0.000

   7   3p3/2 -3/2  -2  14      -2.03330819        -3605.074    -1.000
   7   3p3/2 -1/2  -2   3      -2.03337892        -1198.215    -0.336
   7   3p1/2 -1/2   1   5      -2.09500014        -6335.597     0.336
   7   3p3/2  1/2  -2   3      -2.03344982         1205.217     0.330
   7   3p1/2  1/2   1   3      -2.09492900         6328.555    -0.330
   7   3p3/2  3/2  -2   3      -2.03352087         3605.114     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.316
                                      (S)            -0.318
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000045

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850262     -2312162.046    -0.990
   8   1s1/2  1/2  -1   2    -430.21850681      2312161.906     0.990
                                                     -0.141     0.000

   8   2s1/2 -1/2  -1   7     -48.06259488      -209112.640    -0.998
   8   2s1/2  1/2  -1   3     -48.06346104       209107.817     0.998
                                                     -4.823     0.000

   8   2p3/2 -3/2  -2   9     -40.11737507       -35187.213    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760107       -11718.422    -0.334
   8   2p1/2 -1/2   1   5     -40.75142349       -61893.678     0.333
   8   2p3/2  1/2  -2   3     -40.11782722        11739.481     0.332
   8   2p1/2  1/2   1   3     -40.75120234        61873.446    -0.331
   8   2p3/2  3/2  -2   3     -40.11805354        35186.399     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50010150       -29951.247    -1.000
   8   3s1/2  1/2  -1   3      -4.50213261        29953.347     1.000
                                                      2.100    -0.000

   8   3p3/2 -3/2  -2  14      -2.39249394        -4287.489    -1.000
   8   3p3/2 -1/2  -2   4      -2.39314063        -1399.388    -0.356
   8   3p1/2 -1/2   1   5      -2.47060295        -7598.019     0.356
   8   3p3/2  1/2  -2   4      -2.39379834         1461.429     0.310
   8   3p1/2  1/2   1   4      -2.46994221         7535.502    -0.310
   8   3p3/2  3/2  -2   3      -2.39446767         4287.964     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.851
                                      (S)            -2.864
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000195


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209360
                  INT       -0.0321209360     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000189512
                  INT       -0.0000189512     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004663
                  INT        0.0000004663     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280287269
                  INT       -0.0280287269     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000335959
                  INT       -0.0000335959     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000122186
                  INT       -0.0000122186     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043288
                  INT       -0.0032043288     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004226372
                  INT       -0.0004226372     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000094804
                  INT        0.0000094804     RAT   1.0000000000
 IT   4  charge   DNS        0.0133017121
                  INT        0.0133017121     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005185208
                  INT       -0.0005185208     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005070
                  INT       -0.0000005070     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984537
                  INT       -0.0326984537     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000195585
                  INT       -0.0000195585     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000410
                  INT       -0.0000000410     RAT   1.0000000005
 IT   6  charge   DNS       -0.0482352531
                  INT       -0.0482352531     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000996845
                  INT       -0.0000996845     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000031962
                  INT        0.0000031962     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396096440
                  INT       -0.0396096440     RAT   1.0000000000
 IT   7  spin     DNS        0.0000473896
                  INT        0.0000473896     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000092139
                  INT       -0.0000092139     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221139178
                  INT       -0.0221139178     RAT   1.0000000000
 IT   8  spin     DNS        0.0007703875
                  INT        0.0007703875     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000380097
                  INT       -0.0000380097     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007292
 <SCF>:     TOTDOSEF    31.3324990093  TOTDOSEFX   31.3324990093

 <CHRDNS>:  TOTNOS       9.0000007292  DQ           0.0000007292
 <CHRDNS>:  TOTDOS      31.3324990093  TOTDOSX     31.3324990093


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000073 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69873755


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.23 s      0.00
  p    1.6245   1.5356    0.0014  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0032   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0054   0.0000  -0.00018 -0.00000    -0.24 v+c   -0.24
 E_band         1.28614424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0001   0.00000  0.00000    -0.27 s      0.10
  p    2.7371   0.6657   -0.0028  -0.0000   0.00002 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0786  -0.0010   0.00360 -0.00005    -0.01 cor    0.10
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0808  -0.0011   0.00359 -0.00005    -0.29 v+c   -0.19
 E_band         2.21300450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.70 s      0.71
  p    2.5586   0.7313   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0471  -0.0068   0.00130  0.00010     0.05 cor    0.70
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0481  -0.0071   0.00130  0.00010    -0.65 v+c    0.05
 E_band         2.86275489 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.15 s      1.48
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0347  -0.0144  -0.00382  0.00013     0.11 cor    1.47
  f    0.3599   0.0605    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2206   6.0709    0.0343  -0.0148  -0.00382  0.00013    -1.04 v+c    0.43
 E_band         3.49914738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.18 s      0.00
  p    1.5604   1.5397    0.0017  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0016  -0.0002   0.00016 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0005  -0.0003   0.00014  0.00000     0.19 v+c    0.19
 E_band         1.26768391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0011  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0325  -0.0002  -0.00142  0.00002     0.01 cor    0.02
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0339  -0.0005  -0.00144  0.00002    -0.05 v+c   -0.03
 E_band         2.16561922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.19 s     -0.32
  p    2.1073   0.7788    0.0012  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0564   0.0031  -0.00162 -0.00007    -0.03 cor   -0.32
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0580   0.0029  -0.00165 -0.00007     0.17 v+c   -0.15
 E_band         2.80905609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.67 s     -2.86
  p    2.0896   0.8112    0.0007   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0474   0.0283   0.00996 -0.00038    -0.26 cor   -2.85
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1042    0.0485   0.0288   0.00995 -0.00038     1.40 v+c   -1.45
 E_band         3.45957879 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608380 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680139278492     
 <SCF>:   QEL    21.898325640069192     
 <SCF>:   QEL    22.991719229620610     
 <SCF>:   QEL    24.070926625982331     
 <SCF>:   QEL    13.009002145892769     
 <SCF>:   QEL    21.932544015907673     
 <SCF>:   QEL    23.023729575566087     
 <SCF>:   QEL    24.104152990346076     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.4486D-06     B =  8.1220D-06
     rms-error for type  2:  V =  1.5245D-06     B =  7.8880D-06
     rms-error for type  3:  V =  4.1685D-06     B =  8.6185D-05
     rms-error for type  4:  V =  9.6717D-06     B =  4.6233D-05
     rms-error for type  5:  V =  1.0352D-05     B =  8.5371D-06
     rms-error for type  6:  V =  9.8643D-06     B =  7.5251D-06
     rms-error for type  7:  V =  5.2822D-06     B =  3.9376D-05
     rms-error for type  8:  V =  2.8026D-05     B =  5.2636D-05
     iter.  89     average:  V =  2.8026D-05     B =  8.6185D-05

     execution time for last iteration        11.936 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  89 ERR 0.280E-04 0.862E-04 EF  0.69874 -0.00000 D  31.332 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625071     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268673     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063028     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751313
          Cr     8  24   2  p  3/2     -40.117715     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501117     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470261
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930031      -345271.878    -0.997
   1   1s1/2  1/2  -1   2    -109.38929767       345271.879     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230310       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230019        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307591        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307477        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539929        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307363         1181.302     0.333
   1   2p1/2  1/2   1   2      -3.99540043         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307250         3544.220     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    -355.62507103     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62507059      1761355.326     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585277      -154129.661    -0.999
   2   2s1/2  1/2  -1   2     -38.13582934       154129.787     0.999
                                                      0.126    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868230       -25846.389    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867608        -8615.785    -0.333
   2   2p1/2 -1/2   1   5     -31.69166940       -45067.675     0.332
   2   2p3/2  1/2  -2   3     -31.26866987         8615.149     0.333
   2   2p1/2  1/2   1   2     -31.69167549        45068.289    -0.332
   2   2p3/2  3/2  -2   2     -31.26866366        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278291       -21224.917    -1.000
   2   3s1/2  1/2  -1   3      -3.37271566        21224.889     1.000
                                                     -0.028     0.000

   2   3p3/2 -3/2  -2  14      -1.64063656        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061457         -990.218    -0.332
   2   3p1/2 -1/2   1   5      -1.68870644        -5187.429     0.332
   2   3p3/2  1/2  -2   3      -1.64059259          987.935     0.334
   2   3p1/2  1/2   1   3      -1.68872846         5189.720    -0.334
   2   3p3/2  3/2  -2   3      -1.64057063         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000042

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353503     -2023733.322    -0.991
   3   1s1/2  1/2  -1   1    -392.03353406      2023733.346     0.991
                                                      0.023    -0.000

   3   2s1/2 -1/2  -1   7     -42.98901642      -180157.472    -0.998
   3   2s1/2  1/2  -1   3     -42.98884153       180158.434     0.998
                                                      0.963    -0.000

   3   2p3/2 -3/2  -2   9     -35.59305686       -30276.011    -0.998
   3   2p3/2 -1/2  -2   3     -35.59301095       -10094.270    -0.332
   3   2p1/2 -1/2   1   5     -36.11325765       -53011.312     0.332
   3   2p3/2  1/2  -2   3     -35.59296505        10089.794     0.333
   3   2p1/2  1/2   1   3     -36.11330259        53015.623    -0.332
   3   2p3/2  3/2  -2   2     -35.59291916        30276.174     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93569610       -25390.428    -1.000
   3   3s1/2  1/2  -1   3      -3.93524187        25390.124     1.000
                                                     -0.304     0.000

   3   3p3/2 -3/2  -2  14      -2.01799418        -3599.815    -1.000
   3   3p3/2 -1/2  -2   4      -2.01784537        -1207.319    -0.327
   3   3p1/2 -1/2   1   5      -2.07913933        -6315.628     0.327
   3   3p3/2  1/2  -2   3      -2.01769729         1192.688     0.340
   3   3p1/2  1/2   1   3      -2.07928787         6330.328    -0.339
   3   3p3/2  3/2  -2   3      -2.01754991         3599.743     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.678
                                      (S)             0.682
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000130

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577171     -2312159.681    -0.990
   4   1s1/2  1/2  -1   2    -430.20576842      2312159.754     0.990
                                                      0.073    -0.000

   4   2s1/2 -1/2  -1   7     -48.05126161      -209107.961    -0.998
   4   2s1/2  1/2  -1   3     -48.05082267       209110.400     0.998
                                                      2.439    -0.000

   4   2p3/2 -3/2  -2   9     -40.10584811       -35186.339    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573333       -11734.195    -0.332
   4   2p1/2 -1/2   1   5     -40.73921294       -61877.982     0.331
   4   2p3/2  1/2  -2   3     -40.10561860        11723.510     0.333
   4   2p1/2  1/2   1   3     -40.73932515        61888.248    -0.332
   4   2p3/2  3/2  -2   3     -40.10550390        35186.751     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49101683       -29941.350    -1.000
   4   3s1/2  1/2  -1   3      -4.48998534        29940.296     1.000
                                                     -1.053     0.000

   4   3p3/2 -3/2  -2  14      -2.38394946        -4284.789    -1.000
   4   3p3/2 -1/2  -2   4      -2.38361225        -1444.285    -0.321
   4   3p1/2 -1/2   1   5      -2.45999686        -7546.582     0.321
   4   3p3/2  1/2  -2   3      -2.38327801         1412.765     0.345
   4   3p1/2  1/2   1   3      -2.46033262         7578.340    -0.345
   4   3p3/2  3/2  -2   3      -2.38294666         4284.552     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.453
                                      (S)             1.459
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000118

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873266      -345274.861    -0.997
   5   1s1/2  1/2  -1   2    -109.40873382       345274.863     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666391       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666473        23349.226     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758134        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758162        -1182.234    -0.333
   5   2p1/2 -1/2   1   6      -4.00993268        -6010.082     0.333
   5   2p3/2  1/2  -2   2      -3.97758191         1182.286     0.333
   5   2p1/2  1/2   1   3      -4.00993239         6010.029    -0.333
   5   2p3/2  3/2  -2   2      -3.97758219         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568377     -1761353.911    -0.992
   6   1s1/2  1/2  -1   2    -355.64568225      1761353.918     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818817      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818570       154128.835     0.999
                                                      0.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083879       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083792        -8615.359    -0.333
   6   2p1/2 -1/2   1   5     -31.71382738       -45067.120     0.332
   6   2p3/2  1/2  -2   6     -31.29083706         8615.270     0.333
   6   2p1/2  1/2   1   2     -31.71382825        45067.208    -0.332
   6   2p3/2  3/2  -2   2     -31.29083619        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989579       -21253.733    -1.000
   6   3s1/2  1/2  -1   3      -3.38988681        21253.746     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625353        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625016         -991.464    -0.333
   6   3p1/2 -1/2   1   5      -1.70449619        -5199.738     0.333
   6   3p3/2  1/2  -2   3      -1.65624680          991.116     0.333
   6   3p1/2  1/2   1   3      -1.70449953         5200.081    -0.333
   6   3p3/2  3/2  -2   3      -1.65624344         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000027

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314710     -2023733.560    -0.991
   7   1s1/2  1/2  -1   2    -392.05314618      2023733.554     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00900805      -180158.273    -0.998
   7   2s1/2  1/2  -1   3     -43.00908950       180157.818     0.998
                                                     -0.455     0.000

   7   2p3/2 -3/2  -2   9     -35.61301202       -30276.021    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303322       -10090.961    -0.333
   7   2p1/2 -1/2   1   5     -36.13334381       -53014.257     0.332
   7   2p3/2  1/2  -2   3     -35.61305441        10093.028     0.333
   7   2p1/2  1/2   1   3     -36.13332307        53012.269    -0.332
   7   2p3/2  3/2  -2   2     -35.61307561        30275.944     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95204921       -25412.029    -1.000
   7   3s1/2  1/2  -1   3      -3.95225879        25412.185     1.000
                                                      0.156    -0.000

   7   3p3/2 -3/2  -2  14      -2.03331267        -3605.075    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338054        -1198.355    -0.336
   7   3p1/2 -1/2   1   5      -2.09499887        -6335.456     0.336
   7   3p3/2  1/2  -2   3      -2.03344857         1205.074     0.330
   7   3p1/2  1/2   1   3      -2.09493060         6328.699    -0.330
   7   3p3/2  3/2  -2   3      -2.03351674         3605.113     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.303
                                      (S)            -0.305
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000043

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850372     -2312162.048    -0.990
   8   1s1/2  1/2  -1   2    -430.21850791      2312161.908     0.990
                                                     -0.140     0.000

   8   2s1/2 -1/2  -1   7     -48.06259821      -209112.624    -0.998
   8   2s1/2  1/2  -1   3     -48.06345845       209107.834     0.998
                                                     -4.790     0.000

   8   2p3/2 -3/2  -2   9     -40.11737781       -35187.210    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760226       -11718.494    -0.334
   8   2p1/2 -1/2   1   5     -40.75142316       -61893.610     0.333
   8   2p3/2  1/2  -2   3     -40.11782687        11739.409     0.332
   8   2p1/2  1/2   1   3     -40.75120352        61873.515    -0.331
   8   2p3/2  3/2  -2   3     -40.11805164        35186.402     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50010876       -29951.256    -1.000
   8   3s1/2  1/2  -1   3      -4.50212588        29953.342     1.000
                                                      2.086    -0.000

   8   3p3/2 -3/2  -2  14      -2.39250097        -4287.491    -1.000
   8   3p3/2 -1/2  -2   4      -2.39314328        -1399.586    -0.356
   8   3p1/2 -1/2   1   5      -2.47060075        -7597.820     0.355
   8   3p3/2  1/2  -2   4      -2.39379646         1461.199     0.310
   8   3p1/2  1/2   1   4      -2.46994456         7535.734    -0.310
   8   3p3/2  3/2  -2   3      -2.39446109         4287.963     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.831
                                      (S)            -2.843
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000194


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209452
                  INT       -0.0321209452     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000187552
                  INT       -0.0000187552     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004619
                  INT        0.0000004619     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280286032
                  INT       -0.0280286032     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000338319
                  INT       -0.0000338319     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000121225
                  INT       -0.0000121225     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032042992
                  INT       -0.0032042992     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004157455
                  INT       -0.0004157455     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000092128
                  INT        0.0000092128     RAT   1.0000000000
 IT   4  charge   DNS        0.0133017098
                  INT        0.0133017098     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005125542
                  INT       -0.0005125542     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005506
                  INT       -0.0000005506     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984534
                  INT       -0.0326984534     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000193618
                  INT       -0.0000193618     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000351
                  INT       -0.0000000351     RAT   0.9999999985
 IT   6  charge   DNS       -0.0482352422
                  INT       -0.0482352422     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000984870
                  INT       -0.0000984870     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000031086
                  INT        0.0000031086     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396096861
                  INT       -0.0396096861     RAT   1.0000000000
 IT   7  spin     DNS        0.0000452526
                  INT        0.0000452526     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000090759
                  INT       -0.0000090759     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221140554
                  INT       -0.0221140554     RAT   1.0000000000
 IT   8  spin     DNS        0.0007629169
                  INT        0.0007629169     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000377008
                  INT       -0.0000377008     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000029369
 <SCF>:     TOTDOSEF    31.3324834865  TOTDOSEFX   31.3324834865

 <CHRDNS>:  TOTNOS       9.0000029369  DQ           0.0000029369
 <CHRDNS>:  TOTDOS      31.3324834865  TOTDOSX     31.3324834865


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000294 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69873745


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.23 s      0.00
  p    1.6245   1.5356    0.0014  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0031   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0053   0.0000  -0.00018 -0.00000    -0.23 v+c   -0.23
 E_band         1.28614377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.27 s      0.10
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0777  -0.0010   0.00356 -0.00005    -0.01 cor    0.10
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0798  -0.0010   0.00355 -0.00005    -0.29 v+c   -0.19
 E_band         2.21300417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.68 s      0.68
  p    2.5586   0.7313   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0469  -0.0066   0.00133  0.00010     0.05 cor    0.68
  f    0.3736   0.0634    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0479  -0.0069   0.00133  0.00010    -0.64 v+c    0.04
 E_band         2.86275470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.14 s      1.46
  p    2.4968   0.7718   -0.0011  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0344  -0.0143  -0.00376  0.00013     0.11 cor    1.45
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2206   6.0709    0.0339  -0.0147  -0.00376  0.00013    -1.03 v+c    0.42
 E_band         3.49914717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0007   0.0001  -0.00000 -0.00000     0.18 s      0.00
  p    1.5604   1.5397    0.0017  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00015 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0005  -0.0002   0.00014  0.00000     0.18 v+c    0.19
 E_band         1.26768354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.06 s      0.03
  p    2.2118   0.7197    0.0010  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0319  -0.0003  -0.00141  0.00002     0.01 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0333  -0.0005  -0.00143  0.00002    -0.05 v+c   -0.03
 E_band         2.16561944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.19 s     -0.30
  p    2.1073   0.7788    0.0011  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0554   0.0030  -0.00161 -0.00007    -0.03 cor   -0.30
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8925   5.0237    0.0569   0.0028  -0.00163 -0.00007     0.16 v+c   -0.14
 E_band         2.80905585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.66 s     -2.84
  p    2.0896   0.8112    0.0007   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0466   0.0281   0.00989 -0.00037    -0.26 cor   -2.83
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1042    0.0476   0.0286   0.00988 -0.00038     1.39 v+c   -1.44
 E_band         3.45957845 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608338 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679220956148     
 <SCF>:   QEL    21.898325484575679     
 <SCF>:   QEL    22.991719518889724     
 <SCF>:   QEL    24.070926898283144     
 <SCF>:   QEL    13.009001565379474     
 <SCF>:   QEL    21.932544779803962     
 <SCF>:   QEL    23.023729682545241     
 <SCF>:   QEL    24.104152923780042     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.4182D-06     B =  5.7048D-06
     rms-error for type  2:  V =  9.9493D-07     B =  4.3148D-06
     rms-error for type  3:  V =  9.5512D-06     B =  7.1320D-05
     rms-error for type  4:  V =  4.1568D-06     B =  4.6728D-05
     rms-error for type  5:  V =  1.7407D-05     B =  8.7216D-06
     rms-error for type  6:  V =  3.6917D-06     B =  7.1376D-06
     rms-error for type  7:  V =  7.1207D-06     B =  3.4008D-05
     rms-error for type  8:  V =  2.5077D-05     B =  5.4722D-05
     iter.  90     average:  V =  2.5077D-05     B =  7.1320D-05

     execution time for last iteration        11.953 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  90 ERR 0.251E-04 0.713E-04 EF  0.69874 -0.00000 D  31.332 M   0.0017  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389297     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995399
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625073     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135842     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691673
          Ti     2  22   2  p  3/2     -31.268674     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408731     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117715     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929842      -345271.874    -0.997
   1   1s1/2  1/2  -1   2    -109.38929580       345271.876     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230261       -23338.529    -1.000
   1   2s1/2  1/2  -1   2      -6.75229971        23338.528     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307547        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307433        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539886        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307319         1181.302     0.333
   1   2p1/2  1/2   1   2      -3.99539999         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307206         3544.220     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    -355.62507323     -1761355.327    -0.992
   2   1s1/2  1/2  -1   1    -355.62507272      1761355.328     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585277      -154129.666    -0.999
   2   2s1/2  1/2  -1   2     -38.13583064       154129.785     0.999
                                                      0.118    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868260       -25846.390    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867672        -8615.768    -0.333
   2   2p1/2 -1/2   1   5     -31.69167037       -45067.692     0.332
   2   2p3/2  1/2  -2   3     -31.26867084         8615.166     0.333
   2   2p1/2  1/2   1   2     -31.69167614        45068.274    -0.332
   2   2p3/2  3/2  -2   2     -31.26866496        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278129       -21224.917    -1.000
   2   3s1/2  1/2  -1   3      -3.37271786        21224.891     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64063497        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061422         -990.153    -0.332
   2   3p1/2 -1/2   1   5      -1.68870734        -5187.495     0.332
   2   3p3/2  1/2  -2   3      -1.64059349          987.999     0.334
   2   3p1/2  1/2   1   3      -1.68872811         5189.655    -0.334
   2   3p3/2  3/2  -2   3      -1.64057278         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.093
                                      (S)             0.094
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000040

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353720     -2023733.325    -0.991
   3   1s1/2  1/2  -1   1    -392.03353618      2023733.347     0.991
                                                      0.022    -0.000

   3   2s1/2 -1/2  -1   7     -42.98900990      -180157.512    -0.998
   3   2s1/2  1/2  -1   3     -42.98884892       180158.398     0.998
                                                      0.885    -0.000

   3   2p3/2 -3/2  -2   9     -35.59305202       -30276.018    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300974       -10094.093    -0.332
   3   2p1/2 -1/2   1   5     -36.11326005       -53011.483     0.332
   3   2p3/2  1/2  -2   3     -35.59296748        10089.971     0.333
   3   2p1/2  1/2   1   3     -36.11330143        53015.454    -0.332
   3   2p3/2  3/2  -2   2     -35.59292522        30276.168     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93567832       -25390.416    -1.000
   3   3s1/2  1/2  -1   3      -3.93526018        25390.137     1.000
                                                     -0.279     0.000

   3   3p3/2 -3/2  -2  14      -2.01797682        -3599.812    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783987        -1206.727    -0.327
   3   3p1/2 -1/2   1   5      -2.07914537        -6316.223     0.327
   3   3p3/2  1/2  -2   3      -2.01770353         1193.257     0.339
   3   3p1/2  1/2   1   3      -2.07928213         6329.757    -0.339
   3   3p3/2  3/2  -2   3      -2.01756779         3599.747     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.625
                                      (S)             0.628
  *********************************************************


          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    -430.20577348     -2312159.686    -0.990
   4   1s1/2  1/2  -1   2    -430.20577029      2312159.757     0.990
                                                      0.071    -0.000

   4   2s1/2 -1/2  -1   7     -48.05125565      -209107.995    -0.998
   4   2s1/2  1/2  -1   3     -48.05082874       209110.368     0.998
                                                      2.372    -0.000

   4   2p3/2 -3/2  -2   9     -40.10584357       -35186.345    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573194       -11734.048    -0.332
   4   2p1/2 -1/2   1   5     -40.73921467       -61878.124     0.331
   4   2p3/2  1/2  -2   3     -40.10562035        11723.657     0.333
   4   2p1/2  1/2   1   3     -40.73932380        61888.108    -0.332
   4   2p3/2  3/2  -2   3     -40.10550880        35186.746     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49100310       -29941.336    -1.000
   4   3s1/2  1/2  -1   3      -4.48999967        29940.313     1.000
                                                     -1.023     0.000

   4   3p3/2 -3/2  -2  14      -2.38393612        -4284.786    -1.000
   4   3p3/2 -1/2  -2   4      -2.38360815        -1443.841    -0.322
   4   3p1/2 -1/2   1   5      -2.46000155        -7547.030     0.322
   4   3p3/2  1/2  -2   3      -2.38328298         1413.176     0.344
   4   3p1/2  1/2   1   3      -2.46032819         7577.925    -0.344
   4   3p3/2  3/2  -2   3      -2.38296054         4284.555     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.414
                                      (S)             1.421
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000115

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873056      -345274.857    -0.997
   5   1s1/2  1/2  -1   2    -109.40873164       345274.859     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666349       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666424        23349.226     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758097        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758123        -1182.236    -0.333
   5   2p1/2 -1/2   1   6      -4.00993225        -6010.079     0.333
   5   2p3/2  1/2  -2   2      -3.97758148         1182.283     0.333
   5   2p1/2  1/2   1   3      -4.00993200         6010.032    -0.333
   5   2p3/2  3/2  -2   2      -3.97758174         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568296     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568153      1761353.917     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818851      -154128.823    -0.999
   6   2s1/2  1/2  -1   2     -38.15818481       154128.837     0.999
                                                      0.013    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083892       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083774        -8615.374    -0.333
   6   2p1/2 -1/2   1   5     -31.71382689       -45067.105     0.332
   6   2p3/2  1/2  -2   6     -31.29083656         8615.254     0.333
   6   2p1/2  1/2   1   2     -31.71382805        45067.223    -0.332
   6   2p3/2  3/2  -2   2     -31.29083539        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989790       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988532        21253.746     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625557        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625103         -991.526    -0.333
   6   3p1/2 -1/2   1   5      -1.70449589        -5199.677     0.333
   6   3p3/2  1/2  -2   3      -1.65624650          991.055     0.333
   6   3p1/2  1/2   1   3      -1.70450040         5200.143    -0.333
   6   3p3/2  3/2  -2   3      -1.65624196         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000029

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314647     -2023733.559    -0.991
   7   1s1/2  1/2  -1   2    -392.05314560      2023733.554     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00901096      -180158.252    -0.998
   7   2s1/2  1/2  -1   2     -43.00908549       180157.836     0.998
                                                     -0.416     0.000

   7   2p3/2 -3/2  -2   9     -35.61301416       -30276.017    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303355       -10091.049    -0.333
   7   2p1/2 -1/2   1   5     -36.13334235       -53014.172     0.332
   7   2p3/2  1/2  -2   3     -35.61305293        10092.939     0.333
   7   2p1/2  1/2   1   3     -36.13332337        53012.353    -0.332
   7   2p3/2  3/2  -2   2     -35.61307232        30275.947     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95205845       -25412.036    -1.000
   7   3s1/2  1/2  -1   3      -3.95225015        25412.179     1.000
                                                      0.143    -0.000

   7   3p3/2 -3/2  -2  14      -2.03332167        -3605.077    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338375        -1198.639    -0.336
   7   3p1/2 -1/2   1   5      -2.09499620        -6335.170     0.336
   7   3p3/2  1/2  -2   3      -2.03344597         1204.784     0.331
   7   3p1/2  1/2   1   3      -2.09493377         6328.991    -0.330
   7   3p3/2  3/2  -2   3      -2.03350830         3605.112     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.277
                                      (S)            -0.279
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000039

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850569     -2312162.050    -0.990
   8   1s1/2  1/2  -1   2    -430.21850986      2312161.912     0.990
                                                     -0.138     0.000

   8   2s1/2 -1/2  -1   7     -48.06260500      -209112.590    -0.998
   8   2s1/2  1/2  -1   3     -48.06345288       209107.869     0.998
                                                     -4.721     0.000

   8   2p3/2 -3/2  -2   9     -40.11738334       -35187.205    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760458       -11718.644    -0.334
   8   2p1/2 -1/2   1   5     -40.75142229       -61893.467     0.333
   8   2p3/2  1/2  -2   3     -40.11782597        11739.259     0.332
   8   2p1/2  1/2   1   3     -40.75120580        61873.661    -0.331
   8   2p3/2  3/2  -2   3     -40.11804751        35186.408     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50012375       -29951.273    -1.000
   8   3s1/2  1/2  -1   3      -4.50211173        29953.330     1.000
                                                      2.057    -0.000

   8   3p3/2 -3/2  -2  14      -2.39251550        -4287.495    -1.000
   8   3p3/2 -1/2  -2   4      -2.39314868        -1399.999    -0.355
   8   3p1/2 -1/2   1   5      -2.47059606        -7597.405     0.355
   8   3p3/2  1/2  -2   4      -2.39379242         1460.721     0.311
   8   3p1/2  1/2   1   4      -2.46994936         7536.217    -0.310
   8   3p3/2  3/2  -2   3      -2.39444728         4287.960     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.789
                                      (S)            -2.802
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000191


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209501
                  INT       -0.0321209501     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000183546
                  INT       -0.0000183546     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004527
                  INT        0.0000004527     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280284601
                  INT       -0.0280284601     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000343008
                  INT       -0.0000343008     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000119219
                  INT       -0.0000119219     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043139
                  INT       -0.0032043139     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004017225
                  INT       -0.0004017225     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000086728
                  INT        0.0000086728     RAT   1.0000000000
 IT   4  charge   DNS        0.0133017436
                  INT        0.0133017436     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005003056
                  INT       -0.0005003056     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006360
                  INT       -0.0000006360     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984494
                  INT       -0.0326984494     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000189577
                  INT       -0.0000189577     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000235
                  INT       -0.0000000235     RAT   0.9999999972
 IT   6  charge   DNS       -0.0482352210
                  INT       -0.0482352210     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000960365
                  INT       -0.0000960365     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000029309
                  INT        0.0000029309     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396097182
                  INT       -0.0396097182     RAT   1.0000000000
 IT   7  spin     DNS        0.0000409130
                  INT        0.0000409130     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000087925
                  INT       -0.0000087925     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221142629
                  INT       -0.0221142629     RAT   1.0000000000
 IT   8  spin     DNS        0.0007475114
                  INT        0.0007475114     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000370605
                  INT       -0.0000370605     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000038331
 <SCF>:     TOTDOSEF    31.3324891001  TOTDOSEFX   31.3324891001

 <CHRDNS>:  TOTNOS       9.0000038331  DQ           0.0000038331
 <CHRDNS>:  TOTDOS      31.3324891001  TOTDOSX     31.3324891001


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000383 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.69873733


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.23 s      0.00
  p    1.6245   1.5356    0.0013  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0030   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0052   0.0000  -0.00017 -0.00000    -0.23 v+c   -0.23
 E_band         1.28614316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.27 s      0.09
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00001    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0758  -0.0010   0.00348 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0007   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0779  -0.0010   0.00347 -0.00005    -0.28 v+c   -0.19
 E_band         2.21300410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.65 s      0.63
  p    2.5586   0.7313   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0464  -0.0063   0.00140  0.00009     0.05 cor    0.62
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0475  -0.0065   0.00140  0.00009    -0.60 v+c    0.02
 E_band         2.86275410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.11 s      1.42
  p    2.4968   0.7718   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0337  -0.0139  -0.00364  0.00012     0.10 cor    1.41
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2206   6.0709    0.0332  -0.0143  -0.00364  0.00012    -1.01 v+c    0.41
 E_band         3.49914683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.17 s      0.00
  p    1.5604   1.5397    0.0016  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00014 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0004  -0.0002   0.00013  0.00000     0.18 v+c    0.18
 E_band         1.26768316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0009  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0307  -0.0003  -0.00137  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0320  -0.0005  -0.00139  0.00002    -0.06 v+c   -0.03
 E_band         2.16561962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.17 s     -0.28
  p    2.1073   0.7788    0.0010  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0534   0.0027  -0.00157 -0.00007    -0.03 cor   -0.28
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8925   5.0237    0.0547   0.0026  -0.00160 -0.00007     0.14 v+c   -0.14
 E_band         2.80905599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.63 s     -2.80
  p    2.0896   0.8112    0.0006   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2317   4.6075    0.0449   0.0276   0.00976 -0.00037    -0.26 cor   -2.79
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9069   6.1042    0.0458   0.0281   0.00974 -0.00037     1.37 v+c   -1.42
 E_band         3.45957806 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0018           -0.00005
 E_band         4.88608288 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678045215803     
 <SCF>:   QEL    21.898325843927413     
 <SCF>:   QEL    22.991719242591145     
 <SCF>:   QEL    24.070926973057475     
 <SCF>:   QEL    13.009001238511329     
 <SCF>:   QEL    21.932545528325583     
 <SCF>:   QEL    23.023730593078213     
 <SCF>:   QEL    24.104152742948511     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.3844D-05     B =  1.4832D-06
     rms-error for type  2:  V =  7.2191D-06     B =  4.1300D-06
     rms-error for type  3:  V =  1.0199D-05     B =  4.1635D-05
     rms-error for type  4:  V =  1.7824D-06     B =  4.7826D-05
     rms-error for type  5:  V =  2.2256D-05     B =  8.9984D-06
     rms-error for type  6:  V =  4.9086D-06     B =  1.4094D-05
     rms-error for type  7:  V =  5.0412D-06     B =  2.3268D-05
     rms-error for type  8:  V =  1.8350D-05     B =  5.8995D-05
     iter.  91     average:  V =  2.2256D-05     B =  5.8995D-05

     execution time for last iteration        11.942 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  91 ERR 0.223E-04 0.590E-04 EF  0.69874 -0.00000 D  31.332 M   0.0018  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389297     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995399
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625073     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135842     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691673
          Ti     2  22   2  p  3/2     -31.268674     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408731     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117715     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929830      -345271.873    -0.997
   1   1s1/2  1/2  -1   2    -109.38929568       345271.875     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230267       -23338.529    -1.000
   1   2s1/2  1/2  -1   2      -6.75229977        23338.528     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307554        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307440        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539892        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307326         1181.302     0.333
   1   2p1/2  1/2   1   2      -3.99540006         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307212         3544.220     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    -355.62507315     -1761355.327    -0.992
   2   1s1/2  1/2  -1   1    -355.62507263      1761355.329     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585248      -154129.667    -0.999
   2   2s1/2  1/2  -1   2     -38.13583061       154129.784     0.999
                                                      0.117    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868234       -25846.390    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867653        -8615.764    -0.333
   2   2p1/2 -1/2   1   5     -31.69167025       -45067.695     0.332
   2   2p3/2  1/2  -2   3     -31.26867072         8615.169     0.333
   2   2p1/2  1/2   1   2     -31.69167595        45068.270    -0.332
   2   2p3/2  3/2  -2   2     -31.26866491        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278083       -21224.917    -1.000
   2   3s1/2  1/2  -1   3      -3.37271816        21224.891     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.64063453        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061403         -990.140    -0.332
   2   3p1/2 -1/2   1   5      -1.68870739        -5187.508     0.332
   2   3p3/2  1/2  -2   3      -1.64059355          988.012     0.334
   2   3p1/2  1/2   1   3      -1.68872792         5189.642    -0.334
   2   3p3/2  3/2  -2   3      -1.64057308         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.093
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000039

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353734     -2023733.326    -0.991
   3   1s1/2  1/2  -1   1    -392.03353631      2023733.347     0.991
                                                      0.021    -0.000

   3   2s1/2 -1/2  -1   7     -42.98900822      -180157.522    -0.998
   3   2s1/2  1/2  -1   3     -42.98885057       180158.389     0.998
                                                      0.867    -0.000

   3   2p3/2 -3/2  -2   9     -35.59305071       -30276.020    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300931       -10094.050    -0.333
   3   2p1/2 -1/2   1   5     -36.11326047       -53011.524     0.332
   3   2p3/2  1/2  -2   3     -35.59296791        10090.013     0.333
   3   2p1/2  1/2   1   3     -36.11330101        53015.413    -0.332
   3   2p3/2  3/2  -2   2     -35.59292653        30276.167     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93567398       -25390.413    -1.000
   3   3s1/2  1/2  -1   3      -3.93526449        25390.141     1.000
                                                     -0.272     0.000

   3   3p3/2 -3/2  -2  14      -2.01797258        -3599.812    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783847        -1206.585    -0.327
   3   3p1/2 -1/2   1   5      -2.07914675        -6316.365     0.327
   3   3p3/2  1/2  -2   3      -2.01770494         1193.393     0.339
   3   3p1/2  1/2   1   3      -2.07928067         6329.620    -0.339
   3   3p3/2  3/2  -2   3      -2.01757200         3599.747     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.612
                                      (S)             0.616
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000117

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577359     -2312159.687    -0.990
   4   1s1/2  1/2  -1   2    -430.20577042      2312159.757     0.990
                                                      0.071    -0.000

   4   2s1/2 -1/2  -1   7     -48.05125395      -209108.004    -0.998
   4   2s1/2  1/2  -1   3     -48.05083031       209110.359     0.998
                                                      2.354    -0.000

   4   2p3/2 -3/2  -2   9     -40.10584224       -35186.347    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573146       -11734.008    -0.332
   4   2p1/2 -1/2   1   5     -40.73921503       -61878.162     0.331
   4   2p3/2  1/2  -2   3     -40.10562073        11723.697     0.333
   4   2p1/2  1/2   1   3     -40.73932333        61888.070    -0.332
   4   2p3/2  3/2  -2   3     -40.10551003        35186.744     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49099928       -29941.332    -1.000
   4   3s1/2  1/2  -1   3      -4.49000347        29940.317     1.000
                                                     -1.015     0.000

   4   3p3/2 -3/2  -2  14      -2.38393241        -4284.785    -1.000
   4   3p3/2 -1/2  -2   4      -2.38360694        -1443.721    -0.322
   4   3p1/2 -1/2   1   5      -2.46000273        -7547.152     0.322
   4   3p3/2  1/2  -2   3      -2.38328424         1413.288     0.344
   4   3p1/2  1/2   1   3      -2.46032690         7577.812    -0.344
   4   3p3/2  3/2  -2   3      -2.38296422         4284.556     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.404
                                      (S)             1.410
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000114

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873050      -345274.857    -0.997
   5   1s1/2  1/2  -1   2    -109.40873156       345274.859     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666363       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666435        23349.227     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758111        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758136        -1182.237    -0.333
   5   2p1/2 -1/2   1   6      -4.00993238        -6010.079     0.333
   5   2p3/2  1/2  -2   2      -3.97758160         1182.282     0.333
   5   2p1/2  1/2   1   3      -4.00993213         6010.033    -0.333
   5   2p3/2  3/2  -2   2      -3.97758185         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568266     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568126      1761353.917     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818839      -154128.822    -0.999
   6   2s1/2  1/2  -1   2     -38.15818445       154128.837     0.999
                                                      0.015    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083876       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083752        -8615.377    -0.333
   6   2p1/2 -1/2   1   5     -31.71382661       -45067.101     0.332
   6   2p3/2  1/2  -2   2     -31.29083629         8615.251     0.333
   6   2p1/2  1/2   1   2     -31.71382783        45067.226    -0.332
   6   2p3/2  3/2  -2   2     -31.29083505        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989816       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988487        21253.746     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625583        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625106         -991.537    -0.333
   6   3p1/2 -1/2   1   5      -1.70449569        -5199.665     0.333
   6   3p3/2  1/2  -2   3      -1.65624630          991.043     0.333
   6   3p1/2  1/2   1   3      -1.70450043         5200.155    -0.333
   6   3p3/2  3/2  -2   3      -1.65624153         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000029

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314626     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314540      2023733.554     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00901161      -180158.247    -0.998
   7   2s1/2  1/2  -1   2     -43.00908439       180157.840     0.998
                                                     -0.407     0.000

   7   2p3/2 -3/2  -2   9     -35.61301462       -30276.017    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303355       -10091.071    -0.333
   7   2p1/2 -1/2   1   5     -36.13334190       -53014.151     0.332
   7   2p3/2  1/2  -2   3     -35.61305248        10092.917     0.333
   7   2p1/2  1/2   1   3     -36.13332337        53012.374    -0.332
   7   2p3/2  3/2  -2   2     -35.61307142        30275.948     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95206062       -25412.038    -1.000
   7   3s1/2  1/2  -1   3      -3.95224782        25412.177     1.000
                                                      0.139    -0.000

   7   3p3/2 -3/2  -2  14      -2.03332379        -3605.077    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338442        -1198.711    -0.336
   7   3p1/2 -1/2   1   5      -2.09499539        -6335.098     0.336
   7   3p3/2  1/2  -2   3      -2.03344517         1204.711     0.331
   7   3p1/2  1/2   1   3      -2.09493443         6329.064    -0.330
   7   3p3/2  3/2  -2   3      -2.03350604         3605.111     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.271
                                      (S)            -0.272
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000038

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850584     -2312162.050    -0.990
   8   1s1/2  1/2  -1   2    -430.21851000      2312161.912     0.990
                                                     -0.137     0.000

   8   2s1/2 -1/2  -1   7     -48.06260683      -209112.580    -0.998
   8   2s1/2  1/2  -1   3     -48.06345107       209107.879     0.998
                                                     -4.701     0.000

   8   2p3/2 -3/2  -2   9     -40.11738478       -35187.203    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760507       -11718.688    -0.334
   8   2p1/2 -1/2   1   5     -40.75142184       -61893.424     0.333
   8   2p3/2  1/2  -2   3     -40.11782551        11739.215     0.332
   8   2p1/2  1/2   1   3     -40.75120628        61873.703    -0.331
   8   2p3/2  3/2  -2   3     -40.11804610        35186.409     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50012800       -29951.278    -1.000
   8   3s1/2  1/2  -1   3      -4.50210745        29953.326     1.000
                                                      2.049    -0.000

   8   3p3/2 -3/2  -2  14      -2.39251963        -4287.496    -1.000
   8   3p3/2 -1/2  -2   4      -2.39315013        -1400.119    -0.355
   8   3p1/2 -1/2   1   5      -2.47059456        -7597.283     0.355
   8   3p3/2  1/2  -2   4      -2.39379111         1460.581     0.311
   8   3p1/2  1/2   1   4      -2.46995063         7536.358    -0.310
   8   3p3/2  3/2  -2   3      -2.39444311         4287.959     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.777
                                      (S)            -2.789
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000190


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209279
                  INT       -0.0321209279     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000182483
                  INT       -0.0000182483     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004502
                  INT        0.0000004502     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280286197
                  INT       -0.0280286197     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000344043
                  INT       -0.0000344043     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000118629
                  INT       -0.0000118629     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043769
                  INT       -0.0032043769     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003981028
                  INT       -0.0003981028     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000085399
                  INT        0.0000085399     RAT   1.0000000000
 IT   4  charge   DNS        0.0133018419
                  INT        0.0133018419     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004969847
                  INT       -0.0004969847     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006531
                  INT       -0.0000006531     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984402
                  INT       -0.0326984402     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000188478
                  INT       -0.0000188478     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000209
                  INT       -0.0000000209     RAT   0.9999999985
 IT   6  charge   DNS       -0.0482352047
                  INT       -0.0482352047     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000953833
                  INT       -0.0000953833     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000028856
                  INT        0.0000028856     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396096862
                  INT       -0.0396096862     RAT   1.0000000000
 IT   7  spin     DNS        0.0000398065
                  INT        0.0000398065     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000087158
                  INT       -0.0000087158     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221142415
                  INT       -0.0221142415     RAT   1.0000000000
 IT   8  spin     DNS        0.0007432337
                  INT        0.0007432337     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000368779
                  INT       -0.0000368779     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987765
 <SCF>:     TOTDOSEF    31.3325428261  TOTDOSEFX   31.3325428261

 <CHRDNS>:  TOTNOS       8.9999987765  DQ          -0.0000012235
 <CHRDNS>:  TOTDOS      31.3325428261  TOTDOSX     31.3325428261


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000122 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69873737


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.23 s      0.00
  p    1.6245   1.5356    0.0013  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0030   0.0001  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0007   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0051   0.0000  -0.00017 -0.00000    -0.23 v+c   -0.23
 E_band         1.28614335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.27 s      0.09
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0753  -0.0010   0.00346 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0774  -0.0010   0.00345 -0.00005    -0.28 v+c   -0.19
 E_band         2.21300410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.64 s      0.62
  p    2.5586   0.7313   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0463  -0.0062   0.00141  0.00009     0.05 cor    0.61
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0473  -0.0064   0.00141  0.00009    -0.60 v+c    0.02
 E_band         2.86275439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.10 s      1.41
  p    2.4968   0.7718   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0335  -0.0138  -0.00361  0.00012     0.10 cor    1.40
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0330  -0.0142  -0.00361  0.00012    -1.00 v+c    0.40
 E_band         3.49914730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.17 s      0.00
  p    1.5604   1.5397    0.0016  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00014 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0004  -0.0002   0.00013  0.00000     0.17 v+c    0.18
 E_band         1.26768343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0009  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0304  -0.0003  -0.00136  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0316  -0.0005  -0.00138  0.00002    -0.06 v+c   -0.03
 E_band         2.16561960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.16 s     -0.27
  p    2.1073   0.7788    0.0010  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0528   0.0027  -0.00156 -0.00007    -0.03 cor   -0.27
  f    0.3690   0.0654   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.8926   5.0237    0.0542   0.0026  -0.00159 -0.00006     0.14 v+c   -0.13
 E_band         2.80905585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.62 s     -2.79
  p    2.0896   0.8112    0.0006   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2318   4.6075    0.0444   0.0275   0.00972 -0.00037    -0.26 cor   -2.78
  f    0.3544   0.0625   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9070   6.1042    0.0454   0.0280   0.00970 -0.00037     1.36 v+c   -1.41
 E_band         3.45957799 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0018           -0.00005
 E_band         4.88608311 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678451247904     
 <SCF>:   QEL    21.898325627088774     
 <SCF>:   QEL    22.991719443769544     
 <SCF>:   QEL    24.070927316733577     
 <SCF>:   QEL    13.009001999542374     
 <SCF>:   QEL    21.932545316881402     
 <SCF>:   QEL    23.023730139159309     
 <SCF>:   QEL    24.104152147198842     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93255  -0.06745  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1912D-05     B =  1.2682D-06
     rms-error for type  2:  V =  3.3899D-06     B =  5.3143D-06
     rms-error for type  3:  V =  9.2057D-06     B =  3.4718D-05
     rms-error for type  4:  V =  2.1532D-06     B =  4.7753D-05
     rms-error for type  5:  V =  1.0442D-05     B =  8.8572D-06
     rms-error for type  6:  V =  4.6313D-06     B =  1.5670D-05
     rms-error for type  7:  V =  6.4736D-06     B =  2.0689D-05
     rms-error for type  8:  V =  1.3237D-05     B =  6.0128D-05
     iter.  92     average:  V =  1.3237D-05     B =  6.0128D-05

     execution time for last iteration        11.938 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  92 ERR 0.132E-04 0.601E-04 EF  0.69874  0.00000 D  31.333 M   0.0018  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389297     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625073     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691673
          Ti     2  22   2  p  3/2     -31.268673     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408731     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645681     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290836     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929798      -345271.873    -0.997
   1   1s1/2  1/2  -1   2    -109.38929538       345271.874     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230275       -23338.529    -1.000
   1   2s1/2  1/2  -1   2      -6.75229986        23338.528     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307563        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307449        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539902        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307336         1181.302     0.333
   1   2p1/2  1/2   1   2      -3.99540016         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307222         3544.220     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    -355.62507295     -1761355.327    -0.992
   2   1s1/2  1/2  -1   1    -355.62507240      1761355.329     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585186      -154129.669    -0.999
   2   2s1/2  1/2  -1   2     -38.13583058       154129.782     0.999
                                                      0.114    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868181       -25846.390    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867614        -8615.757    -0.333
   2   2p1/2 -1/2   1   5     -31.69167001       -45067.703     0.332
   2   2p3/2  1/2  -2   3     -31.26867048         8615.177     0.333
   2   2p1/2  1/2   1   2     -31.69167557        45068.263    -0.332
   2   2p3/2  3/2  -2   2     -31.26866482        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277988       -21224.916    -1.000
   2   3s1/2  1/2  -1   3      -3.37271890        21224.891     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64063361        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061366         -990.112    -0.332
   2   3p1/2 -1/2   1   5      -1.68870757        -5187.536     0.332
   2   3p3/2  1/2  -2   3      -1.64059373          988.041     0.334
   2   3p1/2  1/2   1   3      -1.68872755         5189.614    -0.334
   2   3p3/2  3/2  -2   3      -1.64057381         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000038

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353762     -2023733.327    -0.991
   3   1s1/2  1/2  -1   1    -392.03353657      2023733.347     0.991
                                                      0.020    -0.000

   3   2s1/2 -1/2  -1   7     -42.98900441      -180157.543    -0.998
   3   2s1/2  1/2  -1   3     -42.98885432       180158.368     0.998
                                                      0.824    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304774       -30276.024    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300832       -10093.954    -0.333
   3   2p1/2 -1/2   1   5     -36.11326144       -53011.617     0.332
   3   2p3/2  1/2  -2   3     -35.59296890        10090.110     0.333
   3   2p1/2  1/2   1   3     -36.11330004        53015.320    -0.332
   3   2p3/2  3/2  -2   2     -35.59292949        30276.163     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93566414       -25390.406    -1.000
   3   3s1/2  1/2  -1   3      -3.93527427        25390.148     1.000
                                                     -0.258     0.000

   3   3p3/2 -3/2  -2  14      -2.01796297        -3599.810    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783530        -1206.264    -0.328
   3   3p1/2 -1/2   1   5      -2.07914986        -6316.688     0.328
   3   3p3/2  1/2  -2   3      -2.01770816         1193.703     0.339
   3   3p1/2  1/2   1   3      -2.07927739         6329.309    -0.339
   3   3p3/2  3/2  -2   3      -2.01758155         3599.749     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.583
                                      (S)             0.587
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000112

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577385     -2312159.688    -0.990
   4   1s1/2  1/2  -1   2    -430.20577074      2312159.757     0.990
                                                      0.069    -0.000

   4   2s1/2 -1/2  -1   7     -48.05125013      -209108.025    -0.998
   4   2s1/2  1/2  -1   3     -48.05083400       209110.338     0.998
                                                      2.313    -0.000

   4   2p3/2 -3/2  -2   9     -40.10583925       -35186.350    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573044       -11733.917    -0.332
   4   2p1/2 -1/2   1   5     -40.73921595       -61878.250     0.331
   4   2p3/2  1/2  -2   3     -40.10562166        11723.788     0.333
   4   2p1/2  1/2   1   3     -40.73932232        61887.983    -0.332
   4   2p3/2  3/2  -2   3     -40.10551293        35186.741     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49099051       -29941.323    -1.000
   4   3s1/2  1/2  -1   3      -4.49001226        29940.327     1.000
                                                     -0.996     0.000

   4   3p3/2 -3/2  -2  14      -2.38392389        -4284.783    -1.000
   4   3p3/2 -1/2  -2   4      -2.38360420        -1443.443    -0.322
   4   3p1/2 -1/2   1   5      -2.46000549        -7547.432     0.322
   4   3p3/2  1/2  -2   3      -2.38328718         1413.547     0.344
   4   3p1/2  1/2   1   3      -2.46032395         7577.552    -0.344
   4   3p3/2  3/2  -2   3      -2.38297275         4284.558     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.379
                                      (S)             1.386
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000112

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873029      -345274.856    -0.997
   5   1s1/2  1/2  -1   2    -109.40873130       345274.858     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666381       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666448        23349.227     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758130        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758153        -1182.239    -0.333
   5   2p1/2 -1/2   1   6      -4.00993254        -6010.077     0.333
   5   2p3/2  1/2  -2   2      -3.97758176         1182.281     0.333
   5   2p1/2  1/2   1   3      -4.00993230         6010.034    -0.333
   5   2p3/2  3/2  -2   2      -3.97758199         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568213     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568078      1761353.917     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818823      -154128.820    -0.999
   6   2s1/2  1/2  -1   2     -38.15818376       154128.838     0.999
                                                      0.018    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083852       -25845.940    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083715        -8615.384    -0.333
   6   2p1/2 -1/2   1   5     -31.71382611       -45067.095     0.332
   6   2p3/2  1/2  -2   2     -31.29083578         8615.244     0.333
   6   2p1/2  1/2   1   2     -31.71382746        45067.232    -0.332
   6   2p3/2  3/2  -2   2     -31.29083441        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989879       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988397        21253.745     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625645        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625119         -991.563    -0.333
   6   3p1/2 -1/2   1   5      -1.70449532        -5199.639     0.333
   6   3p3/2  1/2  -2   3      -1.65624593          991.018     0.334
   6   3p1/2  1/2   1   3      -1.70450056         5200.180    -0.333
   6   3p3/2  3/2  -2   3      -1.65624066         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000030

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314600     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314516      2023733.554     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00901329      -180158.236    -0.998
   7   2s1/2  1/2  -1   2     -43.00908209       180157.851     0.998
                                                     -0.384     0.000

   7   2p3/2 -3/2  -2   9     -35.61301586       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303376       -10091.122    -0.333
   7   2p1/2 -1/2   1   5     -36.13334108       -53014.102     0.332
   7   2p3/2  1/2  -2   3     -35.61305165        10092.867     0.333
   7   2p1/2  1/2   1   3     -36.13332357        53012.423    -0.332
   7   2p3/2  3/2  -2   2     -35.61306955        30275.949     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95206569       -25412.041    -1.000
   7   3s1/2  1/2  -1   3      -3.95224263        25412.173     1.000
                                                      0.132    -0.000

   7   3p3/2 -3/2  -2  14      -2.03332874        -3605.078    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338605        -1198.874    -0.336
   7   3p1/2 -1/2   1   5      -2.09499365        -6334.934     0.336
   7   3p3/2  1/2  -2   3      -2.03344346         1204.545     0.331
   7   3p1/2  1/2   1   3      -2.09493604         6329.231    -0.331
   7   3p3/2  3/2  -2   3      -2.03350098         3605.110     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.256
                                      (S)            -0.257
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000036

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850639     -2312162.050    -0.990
   8   1s1/2  1/2  -1   2    -430.21851052      2312161.914     0.990
                                                     -0.136     0.000

   8   2s1/2 -1/2  -1   7     -48.06261126      -209112.557    -0.998
   8   2s1/2  1/2  -1   3     -48.06344707       209107.903     0.998
                                                     -4.654     0.000

   8   2p3/2 -3/2  -2   9     -40.11738832       -35187.199    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760642       -11718.790    -0.334
   8   2p1/2 -1/2   1   5     -40.75142101       -61893.326     0.332
   8   2p3/2  1/2  -2   3     -40.11782466        11739.112     0.332
   8   2p1/2  1/2   1   3     -40.75120760        61873.802    -0.331
   8   2p3/2  3/2  -2   3     -40.11804304        35186.413     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50013799       -29951.289    -1.000
   8   3s1/2  1/2  -1   3      -4.50209760        29953.317     1.000
                                                      2.029    -0.000

   8   3p3/2 -3/2  -2  14      -2.39252932        -4287.499    -1.000
   8   3p3/2 -1/2  -2   4      -2.39315360        -1400.401    -0.355
   8   3p1/2 -1/2   1   5      -2.47059117        -7597.000     0.355
   8   3p3/2  1/2  -2   4      -2.39378816         1460.255     0.311
   8   3p1/2  1/2   1   4      -2.46995369         7536.686    -0.311
   8   3p3/2  3/2  -2   3      -2.39443351         4287.957     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.749
                                      (S)            -2.761
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000188


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209392
                  INT       -0.0321209392     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000180039
                  INT       -0.0000180039     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004443
                  INT        0.0000004443     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280285635
                  INT       -0.0280285635     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000346420
                  INT       -0.0000346420     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000117253
                  INT       -0.0000117253     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043968
                  INT       -0.0032043968     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003898194
                  INT       -0.0003898194     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000082376
                  INT        0.0000082376     RAT   1.0000000000
 IT   4  charge   DNS        0.0133018862
                  INT        0.0133018862     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004893333
                  INT       -0.0004893333     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006910
                  INT       -0.0000006910     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984451
                  INT       -0.0326984451     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000185948
                  INT       -0.0000185948     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000153
                  INT       -0.0000000153     RAT   1.0000000014
 IT   6  charge   DNS       -0.0482351981
                  INT       -0.0482351981     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000938812
                  INT       -0.0000938812     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000027820
                  INT        0.0000027820     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396097123
                  INT       -0.0396097123     RAT   1.0000000000
 IT   7  spin     DNS        0.0000372810
                  INT        0.0000372810     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000085395
                  INT       -0.0000085395     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221143743
                  INT       -0.0221143743     RAT   1.0000000000
 IT   8  spin     DNS        0.0007333534
                  INT        0.0007333534     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000364550
                  INT       -0.0000364550     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999985575
 <SCF>:     TOTDOSEF    31.3325460977  TOTDOSEFX   31.3325460977

 <CHRDNS>:  TOTNOS       8.9999985575  DQ          -0.0000014425
 <CHRDNS>:  TOTDOS      31.3325460977  TOTDOSX     31.3325460977


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000144 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69873742


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.22 s      0.00
  p    1.6245   1.5356    0.0013  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0030   0.0001  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0050  -0.0000  -0.00017 -0.00000    -0.23 v+c   -0.22
 E_band         1.28614358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.26 s      0.09
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0741  -0.0010   0.00340 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0763  -0.0010   0.00339 -0.00005    -0.28 v+c   -0.19
 E_band         2.21300434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.62 s      0.59
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0459  -0.0060   0.00144  0.00009     0.04 cor    0.58
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0470  -0.0061   0.00144  0.00008    -0.58 v+c    0.01
 E_band         2.86275435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.09 s      1.39
  p    2.4968   0.7718   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0331  -0.0136  -0.00354  0.00012     0.10 cor    1.38
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0326  -0.0139  -0.00353  0.00012    -0.99 v+c    0.39
 E_band         3.49914783 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.17 s      0.00
  p    1.5604   1.5397    0.0015  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00014 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0004  -0.0002   0.00012  0.00000     0.17 v+c    0.17
 E_band         1.26768378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0008  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0297  -0.0003  -0.00134  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0309  -0.0005  -0.00136  0.00002    -0.06 v+c   -0.03
 E_band         2.16561952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.15 s     -0.26
  p    2.1073   0.7788    0.0009  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0516   0.0026  -0.00154 -0.00006    -0.03 cor   -0.26
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0529   0.0024  -0.00157 -0.00006     0.13 v+c   -0.13
 E_band         2.80905601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.61 s     -2.76
  p    2.0896   0.8112    0.0005   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2318   4.6075    0.0435   0.0272   0.00962 -0.00036    -0.25 cor   -2.75
  f    0.3544   0.0625   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.9070   6.1042    0.0443   0.0277   0.00961 -0.00036     1.35 v+c   -1.40
 E_band         3.45957794 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0018           -0.00005
 E_band         4.88608340 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679033437390     
 <SCF>:   QEL    21.898325755777261     
 <SCF>:   QEL    22.991718970182326     
 <SCF>:   QEL    24.070927570181212     
 <SCF>:   QEL    13.009003090848440     
 <SCF>:   QEL    21.932544971646895     
 <SCF>:   QEL    23.023730196604987     
 <SCF>:   QEL    24.104151273465771     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.0032D-05     B =  2.4099D-06
     rms-error for type  2:  V =  4.0614D-06     B =  8.0320D-06
     rms-error for type  3:  V =  3.2130D-06     B =  1.9200D-05
     rms-error for type  4:  V =  2.5268D-06     B =  4.7530D-05
     rms-error for type  5:  V =  1.5187D-05     B =  8.4927D-06
     rms-error for type  6:  V =  5.1726D-06     B =  1.9254D-05
     rms-error for type  7:  V =  4.8637D-06     B =  1.4879D-05
     rms-error for type  8:  V =  3.8016D-06     B =  6.2723D-05
     iter.  93     average:  V =  1.5187D-05     B =  6.2723D-05

     execution time for last iteration        11.940 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  93 ERR 0.152E-04 0.627E-04 EF  0.69874  0.00000 D  31.333 M   0.0018  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389297     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625072     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691673
          Ti     2  22   2  p  3/2     -31.268673     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408731     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645681     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290836     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929810      -345271.873    -0.997
   1   1s1/2  1/2  -1   2    -109.38929550       345271.875     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230280       -23338.529    -1.000
   1   2s1/2  1/2  -1   2      -6.75229991        23338.528     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307567        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307454        -1181.511    -0.333
   1   2p1/2 -1/2   1   5      -3.99539907        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307340         1181.303     0.333
   1   2p1/2  1/2   1   2      -3.99540020         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307227         3544.220     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    -355.62507260     -1761355.327    -0.992
   2   1s1/2  1/2  -1   1    -355.62507206      1761355.328     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585169      -154129.668    -0.999
   2   2s1/2  1/2  -1   2     -38.13583041       154129.782     0.999
                                                      0.113    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868161       -25846.390    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867595        -8615.756    -0.333
   2   2p1/2 -1/2   1   5     -31.69166982       -45067.703     0.332
   2   2p3/2  1/2  -2   3     -31.26867029         8615.177     0.333
   2   2p1/2  1/2   1   2     -31.69167538        45068.263    -0.332
   2   2p3/2  3/2  -2   2     -31.26866463        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277981       -21224.916    -1.000
   2   3s1/2  1/2  -1   3      -3.37271886        21224.891     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64063354        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061360         -990.111    -0.332
   2   3p1/2 -1/2   1   5      -1.68870752        -5187.537     0.332
   2   3p3/2  1/2  -2   3      -1.64059368          988.041     0.334
   2   3p1/2  1/2   1   3      -1.68872749         5189.613    -0.334
   2   3p3/2  3/2  -2   3      -1.64057377         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000038

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353745     -2023733.327    -0.991
   3   1s1/2  1/2  -1   1    -392.03353640      2023733.347     0.991
                                                      0.020    -0.000

   3   2s1/2 -1/2  -1   7     -42.98900404      -180157.545    -0.998
   3   2s1/2  1/2  -1   3     -42.98885464       180158.366     0.998
                                                      0.821    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304744       -30276.024    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300819       -10093.945    -0.333
   3   2p1/2 -1/2   1   5     -36.11326149       -53011.626     0.332
   3   2p3/2  1/2  -2   3     -35.59296896        10090.118     0.333
   3   2p1/2  1/2   1   3     -36.11329991        53015.312    -0.332
   3   2p3/2  3/2  -2   2     -35.59292972        30276.163     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93566324       -25390.406    -1.000
   3   3s1/2  1/2  -1   3      -3.93527515        25390.148     1.000
                                                     -0.257     0.000

   3   3p3/2 -3/2  -2  14      -2.01796209        -3599.810    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783501        -1206.235    -0.328
   3   3p1/2 -1/2   1   5      -2.07915014        -6316.718     0.328
   3   3p3/2  1/2  -2   3      -2.01770845         1193.731     0.339
   3   3p1/2  1/2   1   3      -2.07927708         6329.281    -0.339
   3   3p3/2  3/2  -2   3      -2.01758241         3599.749     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.581
                                      (S)             0.584
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000111

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577372     -2312159.688    -0.990
   4   1s1/2  1/2  -1   2    -430.20577062      2312159.757     0.990
                                                      0.069    -0.000

   4   2s1/2 -1/2  -1   7     -48.05124963      -209108.028    -0.998
   4   2s1/2  1/2  -1   3     -48.05083451       209110.335     0.998
                                                      2.307    -0.000

   4   2p3/2 -3/2  -2   9     -40.10583885       -35186.351    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573030       -11733.905    -0.332
   4   2p1/2 -1/2   1   5     -40.73921607       -61878.262     0.331
   4   2p3/2  1/2  -2   3     -40.10562179        11723.800     0.333
   4   2p1/2  1/2   1   3     -40.73932219        61887.971    -0.332
   4   2p3/2  3/2  -2   3     -40.10551332        35186.740     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49098930       -29941.322    -1.000
   4   3s1/2  1/2  -1   3      -4.49001345        29940.328     1.000
                                                     -0.994     0.000

   4   3p3/2 -3/2  -2  14      -2.38392272        -4284.783    -1.000
   4   3p3/2 -1/2  -2   4      -2.38360382        -1443.405    -0.322
   4   3p1/2 -1/2   1   5      -2.46000586        -7547.470     0.322
   4   3p3/2  1/2  -2   3      -2.38328757         1413.582     0.344
   4   3p1/2  1/2   1   3      -2.46032354         7577.517    -0.344
   4   3p3/2  3/2  -2   3      -2.38297391         4284.559     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.376
                                      (S)             1.382
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000112

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873042      -345274.856    -0.997
   5   1s1/2  1/2  -1   2    -109.40873142       345274.858     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666383       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666450        23349.227     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758133        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758155        -1182.239    -0.333
   5   2p1/2 -1/2   1   6      -4.00993255        -6010.077     0.333
   5   2p3/2  1/2  -2   2      -3.97758178         1182.281     0.333
   5   2p1/2  1/2   1   3      -4.00993233         6010.035    -0.333
   5   2p3/2  3/2  -2   2      -3.97758201         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568216     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568081      1761353.917     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818821      -154128.820    -0.999
   6   2s1/2  1/2  -1   2     -38.15818373       154128.838     0.999
                                                      0.018    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083850       -25845.940    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083713        -8615.384    -0.333
   6   2p1/2 -1/2   1   5     -31.71382609       -45067.095     0.332
   6   2p3/2  1/2  -2   2     -31.29083577         8615.244     0.333
   6   2p1/2  1/2   1   2     -31.71382745        45067.232    -0.332
   6   2p3/2  3/2  -2   2     -31.29083440        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989876       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988393        21253.745     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625642        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625115         -991.563    -0.333
   6   3p1/2 -1/2   1   5      -1.70449528        -5199.639     0.333
   6   3p3/2  1/2  -2   3      -1.65624589          991.018     0.334
   6   3p1/2  1/2   1   3      -1.70450052         5200.180    -0.333
   6   3p3/2  3/2  -2   3      -1.65624063         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000030

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314605     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314522      2023733.554     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00901352      -180158.235    -0.998
   7   2s1/2  1/2  -1   2     -43.00908190       180157.853     0.998
                                                     -0.382     0.000

   7   2p3/2 -3/2  -2   9     -35.61301606       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303384       -10091.127    -0.333
   7   2p1/2 -1/2   1   5     -36.13334105       -53014.097     0.332
   7   2p3/2  1/2  -2   3     -35.61305163        10092.861     0.333
   7   2p1/2  1/2   1   3     -36.13332365        53012.428    -0.332
   7   2p3/2  3/2  -2   2     -35.61306941        30275.950     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95206621       -25412.042    -1.000
   7   3s1/2  1/2  -1   3      -3.95224205        25412.173     1.000
                                                      0.131    -0.000

   7   3p3/2 -3/2  -2  14      -2.03332925        -3605.078    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338620        -1198.892    -0.336
   7   3p1/2 -1/2   1   5      -2.09499344        -6334.916     0.336
   7   3p3/2  1/2  -2   3      -2.03344325         1204.527     0.331
   7   3p1/2  1/2   1   3      -2.09493619         6329.249    -0.331
   7   3p3/2  3/2  -2   3      -2.03350041         3605.110     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.254
                                      (S)            -0.256
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000036

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850632     -2312162.049    -0.990
   8   1s1/2  1/2  -1   2    -430.21851044      2312161.913     0.990
                                                     -0.136     0.000

   8   2s1/2 -1/2  -1   7     -48.06261197      -209112.553    -0.998
   8   2s1/2  1/2  -1   3     -48.06344641       209107.907     0.998
                                                     -4.646     0.000

   8   2p3/2 -3/2  -2   9     -40.11738888       -35187.199    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760662       -11718.806    -0.334
   8   2p1/2 -1/2   1   5     -40.75142085       -61893.310     0.332
   8   2p3/2  1/2  -2   3     -40.11782450        11739.095     0.332
   8   2p1/2  1/2   1   3     -40.75120779        61873.818    -0.331
   8   2p3/2  3/2  -2   3     -40.11804252        35186.414     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50013959       -29951.290    -1.000
   8   3s1/2  1/2  -1   3      -4.50209599        29953.316     1.000
                                                      2.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.39253087        -4287.499    -1.000
   8   3p3/2 -1/2  -2   4      -2.39315415        -1400.446    -0.355
   8   3p1/2 -1/2   1   5      -2.47059061        -7596.954     0.355
   8   3p3/2  1/2  -2   4      -2.39378767         1460.203     0.311
   8   3p1/2  1/2   1   4      -2.46995417         7536.739    -0.311
   8   3p3/2  3/2  -2   3      -2.39443195         4287.957     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.745
                                      (S)            -2.757
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000188


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209476
                  INT       -0.0321209476     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000179721
                  INT       -0.0000179721     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004435
                  INT        0.0000004435     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280285215
                  INT       -0.0280285215     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000346559
                  INT       -0.0000346559     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000117030
                  INT       -0.0000117030     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043754
                  INT       -0.0032043754     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003888390
                  INT       -0.0003888390     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000082072
                  INT        0.0000082072     RAT   1.0000000000
 IT   4  charge   DNS        0.0133018819
                  INT        0.0133018819     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004882921
                  INT       -0.0004882921     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006915
                  INT       -0.0000006915     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984485
                  INT       -0.0326984485     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000185601
                  INT       -0.0000185601     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000151
                  INT       -0.0000000151     RAT   0.9999999990
 IT   6  charge   DNS       -0.0482351987
                  INT       -0.0482351987     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000936856
                  INT       -0.0000936856     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000027703
                  INT        0.0000027703     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396097337
                  INT       -0.0396097337     RAT   1.0000000000
 IT   7  spin     DNS        0.0000369980
                  INT        0.0000369980     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000085160
                  INT       -0.0000085160     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221144168
                  INT       -0.0221144168     RAT   1.0000000000
 IT   8  spin     DNS        0.0007319314
                  INT        0.0007319314     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000363904
                  INT       -0.0000363904     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996568
 <SCF>:     TOTDOSEF    31.3325325436  TOTDOSEFX   31.3325325436

 <CHRDNS>:  TOTNOS       8.9999996568  DQ          -0.0000003432
 <CHRDNS>:  TOTDOS      31.3325325436  TOTDOSX     31.3325325436


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000034 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873743


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.22 s      0.00
  p    1.6245   1.5356    0.0013  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0029   0.0001  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0050  -0.0000  -0.00017 -0.00000    -0.23 v+c   -0.22
 E_band         1.28614364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.26 s      0.09
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0739  -0.0010   0.00340 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0761  -0.0010   0.00339 -0.00005    -0.28 v+c   -0.19
 E_band         2.21300427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.62 s      0.58
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0458  -0.0059   0.00144  0.00009     0.04 cor    0.58
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0469  -0.0061   0.00144  0.00008    -0.58 v+c    0.01
 E_band         2.86275450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.09 s      1.38
  p    2.4968   0.7718   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0330  -0.0135  -0.00353  0.00012     0.10 cor    1.38
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0325  -0.0139  -0.00352  0.00012    -0.99 v+c    0.39
 E_band         3.49914800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.16 s      0.00
  p    1.5604   1.5397    0.0015  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00014 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0003  -0.0002   0.00012  0.00000     0.17 v+c    0.17
 E_band         1.26768381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0008  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0296  -0.0003  -0.00134  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0308  -0.0005  -0.00136  0.00002    -0.06 v+c   -0.03
 E_band         2.16561952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.15 s     -0.26
  p    2.1073   0.7788    0.0009  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0515   0.0026  -0.00154 -0.00006    -0.03 cor   -0.25
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0527   0.0024  -0.00156 -0.00006     0.13 v+c   -0.13
 E_band         2.80905589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.60 s     -2.76
  p    2.0896   0.8112    0.0005   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2318   4.6075    0.0433   0.0271   0.00961 -0.00036    -0.25 cor   -2.74
  f    0.3544   0.0625   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.9070   6.1042    0.0442   0.0276   0.00959 -0.00036     1.35 v+c   -1.40
 E_band         3.45957791 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0018           -0.00005
 E_band         4.88608346 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679175706937     
 <SCF>:   QEL    21.898325570520111     
 <SCF>:   QEL    22.991719141931970     
 <SCF>:   QEL    24.070927745768753     
 <SCF>:   QEL    13.009003112099137     
 <SCF>:   QEL    21.932544960650031     
 <SCF>:   QEL    23.023729958997894     
 <SCF>:   QEL    24.104151057750670     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  9.4876D-06     B =  2.3990D-06
     rms-error for type  2:  V =  5.4236D-06     B =  7.9268D-06
     rms-error for type  3:  V =  3.2359D-06     B =  1.7963D-05
     rms-error for type  4:  V =  2.7486D-06     B =  4.7183D-05
     rms-error for type  5:  V =  1.5982D-05     B =  8.2965D-06
     rms-error for type  6:  V =  4.3315D-06     B =  1.9081D-05
     rms-error for type  7:  V =  5.3708D-06     B =  1.4330D-05
     rms-error for type  8:  V =  2.8306D-06     B =  6.3029D-05
     iter.  94     average:  V =  1.5982D-05     B =  6.3029D-05

     execution time for last iteration        11.935 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  94 ERR 0.160E-04 0.630E-04 EF  0.69874  0.00000 D  31.333 M   0.0018  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389297     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625072     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268673     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408731     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929832      -345271.873    -0.997
   1   1s1/2  1/2  -1   2    -109.38929573       345271.875     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230286       -23338.529    -1.000
   1   2s1/2  1/2  -1   2      -6.75229997        23338.528     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307572        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307458        -1181.510    -0.333
   1   2p1/2 -1/2   1   5      -3.99539911        -6005.659     0.333
   1   2p3/2  1/2  -2   2      -3.96307345         1181.303     0.333
   1   2p1/2  1/2   1   2      -3.99540025         6005.867    -0.333
   1   2p3/2  3/2  -2   2      -3.96307232         3544.220     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    -355.62507211     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62507156      1761355.328     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585152      -154129.668    -0.999
   2   2s1/2  1/2  -1   2     -38.13583020       154129.781     0.999
                                                      0.114    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868141       -25846.390    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867574        -8615.757    -0.333
   2   2p1/2 -1/2   1   5     -31.69166960       -45067.702     0.332
   2   2p3/2  1/2  -2   3     -31.26867007         8615.176     0.333
   2   2p1/2  1/2   1   2     -31.69167516        45068.263    -0.332
   2   2p3/2  3/2  -2   2     -31.26866440        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277983       -21224.915    -1.000
   2   3s1/2  1/2  -1   3      -3.37271873        21224.891     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64063357        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061358         -990.114    -0.332
   2   3p1/2 -1/2   1   5      -1.68870745        -5187.534     0.332
   2   3p3/2  1/2  -2   3      -1.64059361          988.039     0.334
   2   3p1/2  1/2   1   3      -1.68872747         5189.615    -0.334
   2   3p3/2  3/2  -2   3      -1.64057366         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.091
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000039

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353710     -2023733.326    -0.991
   3   1s1/2  1/2  -1   1    -392.03353605      2023733.346     0.991
                                                      0.020    -0.000

   3   2s1/2 -1/2  -1   7     -42.98900382      -180157.546    -0.998
   3   2s1/2  1/2  -1   3     -42.98885474       180158.364     0.998
                                                      0.819    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304722       -30276.024    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300806       -10093.941    -0.333
   3   2p1/2 -1/2   1   5     -36.11326144       -53011.630     0.332
   3   2p3/2  1/2  -2   3     -35.59296891        10090.123     0.333
   3   2p1/2  1/2   1   3     -36.11329978        53015.308    -0.332
   3   2p3/2  3/2  -2   2     -35.59292976        30276.162     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93566280       -25390.405    -1.000
   3   3s1/2  1/2  -1   3      -3.93527555        25390.149     1.000
                                                     -0.257     0.000

   3   3p3/2 -3/2  -2  14      -2.01796166        -3599.810    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783485        -1206.221    -0.328
   3   3p1/2 -1/2   1   5      -2.07915025        -6316.731     0.328
   3   3p3/2  1/2  -2   3      -2.01770856         1193.744     0.339
   3   3p1/2  1/2   1   3      -2.07927692         6329.267    -0.339
   3   3p3/2  3/2  -2   3      -2.01758280         3599.749     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.579
                                      (S)             0.583
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000111

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577345     -2312159.688    -0.990
   4   1s1/2  1/2  -1   2    -430.20577035      2312159.756     0.990
                                                      0.069    -0.000

   4   2s1/2 -1/2  -1   7     -48.05124915      -209108.031    -0.998
   4   2s1/2  1/2  -1   3     -48.05083502       209110.332     0.998
                                                      2.301    -0.000

   4   2p3/2 -3/2  -2   9     -40.10583846       -35186.351    -0.998
   4   2p3/2 -1/2  -2   3     -40.10573017       -11733.893    -0.332
   4   2p1/2 -1/2   1   5     -40.73921619       -61878.273     0.331
   4   2p3/2  1/2  -2   3     -40.10562192        11723.812     0.333
   4   2p1/2  1/2   1   3     -40.73932206        61887.959    -0.332
   4   2p3/2  3/2  -2   3     -40.10551370        35186.740     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49098811       -29941.321    -1.000
   4   3s1/2  1/2  -1   3      -4.49001460        29940.329     1.000
                                                     -0.991     0.000

   4   3p3/2 -3/2  -2  14      -2.38392156        -4284.782    -1.000
   4   3p3/2 -1/2  -2   4      -2.38360343        -1443.368    -0.322
   4   3p1/2 -1/2   1   5      -2.46000621        -7547.507     0.322
   4   3p3/2  1/2  -2   3      -2.38328794         1413.616     0.344
   4   3p1/2  1/2   1   3      -2.46032313         7577.482    -0.344
   4   3p3/2  3/2  -2   3      -2.38297503         4284.559     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.373
                                      (S)             1.379
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000112

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873064      -345274.857    -0.997
   5   1s1/2  1/2  -1   2    -109.40873164       345274.859     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666382       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666448        23349.227     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758131        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758153        -1182.239    -0.333
   5   2p1/2 -1/2   1   6      -4.00993253        -6010.077     0.333
   5   2p3/2  1/2  -2   2      -3.97758176         1182.280     0.333
   5   2p1/2  1/2   1   3      -4.00993230         6010.035    -0.333
   5   2p3/2  3/2  -2   2      -3.97758198         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568230     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568095      1761353.917     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818822      -154128.821    -0.999
   6   2s1/2  1/2  -1   2     -38.15818381       154128.839     0.999
                                                      0.018    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083853       -25845.940    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083718        -8615.383    -0.333
   6   2p1/2 -1/2   1   5     -31.71382615       -45067.096     0.332
   6   2p3/2  1/2  -2   2     -31.29083583         8615.245     0.333
   6   2p1/2  1/2   1   2     -31.71382749        45067.232    -0.332
   6   2p3/2  3/2  -2   2     -31.29083448        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989862       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988400        21253.745     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625629        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625109         -991.560    -0.333
   6   3p1/2 -1/2   1   5      -1.70449529        -5199.643     0.333
   6   3p3/2  1/2  -2   3      -1.65624590          991.021     0.334
   6   3p1/2  1/2   1   3      -1.70450046         5200.177    -0.333
   6   3p3/2  3/2  -2   3      -1.65624070         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000030

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314624     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314541      2023733.554     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00901381      -180158.234    -0.998
   7   2s1/2  1/2  -1   2     -43.00908188       180157.854     0.998
                                                     -0.380     0.000

   7   2p3/2 -3/2  -2   9     -35.61301632       -30276.014    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303403       -10091.131    -0.333
   7   2p1/2 -1/2   1   5     -36.13334116       -53014.093     0.332
   7   2p3/2  1/2  -2   3     -35.61305173        10092.857     0.333
   7   2p1/2  1/2   1   3     -36.13332384        53012.432    -0.332
   7   2p3/2  3/2  -2   2     -35.61306944        30275.950     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95206659       -25412.042    -1.000
   7   3s1/2  1/2  -1   3      -3.95224164        25412.172     1.000
                                                      0.130    -0.000

   7   3p3/2 -3/2  -2  14      -2.03332962        -3605.078    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338631        -1198.904    -0.336
   7   3p1/2 -1/2   1   5      -2.09499330        -6334.903     0.336
   7   3p3/2  1/2  -2   3      -2.03344311         1204.514     0.331
   7   3p1/2  1/2   1   3      -2.09493630         6329.261    -0.331
   7   3p3/2  3/2  -2   3      -2.03350002         3605.110     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: -0.00000036

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850614     -2312162.049    -0.990
   8   1s1/2  1/2  -1   2    -430.21851025      2312161.913     0.990
                                                     -0.136     0.000

   8   2s1/2 -1/2  -1   7     -48.06261278      -209112.548    -0.998
   8   2s1/2  1/2  -1   3     -48.06344565       209107.911     0.998
                                                     -4.637     0.000

   8   2p3/2 -3/2  -2   9     -40.11738950       -35187.198    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760683       -11718.825    -0.334
   8   2p1/2 -1/2   1   5     -40.75142066       -61893.292     0.332
   8   2p3/2  1/2  -2   3     -40.11782430        11739.076     0.332
   8   2p1/2  1/2   1   3     -40.75120800        61873.836    -0.331
   8   2p3/2  3/2  -2   3     -40.11804192        35186.415     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50014141       -29951.292    -1.000
   8   3s1/2  1/2  -1   3      -4.50209416        29953.314     1.000
                                                      2.022    -0.000

   8   3p3/2 -3/2  -2  14      -2.39253264        -4287.499    -1.000
   8   3p3/2 -1/2  -2   4      -2.39315478        -1400.498    -0.355
   8   3p1/2 -1/2   1   5      -2.47058997        -7596.902     0.355
   8   3p3/2  1/2  -2   4      -2.39378712         1460.143     0.311
   8   3p1/2  1/2   1   4      -2.46995472         7536.799    -0.311
   8   3p3/2  3/2  -2   3      -2.39443018         4287.957     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.740
                                      (S)            -2.751
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000188


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209501
                  INT       -0.0321209501     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000179421
                  INT       -0.0000179421     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004426
                  INT        0.0000004426     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280285014
                  INT       -0.0280285014     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000346479
                  INT       -0.0000346479     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000116776
                  INT       -0.0000116776     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043753
                  INT       -0.0032043753     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003880293
                  INT       -0.0003880293     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000081885
                  INT        0.0000081885     RAT   1.0000000000
 IT   4  charge   DNS        0.0133018835
                  INT        0.0133018835     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004872739
                  INT       -0.0004872739     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006875
                  INT       -0.0000006875     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984485
                  INT       -0.0326984485     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000185258
                  INT       -0.0000185258     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000153
                  INT       -0.0000000153     RAT   0.9999999981
 IT   6  charge   DNS       -0.0482351970
                  INT       -0.0482351970     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000935032
                  INT       -0.0000935032     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000027614
                  INT        0.0000027614     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396097378
                  INT       -0.0396097378     RAT   1.0000000000
 IT   7  spin     DNS        0.0000367863
                  INT        0.0000367863     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000084934
                  INT       -0.0000084934     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221144310
                  INT       -0.0221144310     RAT   1.0000000000
 IT   8  spin     DNS        0.0007304626
                  INT        0.0007304626     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000363200
                  INT       -0.0000363200     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998489
 <SCF>:     TOTDOSEF    31.3325293016  TOTDOSEFX   31.3325293016

 <CHRDNS>:  TOTNOS       8.9999998489  DQ          -0.0000001511
 <CHRDNS>:  TOTDOS      31.3325293016  TOTDOSX     31.3325293016


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000015 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873743


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.22 s      0.00
  p    1.6245   1.5356    0.0013  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0029   0.0001  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00005  0.00000   -0.00
 sum   3.6842   2.9717    0.0050  -0.0000  -0.00017 -0.00000    -0.22 v+c   -0.22
 E_band         1.28614367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.26 s      0.09
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0738  -0.0010   0.00339 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0759  -0.0010   0.00338 -0.00005    -0.28 v+c   -0.19
 E_band         2.21300431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.61 s      0.58
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0457  -0.0059   0.00144  0.00009     0.04 cor    0.58
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0468  -0.0061   0.00144  0.00008    -0.57 v+c    0.01
 E_band         2.86275443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.08 s      1.38
  p    2.4968   0.7718   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0329  -0.0135  -0.00352  0.00012     0.10 cor    1.37
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0324  -0.0139  -0.00351  0.00012    -0.98 v+c    0.39
 E_band         3.49914803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.16 s      0.00
  p    1.5604   1.5397    0.0015  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00014 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0003  -0.0002   0.00012  0.00000     0.17 v+c    0.17
 E_band         1.26768376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0008  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0296  -0.0003  -0.00133  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  15.2743   3.9325    0.0307  -0.0005  -0.00136  0.00002    -0.06 v+c   -0.03
 E_band         2.16561949 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.15 s     -0.25
  p    2.1073   0.7788    0.0009  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0514   0.0026  -0.00154 -0.00006    -0.03 cor   -0.25
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0526   0.0024  -0.00156 -0.00006     0.13 v+c   -0.13
 E_band         2.80905593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.60 s     -2.75
  p    2.0896   0.8112    0.0005   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2318   4.6075    0.0433   0.0271   0.00959 -0.00036    -0.25 cor   -2.74
  f    0.3544   0.0625   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.9070   6.1042    0.0441   0.0276   0.00957 -0.00036     1.34 v+c   -1.40
 E_band         3.45957801 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0018           -0.00005
 E_band         4.88608349 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679273212379     
 <SCF>:   QEL    21.898325623913369     
 <SCF>:   QEL    22.991718990762212     
 <SCF>:   QEL    24.070927736465940     
 <SCF>:   QEL    13.009002849896916     
 <SCF>:   QEL    21.932544918311283     
 <SCF>:   QEL    23.023730030168689     
 <SCF>:   QEL    24.104151111911680     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107339

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  8.5057D-06     B =  2.1781D-06
     rms-error for type  2:  V =  4.3984D-06     B =  7.3664D-06
     rms-error for type  3:  V =  3.1630D-06     B =  1.7636D-05
     rms-error for type  4:  V =  2.4676D-06     B =  4.6552D-05
     rms-error for type  5:  V =  1.2068D-05     B =  7.9813D-06
     rms-error for type  6:  V =  3.8812D-06     B =  1.8282D-05
     rms-error for type  7:  V =  4.2230D-06     B =  1.4035D-05
     rms-error for type  8:  V =  2.5665D-06     B =  6.3261D-05
     iter.  95     average:  V =  1.2068D-05     B =  6.3261D-05

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  95 ERR 0.121E-04 0.633E-04 EF  0.69874  0.00000 D  31.333 M   0.0018  -0.0001
     ETOT      -3090.30107339    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389298     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408732     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218507     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929957      -345271.876    -0.997
   1   1s1/2  1/2  -1   2    -109.38929700       345271.878     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230321       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230035        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307601        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307489        -1181.509    -0.333
   1   2p1/2 -1/2   1   5      -3.99539943        -6005.660     0.333
   1   2p3/2  1/2  -2   2      -3.96307377         1181.304     0.333
   1   2p1/2  1/2   1   2      -3.99540055         6005.866    -0.333
   1   2p3/2  3/2  -2   2      -3.96307265         3544.220     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    -355.62506925     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506874      1761355.326     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585047      -154129.665    -0.999
   2   2s1/2  1/2  -1   2     -38.13582899       154129.779     0.999
                                                      0.115    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868015       -25846.389    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867445        -8615.759    -0.333
   2   2p1/2 -1/2   1   5     -31.69166825       -45067.699     0.332
   2   2p3/2  1/2  -2   3     -31.26866874         8615.174     0.333
   2   2p1/2  1/2   1   2     -31.69167385        45068.264    -0.332
   2   2p3/2  3/2  -2   2     -31.26866303        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277977       -21224.914    -1.000
   2   3s1/2  1/2  -1   3      -3.37271816        21224.889     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64063355        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061338         -990.122    -0.332
   2   3p1/2 -1/2   1   5      -1.68870708        -5187.524     0.332
   2   3p3/2  1/2  -2   3      -1.64059324          988.030     0.334
   2   3p1/2  1/2   1   3      -1.68872726         5189.624    -0.334
   2   3p3/2  3/2  -2   3      -1.64057311         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000039

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353518     -2023733.324    -0.991
   3   1s1/2  1/2  -1   1    -392.03353415      2023733.344     0.991
                                                      0.020    -0.000

   3   2s1/2 -1/2  -1   7     -42.98900183      -180157.553    -0.998
   3   2s1/2  1/2  -1   3     -42.98885615       180158.353     0.998
                                                      0.800    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304542       -30276.025    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300716       -10093.897    -0.333
   3   2p1/2 -1/2   1   5     -36.11326141       -53011.671     0.332
   3   2p3/2  1/2  -2   3     -35.59296890        10090.166     0.333
   3   2p1/2  1/2   1   3     -36.11329888        53015.265    -0.332
   3   2p3/2  3/2  -2   2     -35.59293065        30276.160     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93565827       -25390.402    -1.000
   3   3s1/2  1/2  -1   3      -3.93527987        25390.151     1.000
                                                     -0.250     0.000

   3   3p3/2 -3/2  -2  14      -2.01795722        -3599.809    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783332        -1206.076    -0.328
   3   3p1/2 -1/2   1   5      -2.07915157        -6316.877     0.328
   3   3p3/2  1/2  -2   3      -2.01770992         1193.884     0.339
   3   3p1/2  1/2   1   3      -2.07927534         6329.126    -0.338
   3   3p3/2  3/2  -2   3      -2.01758701         3599.750     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.566
                                      (S)             0.569
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000109

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577195     -2312159.685    -0.990
   4   1s1/2  1/2  -1   2    -430.20576886      2312159.753     0.990
                                                      0.068    -0.000

   4   2s1/2 -1/2  -1   7     -48.05124554      -209108.050    -0.998
   4   2s1/2  1/2  -1   3     -48.05083872       209110.311     0.998
                                                      2.260    -0.000

   4   2p3/2 -3/2  -2   9     -40.10583553       -35186.354    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572915       -11733.804    -0.332
   4   2p1/2 -1/2   1   5     -40.73921705       -61878.358     0.331
   4   2p3/2  1/2  -2   3     -40.10562280        11723.901     0.333
   4   2p1/2  1/2   1   3     -40.73932105        61887.874    -0.332
   4   2p3/2  3/2  -2   3     -40.10551649        35186.736     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49097935       -29941.311    -1.000
   4   3s1/2  1/2  -1   3      -4.49002309        29940.337     1.000
                                                     -0.974     0.000

   4   3p3/2 -3/2  -2  14      -2.38391304        -4284.780    -1.000
   4   3p3/2 -1/2  -2   4      -2.38360060        -1443.095    -0.322
   4   3p1/2 -1/2   1   5      -2.46000880        -7547.782     0.322
   4   3p3/2  1/2  -2   3      -2.38329071         1413.871     0.344
   4   3p1/2  1/2   1   3      -2.46032010         7577.225    -0.344
   4   3p3/2  3/2  -2   3      -2.38298330         4284.561     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.348
                                      (S)             1.354
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000109

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873197      -345274.860    -0.997
   5   1s1/2  1/2  -1   2    -109.40873293       345274.862     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666389       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666453        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758134        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758156        -1182.240    -0.333
   5   2p1/2 -1/2   1   6      -4.00993254        -6010.075     0.333
   5   2p3/2  1/2  -2   2      -3.97758177         1182.279     0.333
   5   2p1/2  1/2   1   3      -4.00993233         6010.036    -0.333
   5   2p3/2  3/2  -2   2      -3.97758198         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568295     -1761353.911    -0.992
   6   1s1/2  1/2  -1   2    -355.64568162      1761353.918     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818820      -154128.823    -0.999
   6   2s1/2  1/2  -1   2     -38.15818405       154128.840     0.999
                                                      0.016    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083860       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083732        -8615.380    -0.333
   6   2p1/2 -1/2   1   5     -31.71382637       -45067.100     0.332
   6   2p3/2  1/2  -2   2     -31.29083604         8615.249     0.333
   6   2p1/2  1/2   1   2     -31.71382764        45067.228    -0.332
   6   2p3/2  3/2  -2   2     -31.29083477        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989795       -21253.734    -1.000
   6   3s1/2  1/2  -1   3      -3.38988416        21253.744     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625565        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625073         -991.545    -0.333
   6   3p1/2 -1/2   1   5      -1.70449521        -5199.657     0.333
   6   3p3/2  1/2  -2   3      -1.65624582          991.035     0.334
   6   3p1/2  1/2   1   3      -1.70450010         5200.162    -0.333
   6   3p3/2  3/2  -2   3      -1.65624091         2973.872     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:  0.00000029

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314713     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314632      2023733.555     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00901571      -180158.229    -0.998
   7   2s1/2  1/2  -1   2     -43.00908121       180157.863     0.998
                                                     -0.366     0.000

   7   2p3/2 -3/2  -2   9     -35.61301799       -30276.014    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303503       -10091.164    -0.333
   7   2p1/2 -1/2   1   5     -36.13334150       -53014.062     0.332
   7   2p3/2  1/2  -2   3     -35.61305206        10092.825     0.333
   7   2p1/2  1/2   1   3     -36.13332483        53012.464    -0.332
   7   2p3/2  3/2  -2   2     -35.61306909        30275.951     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95206976       -25412.044    -1.000
   7   3s1/2  1/2  -1   3      -3.95223817        25412.170     1.000
                                                      0.126    -0.000

   7   3p3/2 -3/2  -2  14      -2.03333272        -3605.079    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338726        -1199.010    -0.336
   7   3p1/2 -1/2   1   5      -2.09499207        -6334.797     0.335
   7   3p3/2  1/2  -2   3      -2.03344190         1204.407     0.331
   7   3p1/2  1/2   1   3      -2.09493724         6329.369    -0.331
   7   3p3/2  3/2  -2   3      -2.03349664         3605.110     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.243
                                      (S)            -0.245
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000034

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850514     -2312162.045    -0.990
   8   1s1/2  1/2  -1   2    -430.21850916      2312161.911     0.990
                                                     -0.134     0.000

   8   2s1/2 -1/2  -1   7     -48.06261832      -209112.518    -0.998
   8   2s1/2  1/2  -1   3     -48.06344030       209107.941     0.998
                                                     -4.577     0.000

   8   2p3/2 -3/2  -2   9     -40.11739379       -35187.193    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760828       -11718.957    -0.334
   8   2p1/2 -1/2   1   5     -40.75141928       -61893.165     0.332
   8   2p3/2  1/2  -2   3     -40.11782290        11738.943     0.332
   8   2p1/2  1/2   1   3     -40.75120940        61873.964    -0.331
   8   2p3/2  3/2  -2   3     -40.11803767        35186.420     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50015409       -29951.305    -1.000
   8   3s1/2  1/2  -1   3      -4.50208140        29953.300     1.000
                                                      1.995    -0.000

   8   3p3/2 -3/2  -2  14      -2.39254496        -4287.502    -1.000
   8   3p3/2 -1/2  -2   4      -2.39315913        -1400.859    -0.355
   8   3p1/2 -1/2   1   5      -2.47058553        -7596.538     0.354
   8   3p3/2  1/2  -2   4      -2.39378323         1459.727     0.311
   8   3p1/2  1/2   1   4      -2.46995855         7537.219    -0.311
   8   3p3/2  3/2  -2   3      -2.39441778         4287.953     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.704
                                      (S)            -2.716
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000185


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209519
                  INT       -0.0321209519     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000177163
                  INT       -0.0000177163     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004363
                  INT        0.0000004363     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280284736
                  INT       -0.0280284736     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000346420
                  INT       -0.0000346420     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000115010
                  INT       -0.0000115010     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043832
                  INT       -0.0032043832     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003816104
                  INT       -0.0003816104     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000080178
                  INT        0.0000080178     RAT   1.0000000000
 IT   4  charge   DNS        0.0133019559
                  INT        0.0133019559     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004797537
                  INT       -0.0004797537     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006718
                  INT       -0.0000006718     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984441
                  INT       -0.0326984441     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000182728
                  INT       -0.0000182728     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000155
                  INT       -0.0000000155     RAT   0.9999999982
 IT   6  charge   DNS       -0.0482351741
                  INT       -0.0482351741     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000921300
                  INT       -0.0000921300     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000026885
                  INT        0.0000026885     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396097506
                  INT       -0.0396097506     RAT   1.0000000000
 IT   7  spin     DNS        0.0000350440
                  INT        0.0000350440     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000083258
                  INT       -0.0000083258     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221145119
                  INT       -0.0221145119     RAT   1.0000000000
 IT   8  spin     DNS        0.0007198450
                  INT        0.0007198450     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000358209
                  INT       -0.0000358209     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999983361
 <SCF>:     TOTDOSEF    31.3325367277  TOTDOSEFX   31.3325367277

 <CHRDNS>:  TOTNOS       8.9999983361  DQ          -0.0000016639
 <CHRDNS>:  TOTDOS      31.3325367277  TOTDOSX     31.3325367277


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000166 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69873749


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.22 s      0.00
  p    1.6245   1.5356    0.0013  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0029   0.0001  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0049  -0.0000  -0.00017 -0.00000    -0.22 v+c   -0.22
 E_band         1.28614401 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.26 s      0.09
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0726  -0.0010   0.00334 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0748  -0.0010   0.00333 -0.00005    -0.28 v+c   -0.18
 E_band         2.21300453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.60 s      0.57
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0451  -0.0058   0.00143  0.00008     0.04 cor    0.57
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3147   4.9917   -0.0462  -0.0060   0.00143  0.00008    -0.56 v+c    0.00
 E_band         2.86275469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.07 s      1.35
  p    2.4968   0.7718   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1889   4.5998    0.0323  -0.0133  -0.00345  0.00012     0.10 cor    1.35
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0318  -0.0136  -0.00344  0.00012    -0.97 v+c    0.38
 E_band         3.49914848 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.16 s      0.00
  p    1.5604   1.5397    0.0015  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00013 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0003  -0.0002   0.00012  0.00000     0.16 v+c    0.17
 E_band         1.26768371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0008  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0290  -0.0003  -0.00131  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0301  -0.0005  -0.00133  0.00002    -0.06 v+c   -0.03
 E_band         2.16561934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.14 s     -0.24
  p    2.1073   0.7788    0.0009  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1904   3.5855    0.0504   0.0025  -0.00151 -0.00006    -0.03 cor   -0.24
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0517   0.0023  -0.00154 -0.00006     0.12 v+c   -0.12
 E_band         2.80905579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.58 s     -2.72
  p    2.0896   0.8112    0.0005   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2318   4.6075    0.0425   0.0267   0.00947 -0.00036    -0.25 cor   -2.70
  f    0.3544   0.0625   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.9070   6.1042    0.0433   0.0272   0.00945 -0.00036     1.33 v+c   -1.38
 E_band         3.45957834 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0018           -0.00005
 E_band         4.88608380 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680067132812     
 <SCF>:   QEL    21.898325809055383     
 <SCF>:   QEL    22.991719061640584     
 <SCF>:   QEL    24.070927884145991     
 <SCF>:   QEL    13.009002041725449     
 <SCF>:   QEL    21.932544585609616     
 <SCF>:   QEL    23.023729706977910     
 <SCF>:   QEL    24.104150710042934     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107340

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.2371D-06     B =  1.5768D-06
     rms-error for type  2:  V =  2.5093D-06     B =  4.7404D-06
     rms-error for type  3:  V =  4.3328D-06     B =  1.2683D-05
     rms-error for type  4:  V =  1.6938D-06     B =  4.2887D-05
     rms-error for type  5:  V =  4.8471D-06     B =  6.1068D-06
     rms-error for type  6:  V =  1.6272D-06     B =  1.4416D-05
     rms-error for type  7:  V =  9.8125D-07     B =  1.1156D-05
     rms-error for type  8:  V =  3.6919D-06     B =  6.5122D-05
     iter.  96     average:  V =  5.2371D-06     B =  6.5122D-05

     execution time for last iteration        11.930 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  96 ERR 0.524E-05 0.651E-04 EF  0.69874  0.00000 D  31.333 M   0.0018  -0.0001
     ETOT      -3090.30107340    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135839     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691670
          Ti     2  22   2  p  3/2     -31.268671     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094964
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930025      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38929769       345271.879     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230338       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230054        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307616        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307504        -1181.509    -0.333
   1   2p1/2 -1/2   1   5      -3.99539959        -6005.661     0.333
   1   2p3/2  1/2  -2   2      -3.96307393         1181.304     0.333
   1   2p1/2  1/2   1   2      -3.99540071         6005.865    -0.333
   1   2p3/2  3/2  -2   2      -3.96307282         3544.220     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    -355.62506793     -1761355.323    -0.992
   2   1s1/2  1/2  -1   1    -355.62506744      1761355.325     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585004      -154129.663    -0.999
   2   2s1/2  1/2  -1   2     -38.13582848       154129.779     0.999
                                                      0.115    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867962       -25846.389    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867389        -8615.759    -0.333
   2   2p1/2 -1/2   1   5     -31.69166768       -45067.698     0.332
   2   2p3/2  1/2  -2   3     -31.26866817         8615.173     0.333
   2   2p1/2  1/2   1   2     -31.69167329        45068.264    -0.332
   2   2p3/2  3/2  -2   2     -31.26866244        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277978       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271788        21224.888     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64063357        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061331         -990.127    -0.332
   2   3p1/2 -1/2   1   5      -1.68870690        -5187.519     0.332
   2   3p3/2  1/2  -2   3      -1.64059307          988.024     0.334
   2   3p1/2  1/2   1   3      -1.68872719         5189.628    -0.334
   2   3p3/2  3/2  -2   3      -1.64057284         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000039

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353417     -2023733.323    -0.991
   3   1s1/2  1/2  -1   1    -392.03353314      2023733.343     0.991
                                                      0.020    -0.000

   3   2s1/2 -1/2  -1   7     -42.98900068      -180157.557    -0.998
   3   2s1/2  1/2  -1   3     -42.98885697       180158.347     0.998
                                                      0.789    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304440       -30276.026    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300665       -10093.872    -0.333
   3   2p1/2 -1/2   1   5     -36.11326141       -53011.694     0.332
   3   2p3/2  1/2  -2   3     -35.59296891        10090.191     0.333
   3   2p1/2  1/2   1   3     -36.11329837        53015.240    -0.332
   3   2p3/2  3/2  -2   2     -35.59293117        30276.159     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93565565       -25390.400    -1.000
   3   3s1/2  1/2  -1   3      -3.93528236        25390.153     1.000
                                                     -0.247     0.000

   3   3p3/2 -3/2  -2  14      -2.01795465        -3599.808    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783243        -1205.992    -0.328
   3   3p1/2 -1/2   1   5      -2.07915232        -6316.961     0.328
   3   3p3/2  1/2  -2   3      -2.01771070         1193.965     0.338
   3   3p1/2  1/2   1   3      -2.07927442         6329.045    -0.338
   3   3p3/2  3/2  -2   3      -2.01758945         3599.750     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.559
                                      (S)             0.562
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000107

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577113     -2312159.683    -0.990
   4   1s1/2  1/2  -1   2    -430.20576806      2312159.750     0.990
                                                      0.067    -0.000

   4   2s1/2 -1/2  -1   7     -48.05124332      -209108.062    -0.998
   4   2s1/2  1/2  -1   3     -48.05084094       209110.298     0.998
                                                      2.236    -0.000

   4   2p3/2 -3/2  -2   9     -40.10583373       -35186.356    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572851       -11733.749    -0.332
   4   2p1/2 -1/2   1   5     -40.73921755       -61878.410     0.331
   4   2p3/2  1/2  -2   3     -40.10562333        11723.954     0.333
   4   2p1/2  1/2   1   3     -40.73932042        61887.821    -0.332
   4   2p3/2  3/2  -2   3     -40.10551817        35186.734     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49097402       -29941.305    -1.000
   4   3s1/2  1/2  -1   3      -4.49002826        29940.342     1.000
                                                     -0.964     0.000

   4   3p3/2 -3/2  -2  14      -2.38390786        -4284.779    -1.000
   4   3p3/2 -1/2  -2   4      -2.38359888        -1442.928    -0.322
   4   3p1/2 -1/2   1   5      -2.46001038        -7547.949     0.322
   4   3p3/2  1/2  -2   3      -2.38329239         1414.025     0.344
   4   3p1/2  1/2   1   3      -2.46031826         7577.069    -0.344
   4   3p3/2  3/2  -2   3      -2.38298833         4284.562     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.333
                                      (S)             1.339
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000108

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873275      -345274.861    -0.997
   5   1s1/2  1/2  -1   2    -109.40873369       345274.863     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666399       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666460        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758142        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758163        -1182.241    -0.333
   5   2p1/2 -1/2   1   6      -4.00993261        -6010.075     0.333
   5   2p3/2  1/2  -2   2      -3.97758184         1182.279     0.333
   5   2p1/2  1/2   1   3      -4.00993240         6010.037    -0.333
   5   2p3/2  3/2  -2   2      -3.97758204         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568332     -1761353.912    -0.992
   6   1s1/2  1/2  -1   2    -355.64568201      1761353.918     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818821      -154128.825    -0.999
   6   2s1/2  1/2  -1   2     -38.15818423       154128.840     0.999
                                                      0.015    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083866       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083743        -8615.377    -0.333
   6   2p1/2 -1/2   1   5     -31.71382653       -45067.103     0.332
   6   2p3/2  1/2  -2   2     -31.29083620         8615.251     0.333
   6   2p1/2  1/2   1   2     -31.71382775        45067.227    -0.332
   6   2p3/2  3/2  -2   2     -31.29083496        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989757       -21253.733    -1.000
   6   3s1/2  1/2  -1   3      -3.38988429        21253.743     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625527        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625053         -991.536    -0.333
   6   3p1/2 -1/2   1   5      -1.70449518        -5199.666     0.333
   6   3p3/2  1/2  -2   3      -1.65624579          991.044     0.333
   6   3p1/2  1/2   1   3      -1.70449989         5200.153    -0.333
   6   3p3/2  3/2  -2   3      -1.65624105         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000028

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314760     -2023733.560    -0.991
   7   1s1/2  1/2  -1   1    -392.05314680      2023733.555     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00901681      -180158.225    -0.998
   7   2s1/2  1/2  -1   2     -43.00908080       180157.868     0.998
                                                     -0.358     0.000

   7   2p3/2 -3/2  -2   9     -35.61301895       -30276.013    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303559       -10091.183    -0.333
   7   2p1/2 -1/2   1   5     -36.13334167       -53014.044     0.332
   7   2p3/2  1/2  -2   3     -35.61305223        10092.806     0.333
   7   2p1/2  1/2   1   3     -36.13332539        53012.483    -0.332
   7   2p3/2  3/2  -2   2     -35.61306887        30275.952     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95207164       -25412.045    -1.000
   7   3s1/2  1/2  -1   3      -3.95223615        25412.168     1.000
                                                      0.123    -0.000

   7   3p3/2 -3/2  -2  14      -2.03333456        -3605.079    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338784        -1199.072    -0.336
   7   3p1/2 -1/2   1   5      -2.09499137        -6334.734     0.335
   7   3p3/2  1/2  -2   3      -2.03344121         1204.344     0.331
   7   3p1/2  1/2   1   3      -2.09493781         6329.433    -0.331
   7   3p3/2  3/2  -2   3      -2.03349468         3605.109     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.238
                                      (S)            -0.239
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000033

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850449     -2312162.043    -0.990
   8   1s1/2  1/2  -1   2    -430.21850847      2312161.911     0.990
                                                     -0.133     0.000

   8   2s1/2 -1/2  -1   7     -48.06262165      -209112.499    -0.998
   8   2s1/2  1/2  -1   3     -48.06343690       209107.959     0.998
                                                     -4.540     0.000

   8   2p3/2 -3/2  -2   9     -40.11739635       -35187.189    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760908       -11719.039    -0.334
   8   2p1/2 -1/2   1   5     -40.75141833       -61893.086     0.332
   8   2p3/2  1/2  -2   3     -40.11782194        11738.861     0.332
   8   2p1/2  1/2   1   3     -40.75121017        61874.042    -0.331
   8   2p3/2  3/2  -2   3     -40.11803495        35186.423     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50016191       -29951.312    -1.000
   8   3s1/2  1/2  -1   3      -4.50207349        29953.291     1.000
                                                      1.978    -0.000

   8   3p3/2 -3/2  -2  14      -2.39255257        -4287.504    -1.000
   8   3p3/2 -1/2  -2   4      -2.39316181        -1401.082    -0.354
   8   3p1/2 -1/2   1   5      -2.47058278        -7596.313     0.354
   8   3p3/2  1/2  -2   4      -2.39378083         1459.469     0.311
   8   3p1/2  1/2   1   3      -2.46996091         7537.478    -0.311
   8   3p3/2  3/2  -2   3      -2.39441011         4287.951     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.682
                                      (S)            -2.694
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000184


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209620
                  INT       -0.0321209620     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000175771
                  INT       -0.0000175771     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004323
                  INT        0.0000004323     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280283947
                  INT       -0.0280283947     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000346201
                  INT       -0.0000346201     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000113927
                  INT       -0.0000113927     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043678
                  INT       -0.0032043678     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003777478
                  INT       -0.0003777478     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000079174
                  INT        0.0000079174     RAT   1.0000000000
 IT   4  charge   DNS        0.0133019722
                  INT        0.0133019722     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004751653
                  INT       -0.0004751653     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006613
                  INT       -0.0000006613     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326984460
                  INT       -0.0326984460     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000181178
                  INT       -0.0000181178     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000158
                  INT       -0.0000000158     RAT   1.0000000011
 IT   6  charge   DNS       -0.0482351661
                  INT       -0.0482351661     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000912950
                  INT       -0.0000912950     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000026455
                  INT        0.0000026455     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396097713
                  INT       -0.0396097713     RAT   1.0000000000
 IT   7  spin     DNS        0.0000340244
                  INT        0.0000340244     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000082246
                  INT       -0.0000082246     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221145865
                  INT       -0.0221145865     RAT   1.0000000000
 IT   8  spin     DNS        0.0007133434
                  INT        0.0007133434     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000355136
                  INT       -0.0000355136     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999990965
 <SCF>:     TOTDOSEF    31.3325232619  TOTDOSEFX   31.3325232619

 <CHRDNS>:  TOTNOS       8.9999990965  DQ          -0.0000009035
 <CHRDNS>:  TOTDOS      31.3325232619  TOTDOSX     31.3325232619


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000090 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69873751


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.22 s      0.00
  p    1.6245   1.5356    0.0012  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0029   0.0001  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0048  -0.0000  -0.00017 -0.00000    -0.22 v+c   -0.22
 E_band         1.28614417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.26 s      0.09
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0719  -0.0010   0.00331 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0741  -0.0010   0.00330 -0.00005    -0.27 v+c   -0.18
 E_band         2.21300479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.60 s      0.56
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0448  -0.0057   0.00143  0.00008     0.04 cor    0.56
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0459  -0.0059   0.00143  0.00008    -0.56 v+c    0.00
 E_band         2.86275482 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.05 s      1.34
  p    2.4968   0.7718   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0319  -0.0131  -0.00340  0.00012     0.10 cor    1.33
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0314  -0.0135  -0.00340  0.00012    -0.96 v+c    0.38
 E_band         3.49914863 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.16 s      0.00
  p    1.5604   1.5397    0.0015  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00013 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0003  -0.0002   0.00012  0.00000     0.16 v+c    0.17
 E_band         1.26768372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0008  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0287  -0.0003  -0.00130  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0298  -0.0005  -0.00132  0.00002    -0.06 v+c   -0.03
 E_band         2.16561921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.14 s     -0.24
  p    2.1073   0.7788    0.0009  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0499   0.0024  -0.00150 -0.00006    -0.02 cor   -0.24
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0511   0.0023  -0.00152 -0.00006     0.12 v+c   -0.12
 E_band         2.80905580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.56 s     -2.69
  p    2.0896   0.8112    0.0005   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2318   4.6075    0.0421   0.0265   0.00939 -0.00035    -0.25 cor   -2.68
  f    0.3544   0.0625   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.9070   6.1042    0.0429   0.0270   0.00938 -0.00036     1.31 v+c   -1.37
 E_band         3.45957859 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608397 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680438009347     
 <SCF>:   QEL    21.898326127105531     
 <SCF>:   QEL    22.991719104578330     
 <SCF>:   QEL    24.070927792718411     
 <SCF>:   QEL    13.009001770757546     
 <SCF>:   QEL    21.932544285733613     
 <SCF>:   QEL    23.023729661472590     
 <SCF>:   QEL    24.104150645037674     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107340

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  6.0137D-06     B =  1.6407D-06
     rms-error for type  2:  V =  1.2190D-06     B =  3.2569D-06
     rms-error for type  3:  V =  4.9576D-06     B =  1.0056D-05
     rms-error for type  4:  V =  3.9927D-06     B =  4.0756D-05
     rms-error for type  5:  V =  7.0156D-06     B =  5.0635D-06
     rms-error for type  6:  V =  1.2339D-06     B =  1.2135D-05
     rms-error for type  7:  V =  2.1937D-06     B =  9.4953D-06
     rms-error for type  8:  V =  4.0506D-06     B =  6.6131D-05
     iter.  97     average:  V =  7.0156D-06     B =  6.6131D-05

     execution time for last iteration        11.940 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  97 ERR 0.702E-05 0.661E-04 EF  0.69874  0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107340    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625067     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135839     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691670
          Ti     2  22   2  p  3/2     -31.268671     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094964
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930050      -345271.878    -0.997
   1   1s1/2  1/2  -1   2    -109.38929795       345271.880     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230342       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230059        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307619        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307508        -1181.508    -0.333
   1   2p1/2 -1/2   1   5      -3.99539963        -6005.661     0.333
   1   2p3/2  1/2  -2   2      -3.96307397         1181.305     0.333
   1   2p1/2  1/2   1   2      -3.99540074         6005.864    -0.333
   1   2p3/2  3/2  -2   2      -3.96307286         3544.220     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    -355.62506767     -1761355.323    -0.992
   2   1s1/2  1/2  -1   1    -355.62506719      1761355.324     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585002      -154129.663    -0.999
   2   2s1/2  1/2  -1   2     -38.13582841       154129.779     0.999
                                                      0.116    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867957       -25846.389    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867383        -8615.760    -0.333
   2   2p1/2 -1/2   1   5     -31.69166761       -45067.697     0.332
   2   2p3/2  1/2  -2   3     -31.26866810         8615.173     0.333
   2   2p1/2  1/2   1   2     -31.69167323        45068.264    -0.332
   2   2p3/2  3/2  -2   2     -31.26866236        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277982       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271779        21224.888     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64063362        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061331         -990.130    -0.332
   2   3p1/2 -1/2   1   5      -1.68870686        -5187.517     0.332
   2   3p3/2  1/2  -2   3      -1.64059302          988.022     0.334
   2   3p1/2  1/2   1   3      -1.68872719         5189.631    -0.334
   2   3p3/2  3/2  -2   3      -1.64057275         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.093
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000039

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353384     -2023733.323    -0.991
   3   1s1/2  1/2  -1   1    -392.03353282      2023733.342     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.98900023      -180157.559    -0.998
   3   2s1/2  1/2  -1   3     -42.98885731       180158.344     0.998
                                                      0.785    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304401       -30276.026    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300647       -10093.862    -0.333
   3   2p1/2 -1/2   1   5     -36.11326143       -53011.704     0.332
   3   2p3/2  1/2  -2   3     -35.59296893        10090.201     0.333
   3   2p1/2  1/2   1   3     -36.11329819        53015.230    -0.332
   3   2p3/2  3/2  -2   2     -35.59293140        30276.159     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93565461       -25390.399    -1.000
   3   3s1/2  1/2  -1   3      -3.93528337        25390.154     1.000
                                                     -0.246     0.000

   3   3p3/2 -3/2  -2  14      -2.01795363        -3599.808    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783209        -1205.958    -0.328
   3   3p1/2 -1/2   1   5      -2.07915263        -6316.995     0.328
   3   3p3/2  1/2  -2   3      -2.01771102         1193.998     0.338
   3   3p1/2  1/2   1   3      -2.07927406         6329.012    -0.338
   3   3p3/2  3/2  -2   3      -2.01759043         3599.750     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.556
                                      (S)             0.559
  *********************************************************


          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    -430.20577086     -2312159.683    -0.990
   4   1s1/2  1/2  -1   2    -430.20576780      2312159.750     0.990
                                                      0.067    -0.000

   4   2s1/2 -1/2  -1   7     -48.05124223      -209108.068    -0.998
   4   2s1/2  1/2  -1   3     -48.05084206       209110.292     0.998
                                                      2.223    -0.000

   4   2p3/2 -3/2  -2   9     -40.10583287       -35186.357    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572822       -11733.723    -0.332
   4   2p1/2 -1/2   1   5     -40.73921783       -61878.435     0.331
   4   2p3/2  1/2  -2   3     -40.10562361        11723.981     0.333
   4   2p1/2  1/2   1   3     -40.73932013        61887.796    -0.332
   4   2p3/2  3/2  -2   3     -40.10551904        35186.733     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49097140       -29941.303    -1.000
   4   3s1/2  1/2  -1   3      -4.49003084        29940.344     1.000
                                                     -0.958     0.000

   4   3p3/2 -3/2  -2  14      -2.38390531        -4284.778    -1.000
   4   3p3/2 -1/2  -2   4      -2.38359804        -1442.846    -0.323
   4   3p1/2 -1/2   1   5      -2.46001118        -7548.032     0.322
   4   3p3/2  1/2  -2   3      -2.38329324         1414.102     0.344
   4   3p1/2  1/2   1   3      -2.46031736         7576.992    -0.344
   4   3p3/2  3/2  -2   3      -2.38299084         4284.562     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.326
                                      (S)             1.332
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000108

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873314      -345274.862    -0.997
   5   1s1/2  1/2  -1   2    -109.40873407       345274.864     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666411       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666471        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758154        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758174        -1182.241    -0.333
   5   2p1/2 -1/2   1   6      -4.00993272        -6010.075     0.333
   5   2p3/2  1/2  -2   2      -3.97758194         1182.278     0.333
   5   2p1/2  1/2   1   3      -4.00993251         6010.037    -0.333
   5   2p3/2  3/2  -2   2      -3.97758215         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568353     -1761353.912    -0.992
   6   1s1/2  1/2  -1   2    -355.64568222      1761353.918     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818828      -154128.825    -0.999
   6   2s1/2  1/2  -1   2     -38.15818439       154128.840     0.999
                                                      0.015    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083875       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083754        -8615.376    -0.333
   6   2p1/2 -1/2   1   5     -31.71382667       -45067.104     0.332
   6   2p3/2  1/2  -2   2     -31.29083633         8615.252     0.333
   6   2p1/2  1/2   1   2     -31.71382786        45067.225    -0.332
   6   2p3/2  3/2  -2   2     -31.29083513        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989741       -21253.733    -1.000
   6   3s1/2  1/2  -1   3      -3.38988442        21253.743     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625511        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625047         -991.531    -0.333
   6   3p1/2 -1/2   1   5      -1.70449521        -5199.671     0.333
   6   3p3/2  1/2  -2   3      -1.65624583          991.050     0.333
   6   3p1/2  1/2   1   3      -1.70449983         5200.148    -0.333
   6   3p3/2  3/2  -2   3      -1.65624119         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000028

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314777     -2023733.560    -0.991
   7   1s1/2  1/2  -1   1    -392.05314698      2023733.555     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00901729      -180158.224    -0.998
   7   2s1/2  1/2  -1   2     -43.00908062       180157.870     0.998
                                                     -0.354     0.000

   7   2p3/2 -3/2  -2   9     -35.61301937       -30276.013    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303584       -10091.191    -0.333
   7   2p1/2 -1/2   1   5     -36.13334175       -53014.036     0.332
   7   2p3/2  1/2  -2   3     -35.61305230        10092.797     0.333
   7   2p1/2  1/2   1   3     -36.13332564        53012.491    -0.332
   7   2p3/2  3/2  -2   2     -35.61306877        30275.953     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95207249       -25412.046    -1.000
   7   3s1/2  1/2  -1   3      -3.95223530        25412.168     1.000
                                                      0.122    -0.000

   7   3p3/2 -3/2  -2  14      -2.03333538        -3605.079    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338812        -1199.099    -0.336
   7   3p1/2 -1/2   1   5      -2.09499109        -6334.707     0.335
   7   3p3/2  1/2  -2   3      -2.03344094         1204.316     0.331
   7   3p1/2  1/2   1   3      -2.09493808         6329.460    -0.331
   7   3p3/2  3/2  -2   3      -2.03349385         3605.109     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.235
                                      (S)            -0.237
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000033

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850422     -2312162.043    -0.990
   8   1s1/2  1/2  -1   2    -430.21850818      2312161.910     0.990
                                                     -0.132     0.000

   8   2s1/2 -1/2  -1   7     -48.06262335      -209112.489    -0.998
   8   2s1/2  1/2  -1   3     -48.06343509       209107.969     0.998
                                                     -4.520     0.000

   8   2p3/2 -3/2  -2   9     -40.11739766       -35187.188    -0.998
   8   2p3/2 -1/2  -2   3     -40.11760947       -11719.082    -0.334
   8   2p1/2 -1/2   1   5     -40.75141781       -61893.045     0.332
   8   2p3/2  1/2  -2   3     -40.11782142        11738.818     0.332
   8   2p1/2  1/2   1   3     -40.75121055        61874.083    -0.331
   8   2p3/2  3/2  -2   3     -40.11803351        35186.424     0.998
                                                      0.012     0.000

   8   3s1/2 -1/2  -1  11      -4.50016601       -29951.316    -1.000
   8   3s1/2  1/2  -1   3      -4.50206937        29953.286     1.000
                                                      1.970    -0.000

   8   3p3/2 -3/2  -2  14      -2.39255656        -4287.505    -1.000
   8   3p3/2 -1/2  -2   4      -2.39316322        -1401.198    -0.354
   8   3p1/2 -1/2   1   5      -2.47058135        -7596.195     0.354
   8   3p3/2  1/2  -2   4      -2.39377958         1459.335     0.311
   8   3p1/2  1/2   1   3      -2.46996215         7537.613    -0.311
   8   3p3/2  3/2  -2   3      -2.39440612         4287.950     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.671
                                      (S)            -2.682
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000183


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209687
                  INT       -0.0321209687     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000175058
                  INT       -0.0000175058     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004303
                  INT        0.0000004303     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280283437
                  INT       -0.0280283437     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000345810
                  INT       -0.0000345810     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000113373
                  INT       -0.0000113373     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043550
                  INT       -0.0032043550     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003759038
                  INT       -0.0003759038     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000078737
                  INT        0.0000078737     RAT   1.0000000000
 IT   4  charge   DNS        0.0133019719
                  INT        0.0133019719     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004728662
                  INT       -0.0004728662     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006543
                  INT       -0.0000006543     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984482
                  INT       -0.0326984482     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000180391
                  INT       -0.0000180391     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000161
                  INT       -0.0000000161     RAT   0.9999999967
 IT   6  charge   DNS       -0.0482351657
                  INT       -0.0482351657     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000908815
                  INT       -0.0000908815     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000026262
                  INT        0.0000026262     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396097869
                  INT       -0.0396097869     RAT   1.0000000000
 IT   7  spin     DNS        0.0000335799
                  INT        0.0000335799     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000081753
                  INT       -0.0000081753     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221146298
                  INT       -0.0221146298     RAT   1.0000000000
 IT   8  spin     DNS        0.0007100427
                  INT        0.0007100427     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000353549
                  INT       -0.0000353549     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999511
 <SCF>:     TOTDOSEF    31.3325122681  TOTDOSEFX   31.3325122681

 <CHRDNS>:  TOTNOS       8.9999999511  DQ          -0.0000000489
 <CHRDNS>:  TOTDOS      31.3325122681  TOTDOSX     31.3325122681


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000005 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873752


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.22 s      0.00
  p    1.6245   1.5356    0.0012  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0028   0.0001  -0.00019 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0048  -0.0000  -0.00017 -0.00000    -0.22 v+c   -0.22
 E_band         1.28614418 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.26 s      0.09
  p    2.7371   0.6657   -0.0028  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9876   2.6026   -0.0716  -0.0010   0.00329 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2930   3.8983   -0.0738  -0.0010   0.00328 -0.00005    -0.27 v+c   -0.18
 E_band         2.21300480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.59 s      0.56
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2071   3.5910   -0.0446  -0.0057   0.00142  0.00008     0.04 cor    0.56
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0457  -0.0059   0.00142  0.00008    -0.55 v+c    0.00
 E_band         2.86275478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.05 s      1.33
  p    2.4968   0.7718   -0.0012  -0.0003   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0317  -0.0131  -0.00338  0.00012     0.10 cor    1.33
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0312  -0.0134  -0.00338  0.00012    -0.95 v+c    0.37
 E_band         3.49914864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.16 s      0.00
  p    1.5604   1.5397    0.0014  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0015  -0.0002   0.00013 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.0955   3.0090    0.0003  -0.0002   0.00011  0.00000     0.16 v+c    0.17
 E_band         1.26768374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0008  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4537   2.5913    0.0286  -0.0003  -0.00129  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0297  -0.0005  -0.00131  0.00002    -0.06 v+c   -0.03
 E_band         2.16561915 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.14 s     -0.24
  p    2.1073   0.7788    0.0009  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0496   0.0024  -0.00149 -0.00006    -0.02 cor   -0.24
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0508   0.0023  -0.00152 -0.00006     0.12 v+c   -0.12
 E_band         2.80905579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0006   0.0003  -0.00000 -0.00000     1.56 s     -2.68
  p    2.0896   0.8112    0.0005   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2319   4.6075    0.0419   0.0264   0.00935 -0.00035    -0.25 cor   -2.67
  f    0.3544   0.0625   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.9071   6.1042    0.0427   0.0269   0.00934 -0.00035     1.31 v+c   -1.36
 E_band         3.45957872 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608398 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680460934531     
 <SCF>:   QEL    21.898326137940288     
 <SCF>:   QEL    22.991719061976873     
 <SCF>:   QEL    24.070927785058053     
 <SCF>:   QEL    13.009001841832367     
 <SCF>:   QEL    21.932544176416435     
 <SCF>:   QEL    23.023729670313589     
 <SCF>:   QEL    24.104150787185983     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107340

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.8569D-06     B =  1.7748D-06
     rms-error for type  2:  V =  1.5167D-06     B =  2.5381D-06
     rms-error for type  3:  V =  5.0867D-06     B =  9.3720D-06
     rms-error for type  4:  V =  3.8426D-06     B =  3.9756D-05
     rms-error for type  5:  V =  6.4748D-06     B =  4.6443D-06
     rms-error for type  6:  V =  1.6799D-06     B =  1.0991D-05
     rms-error for type  7:  V =  2.5996D-06     B =  8.8260D-06
     rms-error for type  8:  V =  2.4845D-06     B =  6.6445D-05
     iter.  98     average:  V =  6.4748D-06     B =  6.6445D-05

     execution time for last iteration        11.931 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  98 ERR 0.647E-05 0.664E-04 EF  0.69874  0.00000 D  31.333 M   0.0017  -0.0001
     ETOT      -3090.30107340    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625067     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135839     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691670
          Ti     2  22   2  p  3/2     -31.268671     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033532     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930133      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38929882       345271.882     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230349       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230071        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307622        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307513        -1181.507    -0.333
   1   2p1/2 -1/2   1   5      -3.99539971        -6005.663     0.333
   1   2p3/2  1/2  -2   2      -3.96307404         1181.306     0.333
   1   2p1/2  1/2   1   2      -3.99540080         6005.863    -0.333
   1   2p3/2  3/2  -2   2      -3.96307295         3544.220     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    -355.62506716     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506671      1761355.324     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585020      -154129.662    -0.999
   2   2s1/2  1/2  -1   2     -38.13582845       154129.779     0.999
                                                      0.117    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867967       -25846.389    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867390        -8615.761    -0.333
   2   2p1/2 -1/2   1   5     -31.69166764       -45067.695     0.332
   2   2p3/2  1/2  -2   3     -31.26866813         8615.171     0.333
   2   2p1/2  1/2   1   2     -31.69167330        45068.266    -0.332
   2   2p3/2  3/2  -2   2     -31.26866236        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278009       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271757        21224.888     1.000
                                                     -0.025     0.000

   2   3p3/2 -3/2  -2  14      -1.64063387        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061341         -990.138    -0.332
   2   3p1/2 -1/2   1   5      -1.68870679        -5187.508     0.332
   2   3p3/2  1/2  -2   3      -1.64059296          988.014     0.334
   2   3p1/2  1/2   1   3      -1.68872729         5189.639    -0.334
   2   3p3/2  3/2  -2   3      -1.64057253         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.093
                                      (S)             0.094
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000040

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353298     -2023733.322    -0.991
   3   1s1/2  1/2  -1   1    -392.03353199      2023733.341     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.98899867      -180157.567    -0.998
   3   2s1/2  1/2  -1   3     -42.98885890       180158.335     0.998
                                                      0.768    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304269       -30276.027    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300598       -10093.821    -0.333
   3   2p1/2 -1/2   1   5     -36.11326175       -53011.742     0.332
   3   2p3/2  1/2  -2   3     -35.59296927        10090.241     0.333
   3   2p1/2  1/2   1   3     -36.11329769        53015.190    -0.332
   3   2p3/2  3/2  -2   2     -35.59293257        30276.157     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93565054       -25390.396    -1.000
   3   3s1/2  1/2  -1   3      -3.93528750        25390.156     1.000
                                                     -0.240     0.000

   3   3p3/2 -3/2  -2  14      -2.01794965        -3599.808    -1.000
   3   3p3/2 -1/2  -2   4      -2.01783080        -1205.824    -0.328
   3   3p1/2 -1/2   1   5      -2.07915398        -6317.130     0.328
   3   3p3/2  1/2  -2   3      -2.01771241         1194.127     0.338
   3   3p1/2  1/2   1   3      -2.07927273         6328.882    -0.338
   3   3p3/2  3/2  -2   3      -2.01759447         3599.751     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.543
                                      (S)             0.546
  *********************************************************


          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    -430.20577022     -2312159.682    -0.990
   4   1s1/2  1/2  -1   2    -430.20576720      2312159.747     0.990
                                                      0.065    -0.000

   4   2s1/2 -1/2  -1   7     -48.05123780      -209108.094    -0.998
   4   2s1/2  1/2  -1   3     -48.05084703       209110.265     0.998
                                                      2.171    -0.000

   4   2p3/2 -3/2  -2   9     -40.10582940       -35186.361    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572721       -11733.608    -0.332
   4   2p1/2 -1/2   1   5     -40.73921923       -61878.545     0.331
   4   2p3/2  1/2  -2   3     -40.10562505        11724.095     0.333
   4   2p1/2  1/2   1   3     -40.73931914        61887.686    -0.332
   4   2p3/2  3/2  -2   3     -40.10552292        35186.728     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49096035       -29941.291    -1.000
   4   3s1/2  1/2  -1   3      -4.49004195        29940.355     1.000
                                                     -0.936     0.000

   4   3p3/2 -3/2  -2  14      -2.38389457        -4284.776    -1.000
   4   3p3/2 -1/2  -2   4      -2.38359460        -1442.495    -0.323
   4   3p1/2 -1/2   1   5      -2.46001471        -7548.385     0.323
   4   3p3/2  1/2  -2   3      -2.38329698         1414.429     0.344
   4   3p1/2  1/2   1   3      -2.46031368         7576.662    -0.343
   4   3p3/2  3/2  -2   3      -2.38300165         4284.565     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.294
                                      (S)             1.300
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000105

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873471      -345274.864    -0.997
   5   1s1/2  1/2  -1   2    -109.40873560       345274.866     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666472       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666530        23349.225     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758213        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758232        -1182.242    -0.333
   5   2p1/2 -1/2   1   6      -4.00993329        -6010.074     0.333
   5   2p3/2  1/2  -2   2      -3.97758252         1182.278     0.333
   5   2p1/2  1/2   1   3      -4.00993310         6010.038    -0.333
   5   2p3/2  3/2  -2   2      -3.97758271         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568444     -1761353.913    -0.992
   6   1s1/2  1/2  -1   2    -355.64568315      1761353.919     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818871      -154128.827    -0.999
   6   2s1/2  1/2  -1   2     -38.15818521       154128.840     0.999
                                                      0.013    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083925       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083815        -8615.371    -0.333
   6   2p1/2 -1/2   1   5     -31.71382739       -45067.110     0.332
   6   2p3/2  1/2  -2   6     -31.29083705         8615.258     0.333
   6   2p1/2  1/2   1   2     -31.71382848        45067.220    -0.332
   6   2p3/2  3/2  -2   2     -31.29083595        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989691       -21253.733    -1.000
   6   3s1/2  1/2  -1   3      -3.38988514        21253.744     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625460        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625037         -991.510    -0.333
   6   3p1/2 -1/2   1   5      -1.70449552        -5199.692     0.333
   6   3p3/2  1/2  -2   3      -1.65624614          991.071     0.333
   6   3p1/2  1/2   1   3      -1.70449973         5200.127    -0.333
   6   3p3/2  3/2  -2   3      -1.65624190         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.029
                                      (S)             0.029
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000026

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314846     -2023733.560    -0.991
   7   1s1/2  1/2  -1   1    -392.05314768      2023733.555     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00901931      -180158.217    -0.998
   7   2s1/2  1/2  -1   2     -43.00907996       180157.878     0.998
                                                     -0.339     0.000

   7   2p3/2 -3/2  -2   9     -35.61302111       -30276.012    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303688       -10091.226    -0.333
   7   2p1/2 -1/2   1   5     -36.13334210       -53014.003     0.332
   7   2p3/2  1/2  -2   3     -35.61305264        10092.763     0.333
   7   2p1/2  1/2   1   3     -36.13332667        53012.524    -0.332
   7   2p3/2  3/2  -2   2     -35.61306841        30275.954     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95207604       -25412.049    -1.000
   7   3s1/2  1/2  -1   3      -3.95223193        25412.166     1.000
                                                      0.117    -0.000

   7   3p3/2 -3/2  -2  14      -2.03333884        -3605.080    -1.000
   7   3p3/2 -1/2  -2   3      -2.03338933        -1199.210    -0.335
   7   3p1/2 -1/2   1   5      -2.09499004        -6334.596     0.335
   7   3p3/2  1/2  -2   3      -2.03343990         1204.205     0.331
   7   3p1/2  1/2   1   3      -2.09493929         6329.573    -0.331
   7   3p3/2  3/2  -2   3      -2.03349056         3605.109     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.225
                                      (S)            -0.226
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000031

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850363     -2312162.040    -0.990
   8   1s1/2  1/2  -1   2    -430.21850749      2312161.910     0.990
                                                     -0.130     0.000

   8   2s1/2 -1/2  -1   7     -48.06263103      -209112.446    -0.998
   8   2s1/2  1/2  -1   3     -48.06342759       209108.011     0.998
                                                     -4.436     0.000

   8   2p3/2 -3/2  -2   9     -40.11740365       -35187.180    -0.998
   8   2p3/2 -1/2  -2   3     -40.11761150       -11719.266    -0.334
   8   2p1/2 -1/2   1   5     -40.75141590       -61892.867     0.332
   8   2p3/2  1/2  -2   3     -40.11781948        11738.633     0.332
   8   2p1/2  1/2   1   3     -40.75121252        61874.261    -0.331
   8   2p3/2  3/2  -2   3     -40.11802759        35186.431     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.50018386       -29951.334    -1.000
   8   3s1/2  1/2  -1   3      -4.50205167        29953.267     1.000
                                                      1.933    -0.000

   8   3p3/2 -3/2  -2  14      -2.39257392        -4287.509    -1.000
   8   3p3/2 -1/2  -2   4      -2.39316943        -1401.703    -0.354
   8   3p1/2 -1/2   1   5      -2.47057529        -7595.685     0.354
   8   3p3/2  1/2  -2   3      -2.39377429         1458.754     0.312
   8   3p1/2  1/2   1   3      -2.46996765         7538.198    -0.312
   8   3p3/2  3/2  -2   3      -2.39438894         4287.946     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.621
                                      (S)            -2.633
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000180


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209815
                  INT       -0.0321209815     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000171973
                  INT       -0.0000171973     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004216
                  INT        0.0000004216     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280281912
                  INT       -0.0280281912     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000343665
                  INT       -0.0000343665     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000111002
                  INT       -0.0000111002     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043110
                  INT       -0.0032043110     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003681280
                  INT       -0.0003681280     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000076940
                  INT        0.0000076940     RAT   1.0000000000
 IT   4  charge   DNS        0.0133020044
                  INT        0.0133020044     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004630465
                  INT       -0.0004630465     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000006231
                  INT       -0.0000006231     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984501
                  INT       -0.0326984501     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000177010
                  INT       -0.0000177010     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000177
                  INT       -0.0000000177     RAT   0.9999999992
 IT   6  charge   DNS       -0.0482351541
                  INT       -0.0482351541     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000891199
                  INT       -0.0000891199     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000025473
                  INT        0.0000025473     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396098366
                  INT       -0.0396098366     RAT   1.0000000000
 IT   7  spin     DNS        0.0000317814
                  INT        0.0000317814     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000079672
                  INT       -0.0000079672     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221147865
                  INT       -0.0221147865     RAT   1.0000000000
 IT   8  spin     DNS        0.0006958967
                  INT        0.0006958967     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000346715
                  INT       -0.0000346715     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000018001
 <SCF>:     TOTDOSEF    31.3324896569  TOTDOSEFX   31.3324896569

 <CHRDNS>:  TOTNOS       9.0000018001  DQ           0.0000018001
 <CHRDNS>:  TOTDOS      31.3324896569  TOTDOSX     31.3324896569


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000180 els.
 E_F CORRECTION     -0.00000006
 NEW FERMI ENERGY    0.69873746


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.21 s      0.00
  p    1.6245   1.5356    0.0012  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0028   0.0001  -0.00018 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0047  -0.0000  -0.00016 -0.00000    -0.21 v+c   -0.21
 E_band         1.28614394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.26 s      0.09
  p    2.7371   0.6657   -0.0027  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9875   2.6026   -0.0701  -0.0010   0.00323 -0.00005    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum  20.2930   3.8983   -0.0723  -0.0010   0.00322 -0.00005    -0.27 v+c   -0.18
 E_band         2.21300455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.58 s      0.55
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0437  -0.0056   0.00140  0.00008     0.04 cor    0.54
  f    0.3736   0.0634    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  21.3146   4.9917   -0.0448  -0.0058   0.00140  0.00008    -0.54 v+c    0.00
 E_band         2.86275452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.03 s      1.30
  p    2.4968   0.7718   -0.0012  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0309  -0.0128  -0.00330  0.00011     0.10 cor    1.29
  f    0.3599   0.0605    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum  20.2207   6.0709    0.0304  -0.0131  -0.00329  0.00011    -0.93 v+c    0.36
 E_band         3.49914853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.5604   1.5397    0.0014  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0014  -0.0002   0.00013 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum   4.0955   3.0090    0.0003  -0.0002   0.00011  0.00000     0.16 v+c    0.16
 E_band         1.26768373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0006  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.2118   0.7197    0.0007  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0280  -0.0003  -0.00126  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0290  -0.0005  -0.00128  0.00002    -0.06 v+c   -0.03
 E_band         2.16561902 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0006   0.0000  -0.00000 -0.00000     0.13 s     -0.23
  p    2.1073   0.7788    0.0008  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0485   0.0023  -0.00146 -0.00006    -0.02 cor   -0.23
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0496   0.0022  -0.00149 -0.00006     0.11 v+c   -0.12
 E_band         2.80905546 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0005   0.0003  -0.00000 -0.00000     1.53 s     -2.63
  p    2.0896   0.8112    0.0004   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2319   4.6075    0.0410   0.0259   0.00918 -0.00035    -0.24 cor   -2.62
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9071   6.1042    0.0418   0.0264   0.00917 -0.00035     1.28 v+c   -1.34
 E_band         3.45957887 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608366 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971680076921515     
 <SCF>:   QEL    21.898326001559603     
 <SCF>:   QEL    22.991719118632016     
 <SCF>:   QEL    24.070927982314625     
 <SCF>:   QEL    13.009002308358236     
 <SCF>:   QEL    21.932544262127180     
 <SCF>:   QEL    23.023729536691857     
 <SCF>:   QEL    24.104151055007083     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.4315D-06     B =  2.6968D-06
     rms-error for type  2:  V =  2.4213D-06     B =  2.2879D-06
     rms-error for type  3:  V =  2.0114D-06     B =  7.3055D-06
     rms-error for type  4:  V =  1.1255D-06     B =  3.5781D-05
     rms-error for type  5:  V =  3.8859D-06     B =  3.1019D-06
     rms-error for type  6:  V =  1.9103D-06     B =  6.4347D-06
     rms-error for type  7:  V =  1.8411D-06     B =  6.1757D-06
     rms-error for type  8:  V =  1.3607D-06     B =  6.7461D-05
     iter.  99     average:  V =  3.8859D-06     B =  6.7461D-05

     execution time for last iteration        11.931 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  99 ERR 0.389E-05 0.675E-04 EF  0.69874 -0.00000 D  31.332 M   0.0017  -0.0001
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625067     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268671     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033532     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063029     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393482     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930218      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38929972       345271.883     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230355       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230082        23338.526     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307625        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307518        -1181.504    -0.333
   1   2p1/2 -1/2   1   5      -3.99539978        -6005.665     0.333
   1   2p3/2  1/2  -2   2      -3.96307412         1181.309     0.333
   1   2p1/2  1/2   1   2      -3.99540085         6005.861    -0.333
   1   2p3/2  3/2  -2   2      -3.96307305         3544.220     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    -355.62506676     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506636      1761355.323     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585045      -154129.661    -0.999
   2   2s1/2  1/2  -1   2     -38.13582860       154129.779     0.999
                                                      0.118    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867985       -25846.388    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867406        -8615.763    -0.333
   2   2p1/2 -1/2   1   5     -31.69166777       -45067.694     0.332
   2   2p3/2  1/2  -2   3     -31.26866827         8615.170     0.333
   2   2p1/2  1/2   1   2     -31.69167345        45068.266    -0.332
   2   2p3/2  3/2  -2   2     -31.26866248        25846.408     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278035       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271744        21224.889     1.000
                                                     -0.024     0.000

   2   3p3/2 -3/2  -2  14      -1.64063413        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061353         -990.145    -0.332
   2   3p1/2 -1/2   1   5      -1.68870678        -5187.501     0.332
   2   3p3/2  1/2  -2   3      -1.64059295          988.007     0.334
   2   3p1/2  1/2   1   3      -1.68872741         5189.646    -0.334
   2   3p3/2  3/2  -2   3      -1.64057238         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.095
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000040

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353220     -2023733.321    -0.991
   3   1s1/2  1/2  -1   1    -392.03353124      2023733.339     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.98899677      -180157.577    -0.998
   3   2s1/2  1/2  -1   3     -42.98886094       180158.323     0.998
                                                      0.746    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304113       -30276.029    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300545       -10093.771    -0.333
   3   2p1/2 -1/2   1   5     -36.11326224       -53011.790     0.332
   3   2p3/2  1/2  -2   3     -35.59296978        10090.292     0.333
   3   2p1/2  1/2   1   3     -36.11329717        53015.141    -0.332
   3   2p3/2  3/2  -2   2     -35.59293411        30276.155     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93564550       -25390.393    -1.000
   3   3s1/2  1/2  -1   3      -3.93529268        25390.159     1.000
                                                     -0.233     0.000

   3   3p3/2 -3/2  -2  14      -2.01794471        -3599.807    -1.000
   3   3p3/2 -1/2  -2   4      -2.01782922        -1205.657    -0.328
   3   3p1/2 -1/2   1   5      -2.07915569        -6317.298     0.328
   3   3p3/2  1/2  -2   3      -2.01771416         1194.289     0.338
   3   3p1/2  1/2   1   3      -2.07927110         6328.719    -0.338
   3   3p3/2  3/2  -2   3      -2.01759954         3599.752     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.528
                                      (S)             0.531
  *********************************************************


          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    -430.20576964     -2312159.680    -0.990
   4   1s1/2  1/2  -1   2    -430.20576669      2312159.744     0.990
                                                      0.063    -0.000

   4   2s1/2 -1/2  -1   7     -48.05123249      -209108.126    -0.998
   4   2s1/2  1/2  -1   3     -48.05085303       209110.233     0.998
                                                      2.108    -0.000

   4   2p3/2 -3/2  -2   9     -40.10582525       -35186.367    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572602       -11733.470    -0.332
   4   2p1/2 -1/2   1   5     -40.73922095       -61878.677     0.331
   4   2p3/2  1/2  -2   3     -40.10562681        11724.232     0.333
   4   2p1/2  1/2   1   3     -40.73931797        61887.553    -0.332
   4   2p3/2  3/2  -2   3     -40.10552764        35186.722     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49094709       -29941.277    -1.000
   4   3s1/2  1/2  -1   3      -4.49005534        29940.368     1.000
                                                     -0.909     0.000

   4   3p3/2 -3/2  -2  14      -2.38388167        -4284.773    -1.000
   4   3p3/2 -1/2  -2   4      -2.38359048        -1442.074    -0.323
   4   3p1/2 -1/2   1   5      -2.46001898        -7548.809     0.323
   4   3p3/2  1/2  -2   3      -2.38330150         1414.823     0.343
   4   3p1/2  1/2   1   3      -2.46030927         7576.265    -0.343
   4   3p3/2  3/2  -2   3      -2.38301468         4284.568     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.256
                                      (S)             1.262
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000102

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873626      -345274.866    -0.997
   5   1s1/2  1/2  -1   2    -109.40873711       345274.868     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666530       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666584        23349.225     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758269        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758287        -1182.243    -0.333
   5   2p1/2 -1/2   1   6      -4.00993382        -6010.073     0.333
   5   2p3/2  1/2  -2   2      -3.97758305         1182.276     0.333
   5   2p1/2  1/2   1   3      -4.00993364         6010.039    -0.333
   5   2p3/2  3/2  -2   2      -3.97758323         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568540     -1761353.913    -0.992
   6   1s1/2  1/2  -1   2    -355.64568413      1761353.919     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818919      -154128.830    -0.999
   6   2s1/2  1/2  -1   2     -38.15818612       154128.840     0.999
                                                      0.011    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083981       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083883        -8615.365    -0.333
   6   2p1/2 -1/2   1   5     -31.71382818       -45067.116     0.332
   6   2p3/2  1/2  -2   6     -31.29083784         8615.264     0.333
   6   2p1/2  1/2   1   2     -31.71382916        45067.215    -0.332
   6   2p3/2  3/2  -2   2     -31.29083685        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989641       -21253.734    -1.000
   6   3s1/2  1/2  -1   3      -3.38988595        21253.744     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625408        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625029         -991.487    -0.333
   6   3p1/2 -1/2   1   5      -1.70449589        -5199.715     0.333
   6   3p3/2  1/2  -2   3      -1.65624650          991.094     0.333
   6   3p1/2  1/2   1   3      -1.70449966         5200.104    -0.333
   6   3p3/2  3/2  -2   3      -1.65624271         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000025

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314918     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314842      2023733.556     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00902166      -180158.209    -0.998
   7   2s1/2  1/2  -1   2     -43.00907906       180157.888     0.998
                                                     -0.321     0.000

   7   2p3/2 -3/2  -2   9     -35.61302311       -30276.010    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303804       -10091.267    -0.333
   7   2p1/2 -1/2   1   5     -36.13334243       -53013.964     0.332
   7   2p3/2  1/2  -2   3     -35.61305296        10092.722     0.333
   7   2p1/2  1/2   1   3     -36.13332783        53012.564    -0.332
   7   2p3/2  3/2  -2   2     -35.61306788        30275.956     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95208035       -25412.052    -1.000
   7   3s1/2  1/2  -1   3      -3.95222788        25412.163     1.000
                                                      0.111    -0.000

   7   3p3/2 -3/2  -2  14      -2.03334304        -3605.081    -1.000
   7   3p3/2 -1/2  -2   3      -2.03339082        -1199.343    -0.335
   7   3p1/2 -1/2   1   5      -2.09498878        -6334.463     0.335
   7   3p3/2  1/2  -2   3      -2.03343867         1204.069     0.331
   7   3p1/2  1/2   1   3      -2.09494076         6329.709    -0.331
   7   3p3/2  3/2  -2   3      -2.03348660         3605.108     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.213
                                      (S)            -0.214
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000029

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850316     -2312162.037    -0.990
   8   1s1/2  1/2  -1   2    -430.21850691      2312161.910     0.990
                                                     -0.126     0.000

   8   2s1/2 -1/2  -1   7     -48.06264035      -209112.395    -0.998
   8   2s1/2  1/2  -1   3     -48.06341865       209108.061     0.998
                                                     -4.334     0.000

   8   2p3/2 -3/2  -2   9     -40.11741095       -35187.172    -0.998
   8   2p3/2 -1/2  -2   3     -40.11761403       -11719.487    -0.333
   8   2p1/2 -1/2   1   5     -40.75141370       -61892.654     0.332
   8   2p3/2  1/2  -2   3     -40.11781724        11738.410     0.332
   8   2p1/2  1/2   1   3     -40.75121498        61874.475    -0.331
   8   2p3/2  3/2  -2   3     -40.11802058        35186.440     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.50020535       -29951.356    -1.000
   8   3s1/2  1/2  -1   3      -4.50203044        29953.244     1.000
                                                      1.888    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259481        -4287.514    -1.000
   8   3p3/2 -1/2  -2   4      -2.39317691        -1402.311    -0.354
   8   3p1/2 -1/2   1   5      -2.47056805        -7595.072     0.353
   8   3p3/2  1/2  -2   3      -2.39376794         1458.057     0.312
   8   3p1/2  1/2   1   3      -2.46997430         7538.900    -0.312
   8   3p3/2  3/2  -2   3      -2.39436833         4287.941     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.561
                                      (S)            -2.573
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000176


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209872
                  INT       -0.0321209872     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000168226
                  INT       -0.0000168226     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004111
                  INT        0.0000004111     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280280590
                  INT       -0.0280280590     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000340974
                  INT       -0.0000340974     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000108165
                  INT       -0.0000108165     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032042769
                  INT       -0.0032042769     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003586986
                  INT       -0.0003586986     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000074734
                  INT        0.0000074734     RAT   1.0000000000
 IT   4  charge   DNS        0.0133020632
                  INT        0.0133020632     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004512075
                  INT       -0.0004512075     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005881
                  INT       -0.0000005881     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984471
                  INT       -0.0326984471     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000172924
                  INT       -0.0000172924     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000194
                  INT       -0.0000000194     RAT   1.0000000022
 IT   6  charge   DNS       -0.0482351356
                  INT       -0.0482351356     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000869917
                  INT       -0.0000869917     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000024520
                  INT        0.0000024520     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396098771
                  INT       -0.0396098771     RAT   1.0000000000
 IT   7  spin     DNS        0.0000296206
                  INT        0.0000296206     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000077173
                  INT       -0.0000077173     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221149452
                  INT       -0.0221149452     RAT   1.0000000000
 IT   8  spin     DNS        0.0006788680
                  INT        0.0006788680     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000338495
                  INT       -0.0000338495     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000025203
 <SCF>:     TOTDOSEF    31.3324803635  TOTDOSEFX   31.3324803635

 <CHRDNS>:  TOTNOS       9.0000025203  DQ           0.0000025203
 <CHRDNS>:  TOTDOS      31.3324803635  TOTDOSX     31.3324803635


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000252 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69873738


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.21 s      0.00
  p    1.6245   1.5356    0.0012  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0027   0.0001  -0.00018 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0046  -0.0000  -0.00016 -0.00000    -0.21 v+c   -0.21
 E_band         1.28614360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.25 s      0.09
  p    2.7371   0.6657   -0.0027  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9875   2.6026   -0.0684  -0.0010   0.00315 -0.00004    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum  20.2930   3.8983   -0.0704  -0.0010   0.00314 -0.00005    -0.27 v+c   -0.17
 E_band         2.21300429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.57 s      0.53
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0426  -0.0054   0.00138  0.00008     0.04 cor    0.53
  f    0.3736   0.0634    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum  21.3146   4.9917   -0.0437  -0.0056   0.00138  0.00008    -0.53 v+c   -0.00
 E_band         2.86275420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -1.00 s      1.26
  p    2.4968   0.7718   -0.0012  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0300  -0.0124  -0.00319  0.00011     0.09 cor    1.26
  f    0.3599   0.0605    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2206   6.0709    0.0294  -0.0127  -0.00319  0.00011    -0.90 v+c    0.35
 E_band         3.49914832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.5604   1.5397    0.0014  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0014  -0.0002   0.00012 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0003  -0.0002   0.00011  0.00000     0.15 v+c    0.16
 E_band         1.26768360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0005  -0.0000  -0.00000  0.00000    -0.06 s      0.03
  p    2.2118   0.7197    0.0007  -0.0002  -0.00003  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0272  -0.0002  -0.00122  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0282  -0.0005  -0.00125  0.00002    -0.06 v+c   -0.03
 E_band         2.16561889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0005   0.0000  -0.00000 -0.00000     0.12 s     -0.21
  p    2.1073   0.7788    0.0008  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0471   0.0022  -0.00143 -0.00006    -0.02 cor   -0.21
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0483   0.0021  -0.00145 -0.00005     0.10 v+c   -0.11
 E_band         2.80905506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0005   0.0003  -0.00000 -0.00000     1.49 s     -2.57
  p    2.0896   0.8112    0.0004   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2319   4.6075    0.0399   0.0253   0.00897 -0.00034    -0.24 cor   -2.56
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9071   6.1042    0.0407   0.0257   0.00896 -0.00034     1.25 v+c   -1.31
 E_band         3.45957898 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608322 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679562589355     
 <SCF>:   QEL    21.898325941420680     
 <SCF>:   QEL    22.991719250961264     
 <SCF>:   QEL    24.070928165927747     
 <SCF>:   QEL    13.009002534823789     
 <SCF>:   QEL    21.932544444276527     
 <SCF>:   QEL    23.023729459144615     
 <SCF>:   QEL    24.104151329534293     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  8.7841D-06     B =  3.9393D-06
     rms-error for type  2:  V =  4.5942D-06     B =  5.7661D-06
     rms-error for type  3:  V =  4.0611D-06     B =  4.9371D-06
     rms-error for type  4:  V =  5.5870D-06     B =  3.1374D-05
     rms-error for type  5:  V =  7.2275D-06     B =  1.4286D-06
     rms-error for type  6:  V =  3.2118D-06     B =  1.6454D-06
     rms-error for type  7:  V =  2.5209D-06     B =  2.9378D-06
     rms-error for type  8:  V =  2.0649D-06     B =  6.8598D-05
     iter. 100     average:  V =  8.7841D-06     B =  6.8598D-05

     execution time for last iteration        11.935 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 100 ERR 0.878E-05 0.686E-04 EF  0.69874 -0.00000 D  31.332 M   0.0017  -0.0000
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625067     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268671     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033532     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063030     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751314
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393482     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930217      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38929972       345271.883     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230354       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230082        23338.526     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307625        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307518        -1181.504    -0.333
   1   2p1/2 -1/2   1   5      -3.99539978        -6005.665     0.333
   1   2p3/2  1/2  -2   2      -3.96307412         1181.309     0.333
   1   2p1/2  1/2   1   2      -3.99540084         6005.860    -0.333
   1   2p3/2  3/2  -2   2      -3.96307305         3544.220     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    -355.62506707     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506667      1761355.323     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585062      -154129.661    -0.999
   2   2s1/2  1/2  -1   2     -38.13582877       154129.779     0.999
                                                      0.117    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868003       -25846.389    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867424        -8615.762    -0.333
   2   2p1/2 -1/2   1   5     -31.69166796       -45067.694     0.332
   2   2p3/2  1/2  -2   3     -31.26866845         8615.170     0.333
   2   2p1/2  1/2   1   2     -31.69167363        45068.266    -0.332
   2   2p3/2  3/2  -2   2     -31.26866266        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278039       -21224.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37271750        21224.889     1.000
                                                     -0.024     0.000

   2   3p3/2 -3/2  -2  14      -1.64063416        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061357         -990.145    -0.332
   2   3p1/2 -1/2   1   5      -1.68870683        -5187.502     0.332
   2   3p3/2  1/2  -2   3      -1.64059299          988.007     0.334
   2   3p1/2  1/2   1   3      -1.68872745         5189.646    -0.334
   2   3p3/2  3/2  -2   3      -1.64057243         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.095
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000040

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353237     -2023733.321    -0.991
   3   1s1/2  1/2  -1   1    -392.03353141      2023733.340     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.98899677      -180157.577    -0.998
   3   2s1/2  1/2  -1   3     -42.98886105       180158.323     0.998
                                                      0.745    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304115       -30276.029    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300550       -10093.769    -0.333
   3   2p1/2 -1/2   1   5     -36.11326232       -53011.792     0.332
   3   2p3/2  1/2  -2   3     -35.59296986        10090.293     0.333
   3   2p1/2  1/2   1   3     -36.11329723        53015.140    -0.332
   3   2p3/2  3/2  -2   2     -35.59293422        30276.155     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93564537       -25390.393    -1.000
   3   3s1/2  1/2  -1   3      -3.93529285        25390.160     1.000
                                                     -0.233     0.000

   3   3p3/2 -3/2  -2  14      -2.01794459        -3599.807    -1.000
   3   3p3/2 -1/2  -2   4      -2.01782920        -1205.652    -0.328
   3   3p1/2 -1/2   1   5      -2.07915576        -6317.303     0.328
   3   3p3/2  1/2  -2   3      -2.01771423         1194.294     0.338
   3   3p1/2  1/2   1   3      -2.07927107         6328.714    -0.338
   3   3p3/2  3/2  -2   3      -2.01759970         3599.752     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.528
                                      (S)             0.530
  *********************************************************


          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    -430.20576978     -2312159.681    -0.990
   4   1s1/2  1/2  -1   2    -430.20576683      2312159.744     0.990
                                                      0.063    -0.000

   4   2s1/2 -1/2  -1   7     -48.05123199      -209108.129    -0.998
   4   2s1/2  1/2  -1   3     -48.05085363       209110.230     0.998
                                                      2.102    -0.000

   4   2p3/2 -3/2  -2   9     -40.10582488       -35186.367    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572593       -11733.457    -0.332
   4   2p1/2 -1/2   1   5     -40.73922115       -61878.690     0.331
   4   2p3/2  1/2  -2   3     -40.10562701        11724.246     0.333
   4   2p1/2  1/2   1   3     -40.73931789        61887.541    -0.332
   4   2p3/2  3/2  -2   3     -40.10552813        35186.722     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49094581       -29941.276    -1.000
   4   3s1/2  1/2  -1   3      -4.49005667        29940.370     1.000
                                                     -0.907     0.000

   4   3p3/2 -3/2  -2  14      -2.38388043        -4284.773    -1.000
   4   3p3/2 -1/2  -2   4      -2.38359009        -1442.033    -0.323
   4   3p1/2 -1/2   1   5      -2.46001941        -7548.850     0.323
   4   3p3/2  1/2  -2   3      -2.38330196         1414.862     0.343
   4   3p1/2  1/2   1   3      -2.46030885         7576.226    -0.343
   4   3p3/2  3/2  -2   3      -2.38301597         4284.568     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.253
                                      (S)             1.258
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000102

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873621      -345274.866    -0.997
   5   1s1/2  1/2  -1   2    -109.40873705       345274.868     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666529       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666583        23349.225     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758269        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758287        -1182.243    -0.333
   5   2p1/2 -1/2   1   6      -4.00993382        -6010.073     0.333
   5   2p3/2  1/2  -2   2      -3.97758304         1182.276     0.333
   5   2p1/2  1/2   1   3      -4.00993364         6010.039    -0.333
   5   2p3/2  3/2  -2   2      -3.97758322         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568538     -1761353.913    -0.992
   6   1s1/2  1/2  -1   2    -355.64568412      1761353.919     0.992
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818920      -154128.830    -0.999
   6   2s1/2  1/2  -1   2     -38.15818618       154128.840     0.999
                                                      0.010    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083982       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083885        -8615.364    -0.333
   6   2p1/2 -1/2   1   5     -31.71382822       -45067.116     0.332
   6   2p3/2  1/2  -2   6     -31.29083788         8615.264     0.333
   6   2p1/2  1/2   1   2     -31.71382918        45067.214    -0.332
   6   2p3/2  3/2  -2   2     -31.29083691        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989638       -21253.734    -1.000
   6   3s1/2  1/2  -1   3      -3.38988606        21253.744     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625404        -2973.868    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625030         -991.484    -0.333
   6   3p1/2 -1/2   1   5      -1.70449595        -5199.718     0.333
   6   3p3/2  1/2  -2   3      -1.65624656          991.096     0.333
   6   3p1/2  1/2   1   3      -1.70449967         5200.101    -0.333
   6   3p3/2  3/2  -2   3      -1.65624282         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000025

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314910     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314835      2023733.556     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00902172      -180158.208    -0.998
   7   2s1/2  1/2  -1   2     -43.00907896       180157.888     0.998
                                                     -0.320     0.000

   7   2p3/2 -3/2  -2   9     -35.61302315       -30276.010    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303803       -10091.269    -0.333
   7   2p1/2 -1/2   1   5     -36.13334238       -53013.962     0.332
   7   2p3/2  1/2  -2   3     -35.61305291        10092.720     0.333
   7   2p1/2  1/2   1   3     -36.13332782        53012.566    -0.332
   7   2p3/2  3/2  -2   2     -35.61306779        30275.956     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95208059       -25412.052    -1.000
   7   3s1/2  1/2  -1   3      -3.95222769        25412.163     1.000
                                                      0.110    -0.000

   7   3p3/2 -3/2  -2  14      -2.03334327        -3605.081    -1.000
   7   3p3/2 -1/2  -2   3      -2.03339091        -1199.350    -0.335
   7   3p1/2 -1/2   1   5      -2.09498874        -6334.456     0.335
   7   3p3/2  1/2  -2   3      -2.03343863         1204.063     0.331
   7   3p1/2  1/2   1   3      -2.09494085         6329.716    -0.331
   7   3p3/2  3/2  -2   3      -2.03348642         3605.108     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.212
                                      (S)            -0.214
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000029

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850328     -2312162.037    -0.990
   8   1s1/2  1/2  -1   2    -430.21850701      2312161.910     0.990
                                                     -0.126     0.000

   8   2s1/2 -1/2  -1   7     -48.06264144      -209112.390    -0.998
   8   2s1/2  1/2  -1   3     -48.06341765       209108.067     0.998
                                                     -4.323     0.000

   8   2p3/2 -3/2  -2   9     -40.11741182       -35187.171    -0.998
   8   2p3/2 -1/2  -2   3     -40.11761435       -11719.513    -0.333
   8   2p1/2 -1/2   1   5     -40.75141348       -61892.630     0.332
   8   2p3/2  1/2  -2   3     -40.11781702        11738.384     0.332
   8   2p1/2  1/2   1   3     -40.75121530        61874.499    -0.331
   8   2p3/2  3/2  -2   3     -40.11801981        35186.441     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.50020782       -29951.358    -1.000
   8   3s1/2  1/2  -1   3      -4.50202801        29953.241     1.000
                                                      1.883    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259722        -4287.514    -1.000
   8   3p3/2 -1/2  -2   4      -2.39317778        -1402.381    -0.353
   8   3p1/2 -1/2   1   5      -2.47056723        -7595.001     0.353
   8   3p3/2  1/2  -2   3      -2.39376723         1457.977     0.312
   8   3p1/2  1/2   1   3      -2.46997507         7538.980    -0.312
   8   3p3/2  3/2  -2   3      -2.39436597         4287.940     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.555
                                      (S)            -2.566
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000175


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321209752
                  INT       -0.0321209752     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000167810
                  INT       -0.0000167810     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004100
                  INT        0.0000004100     RAT   0.9999999998
 IT   2  charge   DNS       -0.0280281209
                  INT       -0.0280281209     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000340170
                  INT       -0.0000340170     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000107864
                  INT       -0.0000107864     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032043023
                  INT       -0.0032043023     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003578724
                  INT       -0.0003578724     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000074607
                  INT        0.0000074607     RAT   1.0000000000
 IT   4  charge   DNS        0.0133020990
                  INT        0.0133020990     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004500033
                  INT       -0.0004500033     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005823
                  INT       -0.0000005823     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984409
                  INT       -0.0326984409     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000172487
                  INT       -0.0000172487     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000198
                  INT       -0.0000000198     RAT   1.0000000010
 IT   6  charge   DNS       -0.0482351297
                  INT       -0.0482351297     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000867813
                  INT       -0.0000867813     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000024462
                  INT        0.0000024462     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396098570
                  INT       -0.0396098570     RAT   1.0000000000
 IT   7  spin     DNS        0.0000295174
                  INT        0.0000295174     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000076946
                  INT       -0.0000076946     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221149210
                  INT       -0.0221149210     RAT   1.0000000000
 IT   8  spin     DNS        0.0006770661
                  INT        0.0006770661     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000337583
                  INT       -0.0000337583     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004332
 <SCF>:     TOTDOSEF    31.3325040267  TOTDOSEFX   31.3325040267

 <CHRDNS>:  TOTNOS       9.0000004332  DQ           0.0000004332
 <CHRDNS>:  TOTDOS      31.3325040267  TOTDOSX     31.3325040267


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000043 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873736


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.21 s      0.00
  p    1.6245   1.5356    0.0012  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0027   0.0001  -0.00018 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0046  -0.0000  -0.00016 -0.00000    -0.21 v+c   -0.21
 E_band         1.28614355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.25 s      0.09
  p    2.7371   0.6657   -0.0027  -0.0000   0.00003 -0.00000    -0.01 ns    -0.00
  d   16.9875   2.6026   -0.0682  -0.0010   0.00314 -0.00004    -0.01 cor    0.09
  f    0.3878   0.0666    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum  20.2930   3.8983   -0.0703  -0.0010   0.00313 -0.00005    -0.27 v+c   -0.17
 E_band         2.21300426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.56 s      0.53
  p    2.5586   0.7313   -0.0017  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0425  -0.0054   0.00137  0.00008     0.04 cor    0.53
  f    0.3736   0.0634    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum  21.3146   4.9917   -0.0436  -0.0056   0.00137  0.00008    -0.53 v+c   -0.00
 E_band         2.86275413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -0.99 s      1.26
  p    2.4968   0.7718   -0.0012  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0299  -0.0124  -0.00318  0.00011     0.09 cor    1.25
  f    0.3599   0.0605    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2207   6.0709    0.0293  -0.0127  -0.00318  0.00011    -0.90 v+c    0.35
 E_band         3.49914825 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.5604   1.5397    0.0014  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0014  -0.0002   0.00012 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum   4.0955   3.0090    0.0003  -0.0002   0.00011  0.00000     0.15 v+c    0.16
 E_band         1.26768356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0005  -0.0000  -0.00000  0.00000    -0.06 s      0.03
  p    2.2118   0.7197    0.0007  -0.0002  -0.00003  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0272  -0.0002  -0.00122  0.00002     0.00 cor    0.03
  f    0.3844   0.0685   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0281  -0.0005  -0.00124  0.00002    -0.06 v+c   -0.03
 E_band         2.16561888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0005   0.0000  -0.00000 -0.00000     0.12 s     -0.21
  p    2.1073   0.7788    0.0008  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0470   0.0022  -0.00142 -0.00006    -0.02 cor   -0.21
  f    0.3690   0.0654   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0481   0.0021  -0.00145 -0.00005     0.10 v+c   -0.11
 E_band         2.80905504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0005   0.0003  -0.00000 -0.00000     1.49 s     -2.57
  p    2.0896   0.8112    0.0004   0.0003  -0.00003 -0.00000    -0.01 ns     0.01
  d   21.2319   4.6075    0.0399   0.0252   0.00895 -0.00034    -0.23 cor   -2.55
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9071   6.1042    0.0406   0.0257   0.00894 -0.00034     1.25 v+c   -1.30
 E_band         3.45957899 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0017           -0.00005
 E_band         4.88608315 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679490311837     
 <SCF>:   QEL    21.898325939542037     
 <SCF>:   QEL    22.991719224858652     
 <SCF>:   QEL    24.070928139426961     
 <SCF>:   QEL    13.009002507008026     
 <SCF>:   QEL    21.932544484808218     
 <SCF>:   QEL    23.023729496720367     
 <SCF>:   QEL    24.104151408522672     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107340

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  8.9100D-06     B =  4.0025D-06
     rms-error for type  2:  V =  4.6698D-06     B =  6.0907D-06
     rms-error for type  3:  V =  4.2126D-06     B =  5.5579D-06
     rms-error for type  4:  V =  5.6731D-06     B =  3.1095D-05
     rms-error for type  5:  V =  7.2871D-06     B =  1.4513D-06
     rms-error for type  6:  V =  3.0523D-06     B =  1.3978D-06
     rms-error for type  7:  V =  2.3558D-06     B =  2.8875D-06
     rms-error for type  8:  V =  2.1014D-06     B =  6.8369D-05
     iter. 101     average:  V =  8.9100D-06     B =  6.8369D-05

     execution time for last iteration        11.950 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 101 ERR 0.891E-05 0.684E-04 EF  0.69874 -0.00000 D  31.333 M   0.0017  -0.0000
     ETOT      -3090.30107340    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268673     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408736     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218507     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063030     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751315
          Cr     8  24   2  p  3/2     -40.117716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501118     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470262
          Cr     8  24   3  p  3/2      -2.393482     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930199      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38929963       345271.882     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230355       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230094        23338.527     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307629        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307527        -1181.500    -0.333
   1   2p1/2 -1/2   1   5      -3.99539991        -6005.669     0.333
   1   2p3/2  1/2  -2   2      -3.96307425         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99540093         6005.857    -0.333
   1   2p3/2  3/2  -2   2      -3.96307322         3544.220     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    -355.62507003     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506966      1761355.325     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585189      -154129.665    -0.999
   2   2s1/2  1/2  -1   2     -38.13583041       154129.781     0.999
                                                      0.116    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868150       -25846.389    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867581        -8615.758    -0.333
   2   2p1/2 -1/2   1   5     -31.69166964       -45067.700     0.332
   2   2p3/2  1/2  -2   3     -31.26867012         8615.175     0.333
   2   2p1/2  1/2   1   2     -31.69167522        45068.263    -0.332
   2   2p3/2  3/2  -2   2     -31.26866443        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37278028       -21224.915    -1.000
   2   3s1/2  1/2  -1   3      -3.37271837        21224.891     1.000
                                                     -0.024     0.000

   2   3p3/2 -3/2  -2  14      -1.64063401        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061373         -990.129    -0.332
   2   3p1/2 -1/2   1   5      -1.68870732        -5187.519     0.332
   2   3p3/2  1/2  -2   3      -1.64059347          988.024     0.334
   2   3p1/2  1/2   1   3      -1.68872762         5189.630    -0.334
   2   3p3/2  3/2  -2   3      -1.64057323         2967.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.093
                                      (S)             0.093
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000040

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353417     -2023733.323    -0.991
   3   1s1/2  1/2  -1   1    -392.03353325      2023733.341     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.98899513      -180157.591    -0.998
   3   2s1/2  1/2  -1   3     -42.98886383       180158.312     0.998
                                                      0.721    -0.000

   3   2p3/2 -3/2  -2   9     -35.59304010       -30276.031    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300562       -10093.713    -0.333
   3   2p1/2 -1/2   1   5     -36.11326359       -53011.847     0.332
   3   2p3/2  1/2  -2   3     -35.59297113        10090.350     0.333
   3   2p1/2  1/2   1   3     -36.11329736        53015.086    -0.332
   3   2p3/2  3/2  -2   2     -35.59293665        30276.153     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93563983       -25390.390    -1.000
   3   3s1/2  1/2  -1   3      -3.93529878        25390.164     1.000
                                                     -0.226     0.000

   3   3p3/2 -3/2  -2  14      -2.01793917        -3599.806    -1.000
   3   3p3/2 -1/2  -2   4      -2.01782754        -1205.464    -0.328
   3   3p1/2 -1/2   1   5      -2.07915780        -6317.492     0.328
   3   3p3/2  1/2  -2   3      -2.01771632         1194.476     0.338
   3   3p1/2  1/2   1   3      -2.07926936         6328.532    -0.338
   3   3p3/2  3/2  -2   3      -2.01760550         3599.753     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.510
                                      (S)             0.513
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000098

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577123     -2312159.684    -0.990
   4   1s1/2  1/2  -1   2    -430.20576841      2312159.745     0.990
                                                      0.061    -0.000

   4   2s1/2 -1/2  -1   7     -48.05122436      -209108.175    -0.998
   4   2s1/2  1/2  -1   3     -48.05086215       209110.187     0.998
                                                      2.012    -0.000

   4   2p3/2 -3/2  -2   9     -40.10581907       -35186.375    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572435       -11733.260    -0.332
   4   2p1/2 -1/2   1   5     -40.73922375       -61878.879     0.331
   4   2p3/2  1/2  -2   3     -40.10562966        11724.442     0.333
   4   2p1/2  1/2   1   3     -40.73931636        61887.352    -0.332
   4   2p3/2  3/2  -2   3     -40.10553500        35186.715     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49092706       -29941.258    -1.000
   4   3s1/2  1/2  -1   3      -4.49007586        29940.390     1.000
                                                     -0.868     0.000

   4   3p3/2 -3/2  -2  14      -2.38386218        -4284.768    -1.000
   4   3p3/2 -1/2  -2   4      -2.38358433        -1441.435    -0.324
   4   3p1/2 -1/2   1   5      -2.46002561        -7549.454     0.323
   4   3p3/2  1/2  -2   3      -2.38330848         1415.423     0.343
   4   3p1/2  1/2   1   3      -2.46030270         7575.661    -0.343
   4   3p3/2  3/2  -2   3      -2.38303461         4284.573     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.199
                                      (S)             1.205
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000097

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873550      -345274.864    -0.997
   5   1s1/2  1/2  -1   2    -109.40873631       345274.866     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666525       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666576        23349.225     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758266        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758283        -1182.244    -0.333
   5   2p1/2 -1/2   1   6      -4.00993378        -6010.072     0.333
   5   2p3/2  1/2  -2   2      -3.97758300         1182.275     0.333
   5   2p1/2  1/2   1   3      -4.00993361         6010.040    -0.333
   5   2p3/2  3/2  -2   2      -3.97758317         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568488     -1761353.912    -0.992
   6   1s1/2  1/2  -1   2    -355.64568365      1761353.918     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818912      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818646       154128.838     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083971       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083884        -8615.359    -0.333
   6   2p1/2 -1/2   1   5     -31.71382830       -45067.121     0.332
   6   2p3/2  1/2  -2   6     -31.29083796         8615.269     0.333
   6   2p1/2  1/2   1   2     -31.71382916        45067.209    -0.332
   6   2p3/2  3/2  -2   2     -31.29083709        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989609       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988690        21253.745     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625371        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625035         -991.464    -0.333
   6   3p1/2 -1/2   1   5      -1.70449639        -5199.738     0.333
   6   3p3/2  1/2  -2   3      -1.65624700          991.116     0.333
   6   3p1/2  1/2   1   3      -1.70449972         5200.082    -0.333
   6   3p3/2  3/2  -2   3      -1.65624364         2973.873     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:  0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314816     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314744      2023733.555     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00902309      -180158.197    -0.998
   7   2s1/2  1/2  -1   2     -43.00907677       180157.897     0.998
                                                     -0.300     0.000

   7   2p3/2 -3/2  -2   9     -35.61302406       -30276.008    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303801       -10091.314    -0.333
   7   2p1/2 -1/2   1   5     -36.13334144       -53013.918     0.332
   7   2p3/2  1/2  -2   3     -35.61305197        10092.675     0.333
   7   2p1/2  1/2   1   3     -36.13332779        53012.609    -0.332
   7   2p3/2  3/2  -2   2     -35.61306592        30275.957     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95208535       -25412.056    -1.000
   7   3s1/2  1/2  -1   3      -3.95222329        25412.159     1.000
                                                      0.104    -0.000

   7   3p3/2 -3/2  -2  14      -2.03334791        -3605.081    -1.000
   7   3p3/2 -1/2  -2   3      -2.03339258        -1199.496    -0.335
   7   3p1/2 -1/2   1   5      -2.09498741        -6334.309     0.335
   7   3p3/2  1/2  -2   3      -2.03343732         1203.914     0.331
   7   3p1/2  1/2   1   3      -2.09494251         6329.865    -0.331
   7   3p3/2  3/2  -2   3      -2.03348212         3605.107     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.199
                                      (S)            -0.200
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000027

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850475     -2312162.036    -0.990
   8   1s1/2  1/2  -1   2    -430.21850835      2312161.914     0.990
                                                     -0.122     0.000

   8   2s1/2 -1/2  -1   7     -48.06265609      -209112.312    -0.998
   8   2s1/2  1/2  -1   3     -48.06340411       209108.146     0.998
                                                     -4.166     0.000

   8   2p3/2 -3/2  -2   9     -40.11742348       -35187.158    -0.998
   8   2p3/2 -1/2  -2   3     -40.11761867       -11719.854    -0.333
   8   2p1/2 -1/2   1   5     -40.75141050       -61892.302     0.332
   8   2p3/2  1/2  -2   3     -40.11781397        11738.041     0.332
   8   2p1/2  1/2   1   3     -40.75121952        61874.830    -0.331
   8   2p3/2  3/2  -2   3     -40.11800939        35186.454     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.50024119       -29951.393    -1.000
   8   3s1/2  1/2  -1   3      -4.50199525        29953.208     1.000
                                                      1.815    -0.000

   8   3p3/2 -3/2  -2  14      -2.39262963        -4287.522    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318941        -1403.325    -0.353
   8   3p1/2 -1/2   1   5      -2.47055611        -7594.050     0.353
   8   3p3/2  1/2  -2   3      -2.39375745         1456.900     0.313
   8   3p1/2  1/2   1   3      -2.46998546         7540.066    -0.313
   8   3p3/2  3/2  -2   3      -2.39433412         4287.933     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.462
                                      (S)            -2.472
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000169


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210001
                  INT       -0.0321210001     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000161886
                  INT       -0.0000161886     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003940
                  INT        0.0000003940     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280278803
                  INT       -0.0280278803     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000331717
                  INT       -0.0000331717     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000103729
                  INT       -0.0000103729     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032042319
                  INT       -0.0032042319     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003447152
                  INT       -0.0003447152     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000071865
                  INT        0.0000071865     RAT   1.0000000000
 IT   4  charge   DNS        0.0133021507
                  INT        0.0133021507     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004326305
                  INT       -0.0004326305     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005298
                  INT       -0.0000005298     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984425
                  INT       -0.0326984425     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000166284
                  INT       -0.0000166284     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000227
                  INT       -0.0000000227     RAT   0.9999999999
 IT   6  charge   DNS       -0.0482351309
                  INT       -0.0482351309     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000836761
                  INT       -0.0000836761     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000023350
                  INT        0.0000023350     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396099345
                  INT       -0.0396099345     RAT   1.0000000000
 IT   7  spin     DNS        0.0000272778
                  INT        0.0000272778     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000073555
                  INT       -0.0000073555     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221151835
                  INT       -0.0221151835     RAT   1.0000000000
 IT   8  spin     DNS        0.0006517060
                  INT        0.0006517060     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000325062
                  INT       -0.0000325062     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000032137
 <SCF>:     TOTDOSEF    31.3324797942  TOTDOSEFX   31.3324797942

 <CHRDNS>:  TOTNOS       9.0000032137  DQ           0.0000032137
 <CHRDNS>:  TOTDOS      31.3324797942  TOTDOSX     31.3324797942


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000321 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69873726


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.20 s      0.00
  p    1.6245   1.5356    0.0011  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0026   0.0001  -0.00017 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0044  -0.0000  -0.00016 -0.00000    -0.20 v+c   -0.20
 E_band         1.28614318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.25 s      0.09
  p    2.7371   0.6657   -0.0026  -0.0000   0.00002 -0.00000    -0.01 ns    -0.00
  d   16.9875   2.6026   -0.0656  -0.0009   0.00302 -0.00004    -0.01 cor    0.09
  f    0.3878   0.0666    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2929   3.8983   -0.0676  -0.0010   0.00302 -0.00005    -0.26 v+c   -0.17
 E_band         2.21300411 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.55 s      0.51
  p    2.5586   0.7313   -0.0016  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0408  -0.0052   0.00132  0.00008     0.04 cor    0.51
  f    0.3736   0.0634    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.3145   4.9917   -0.0418  -0.0054   0.00132  0.00007    -0.51 v+c    0.00
 E_band         2.86275374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -0.95 s      1.20
  p    2.4968   0.7718   -0.0011  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0285  -0.0119  -0.00304  0.00011     0.09 cor    1.20
  f    0.3599   0.0605    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2206   6.0709    0.0280  -0.0122  -0.00304  0.00010    -0.86 v+c    0.34
 E_band         3.49914777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0006   0.0000  -0.00000 -0.00000     0.14 s      0.00
  p    1.5604   1.5397    0.0013  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0013  -0.0002   0.00012 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0003  -0.0002   0.00010  0.00000     0.15 v+c    0.15
 E_band         1.26768332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0005  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0007  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0261  -0.0002  -0.00117  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0270  -0.0005  -0.00119  0.00002    -0.05 v+c   -0.03
 E_band         2.16561868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0005   0.0000  -0.00000 -0.00000     0.11 s     -0.20
  p    2.1073   0.7788    0.0008  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0452   0.0021  -0.00137 -0.00005    -0.02 cor   -0.20
  f    0.3690   0.0654   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  19.8925   5.0237    0.0462   0.0019  -0.00139 -0.00005     0.09 v+c   -0.10
 E_band         2.80905467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0005   0.0002  -0.00000 -0.00000     1.43 s     -2.47
  p    2.0896   0.8112    0.0004   0.0003  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.2320   4.6075    0.0384   0.0243   0.00863 -0.00032    -0.23 cor   -2.46
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9072   6.1042    0.0391   0.0247   0.00862 -0.00033     1.20 v+c   -1.26
 E_band         3.45957933 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0016           -0.00005
 E_band         4.88608265 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679170918399     
 <SCF>:   QEL    21.898325959616788     
 <SCF>:   QEL    22.991719269854077     
 <SCF>:   QEL    24.070927734171590     
 <SCF>:   QEL    13.009002639888211     
 <SCF>:   QEL    21.932544548347757     
 <SCF>:   QEL    23.023729554955480     
 <SCF>:   QEL    24.104152131296836     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  7.4056D-06     B =  4.1077D-06
     rms-error for type  2:  V =  3.7784D-06     B =  8.9232D-06
     rms-error for type  3:  V =  6.5497D-06     B =  6.9420D-06
     rms-error for type  4:  V =  2.3158D-06     B =  2.7574D-05
     rms-error for type  5:  V =  5.2589D-06     B =  1.5044D-06
     rms-error for type  6:  V =  1.5282D-06     B =  2.2235D-06
     rms-error for type  7:  V =  2.4423D-06     B =  1.3626D-06
     rms-error for type  8:  V =  8.0309D-06     B =  6.6782D-05
     iter. 102     average:  V =  8.0309D-06     B =  6.6782D-05

     execution time for last iteration        11.935 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 102 ERR 0.803E-05 0.668E-04 EF  0.69874 -0.00000 D  31.332 M   0.0016  -0.0000
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625071     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135842     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691673
          Ti     2  22   2  p  3/2     -31.268674     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470263
          Cr     8  24   3  p  3/2      -2.393482     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930191      -345271.879    -0.997
   1   1s1/2  1/2  -1   2    -109.38929965       345271.881     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230377       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230127        23338.528     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307655        -3544.220    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307557        -1181.497    -0.333
   1   2p1/2 -1/2   1   5      -3.99540025        -6005.673     0.333
   1   2p3/2  1/2  -2   2      -3.96307458         1181.317     0.333
   1   2p1/2  1/2   1   2      -3.99540123         6005.853    -0.333
   1   2p3/2  3/2  -2   2      -3.96307360         3544.220     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    -355.62507163     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62507128      1761355.326     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585225      -154129.668    -0.999
   2   2s1/2  1/2  -1   2     -38.13583124       154129.781     0.999
                                                      0.113    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868202       -25846.390    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867645        -8615.751    -0.333
   2   2p1/2 -1/2   1   5     -31.69167041       -45067.707     0.332
   2   2p3/2  1/2  -2   3     -31.26867089         8615.182     0.333
   2   2p1/2  1/2   1   2     -31.69167587        45068.257    -0.332
   2   2p3/2  3/2  -2   2     -31.26866532        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277975       -21224.916    -1.000
   2   3s1/2  1/2  -1   3      -3.37271914        21224.893     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.64063348        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061363         -990.107    -0.332
   2   3p1/2 -1/2   1   5      -1.68870763        -5187.542     0.332
   2   3p3/2  1/2  -2   3      -1.64059379          988.046     0.334
   2   3p1/2  1/2   1   3      -1.68872751         5189.609    -0.334
   2   3p3/2  3/2  -2   3      -1.64057397         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000039

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353573     -2023733.325    -0.991
   3   1s1/2  1/2  -1   1    -392.03353485      2023733.342     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.98899328      -180157.606    -0.998
   3   2s1/2  1/2  -1   3     -42.98886664       180158.301     0.998
                                                      0.696    -0.000

   3   2p3/2 -3/2  -2   9     -35.59303886       -30276.034    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300560       -10093.653    -0.333
   3   2p1/2 -1/2   1   5     -36.11326479       -53011.906     0.332
   3   2p3/2  1/2  -2   3     -35.59297234        10090.410     0.333
   3   2p1/2  1/2   1   3     -36.11329736        53015.030    -0.332
   3   2p3/2  3/2  -2   2     -35.59293909        30276.151     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93563391       -25390.386    -1.000
   3   3s1/2  1/2  -1   3      -3.93530497        25390.168     1.000
                                                     -0.218     0.000

   3   3p3/2 -3/2  -2  14      -2.01793336        -3599.805    -1.000
   3   3p3/2 -1/2  -2   4      -2.01782572        -1205.266    -0.329
   3   3p1/2 -1/2   1   5      -2.07915988        -6317.691     0.328
   3   3p3/2  1/2  -2   3      -2.01771845         1194.668     0.338
   3   3p1/2  1/2   1   3      -2.07926747         6328.339    -0.338
   3   3p3/2  3/2  -2   3      -2.01761156         3599.754     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.492
                                      (S)             0.495
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000094

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577252     -2312159.688    -0.990
   4   1s1/2  1/2  -1   2    -430.20576984      2312159.745     0.990
                                                      0.058    -0.000

   4   2s1/2 -1/2  -1   7     -48.05121620      -209108.223    -0.998
   4   2s1/2  1/2  -1   3     -48.05087109       209110.140     0.998
                                                      1.917    -0.000

   4   2p3/2 -3/2  -2   9     -40.10581284       -35186.383    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572259       -11733.052    -0.332
   4   2p1/2 -1/2   1   5     -40.73922641       -61879.080     0.331
   4   2p3/2  1/2  -2   3     -40.10563236        11724.650     0.333
   4   2p1/2  1/2   1   3     -40.73931465        61887.153    -0.332
   4   2p3/2  3/2  -2   3     -40.10554216        35186.707     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49090716       -29941.239    -1.000
   4   3s1/2  1/2  -1   3      -4.49009608        29940.412     1.000
                                                     -0.827     0.000

   4   3p3/2 -3/2  -2  14      -2.38384281        -4284.764    -1.000
   4   3p3/2 -1/2  -2   4      -2.38357814        -1440.803    -0.324
   4   3p1/2 -1/2   1   5      -2.46003209        -7550.091     0.324
   4   3p3/2  1/2  -2   3      -2.38331530         1416.017     0.342
   4   3p1/2  1/2   1   3      -2.46029613         7575.063    -0.342
   4   3p3/2  3/2  -2   3      -2.38305425         4284.578     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.143
                                      (S)             1.148
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000093

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873447      -345274.863    -0.997
   5   1s1/2  1/2  -1   2    -109.40873524       345274.865     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666494       -23349.223    -1.000
   5   2s1/2  1/2  -1   2      -6.76666542        23349.225     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758237        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758253        -1182.245    -0.333
   5   2p1/2 -1/2   1   6      -4.00993347        -6010.071     0.333
   5   2p3/2  1/2  -2   2      -3.97758269         1182.275     0.333
   5   2p1/2  1/2   1   3      -4.00993330         6010.041    -0.333
   5   2p3/2  3/2  -2   2      -3.97758285         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568385     -1761353.912    -0.992
   6   1s1/2  1/2  -1   2    -355.64568266      1761353.917     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818854      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818620       154128.836     0.999
                                                      0.007    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083908       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083830        -8615.354    -0.333
   6   2p1/2 -1/2   1   5     -31.71382784       -45067.125     0.332
   6   2p3/2  1/2  -2   6     -31.29083752         8615.274     0.333
   6   2p1/2  1/2   1   2     -31.71382862        45067.204    -0.332
   6   2p3/2  3/2  -2   2     -31.29083673        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989562       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988745        21253.745     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625321        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625021         -991.446    -0.333
   6   3p1/2 -1/2   1   5      -1.70449659        -5199.756     0.333
   6   3p3/2  1/2  -2   3      -1.65624720          991.134     0.333
   6   3p1/2  1/2   1   3      -1.70449958         5200.064    -0.333
   6   3p3/2  3/2  -2   3      -1.65624420         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000022

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314713     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314643      2023733.555     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00902428      -180158.185    -0.998
   7   2s1/2  1/2  -1   2     -43.00907435       180157.905     0.998
                                                     -0.280     0.000

   7   2p3/2 -3/2  -2   9     -35.61302480       -30276.006    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303781       -10091.360    -0.333
   7   2p1/2 -1/2   1   5     -36.13334030       -53013.873     0.332
   7   2p3/2  1/2  -2   3     -35.61305082        10092.628     0.333
   7   2p1/2  1/2   1   2     -36.13332757        53012.653    -0.332
   7   2p3/2  3/2  -2   2     -35.61306383        30275.958     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95209008       -25412.059    -1.000
   7   3s1/2  1/2  -1   3      -3.95221868        25412.156     1.000
                                                      0.097    -0.000

   7   3p3/2 -3/2  -2  14      -2.03335252        -3605.082    -1.000
   7   3p3/2 -1/2  -2   3      -2.03339417        -1199.645    -0.335
   7   3p1/2 -1/2   1   5      -2.09498594        -6334.159     0.335
   7   3p3/2  1/2  -2   3      -2.03343587         1203.764     0.331
   7   3p1/2  1/2   1   3      -2.09494409         6330.016    -0.331
   7   3p3/2  3/2  -2   3      -2.03347763         3605.106     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.185
                                      (S)            -0.186
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000025

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850670     -2312162.035    -0.990
   8   1s1/2  1/2  -1   2    -430.21851016      2312161.919     0.990
                                                     -0.117     0.000

   8   2s1/2 -1/2  -1   7     -48.06267214      -209112.229    -0.998
   8   2s1/2  1/2  -1   3     -48.06338998       209108.232     0.998
                                                     -3.997     0.000

   8   2p3/2 -3/2  -2   9     -40.11743634       -35187.144    -0.998
   8   2p3/2 -1/2  -2   3     -40.11762366       -11720.220    -0.333
   8   2p1/2 -1/2   1   5     -40.75140769       -61891.951     0.332
   8   2p3/2  1/2  -2   3     -40.11781108        11737.673     0.332
   8   2p1/2  1/2   1   3     -40.75122441        61875.184    -0.331
   8   2p3/2  3/2  -2   3     -40.11799862        35186.469     0.998
                                                      0.010     0.000

   8   3s1/2 -1/2  -1  11      -4.50027691       -29951.432    -1.000
   8   3s1/2  1/2  -1   3      -4.50196017        29953.174     1.000
                                                      1.742    -0.000

   8   3p3/2 -3/2  -2  14      -2.39266430        -4287.531    -1.000
   8   3p3/2 -1/2  -2   4      -2.39320181        -1404.338    -0.352
   8   3p1/2 -1/2   1   5      -2.47054422        -7593.030     0.352
   8   3p3/2  1/2  -2   3      -2.39374694         1455.749     0.314
   8   3p1/2  1/2   1   3      -2.46999659         7541.225    -0.314
   8   3p3/2  3/2  -2   3      -2.39430000         4287.925     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.362
                                      (S)            -2.373
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000162


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210065
                  INT       -0.0321210065     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000155519
                  INT       -0.0000155519     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003769
                  INT        0.0000003769     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280278075
                  INT       -0.0280278075     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000322043
                  INT       -0.0000322043     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000099343
                  INT       -0.0000099343     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032042310
                  INT       -0.0032042310     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003307256
                  INT       -0.0003307256     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000068968
                  INT        0.0000068968     RAT   1.0000000000
 IT   4  charge   DNS        0.0133022708
                  INT        0.0133022708     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004141431
                  INT       -0.0004141431     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004759
                  INT       -0.0000004759     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984349
                  INT       -0.0326984349     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000159645
                  INT       -0.0000159645     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000255
                  INT       -0.0000000255     RAT   0.9999999961
 IT   6  charge   DNS       -0.0482351250
                  INT       -0.0482351250     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000803643
                  INT       -0.0000803643     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000022198
                  INT        0.0000022198     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396099596
                  INT       -0.0396099596     RAT   1.0000000000
 IT   7  spin     DNS        0.0000250228
                  INT        0.0000250228     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000069993
                  INT       -0.0000069993     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221153783
                  INT       -0.0221153783     RAT   1.0000000000
 IT   8  spin     DNS        0.0006246608
                  INT        0.0006246608     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000311684
                  INT       -0.0000311684     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000011806
 <SCF>:     TOTDOSEF    31.3325070917  TOTDOSEFX   31.3325070917

 <CHRDNS>:  TOTNOS       9.0000011806  DQ           0.0000011806
 <CHRDNS>:  TOTDOS      31.3325070917  TOTDOSX     31.3325070917


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000118 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69873722


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.19 s      0.00
  p    1.6245   1.5356    0.0011  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0025   0.0001  -0.00017 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0005   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0042  -0.0000  -0.00015 -0.00000    -0.19 v+c   -0.19
 E_band         1.28614320 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.24 s      0.09
  p    2.7371   0.6657   -0.0025  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9875   2.6026   -0.0628  -0.0009   0.00290 -0.00004    -0.01 cor    0.09
  f    0.3878   0.0666    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2929   3.8983   -0.0647  -0.0009   0.00289 -0.00004    -0.25 v+c   -0.16
 E_band         2.21300395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.52 s      0.49
  p    2.5586   0.7313   -0.0016  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0390  -0.0050   0.00126  0.00007     0.04 cor    0.49
  f    0.3736   0.0634    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.3145   4.9917   -0.0400  -0.0052   0.00126  0.00007    -0.49 v+c    0.00
 E_band         2.86275347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0001  -0.0002  -0.00000  0.00000    -0.91 s      1.15
  p    2.4968   0.7718   -0.0011  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   17.1888   4.5998    0.0271  -0.0113  -0.00289  0.00010     0.09 cor    1.14
  f    0.3599   0.0605    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2207   6.0709    0.0266  -0.0116  -0.00288  0.00010    -0.82 v+c    0.32
 E_band         3.49914759 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0005   0.0000  -0.00000 -0.00000     0.14 s      0.00
  p    1.5604   1.5397    0.0013  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0013  -0.0002   0.00011 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0002  -0.0002   0.00010  0.00000     0.14 v+c    0.14
 E_band         1.26768314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0005  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0006  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0250  -0.0002  -0.00112  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0259  -0.0004  -0.00114  0.00001    -0.05 v+c   -0.03
 E_band         2.16561841 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0005   0.0000  -0.00000 -0.00000     0.10 s     -0.19
  p    2.1073   0.7788    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0432   0.0019  -0.00131 -0.00005    -0.02 cor   -0.19
  f    0.3690   0.0654   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  19.8924   5.0237    0.0442   0.0018  -0.00133 -0.00005     0.09 v+c   -0.10
 E_band         2.80905473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0005   0.0002  -0.00000 -0.00000     1.38 s     -2.37
  p    2.0896   0.8112    0.0004   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2321   4.6075    0.0368   0.0233   0.00829 -0.00031    -0.22 cor   -2.36
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9073   6.1042    0.0374   0.0237   0.00827 -0.00031     1.16 v+c   -1.21
 E_band         3.45957974 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0015           -0.00005
 E_band         4.88608252 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679782576384     
 <SCF>:   QEL    21.898325666941915     
 <SCF>:   QEL    22.991718963346575     
 <SCF>:   QEL    24.070927128079191     
 <SCF>:   QEL    13.009002437732914     
 <SCF>:   QEL    21.932544299573486     
 <SCF>:   QEL    23.023730077457927     
 <SCF>:   QEL    24.104152070555621     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.3090D-06     B =  4.0528D-06
     rms-error for type  2:  V =  2.2906D-06     B =  1.1514D-05
     rms-error for type  3:  V =  1.8239D-06     B =  8.6762D-06
     rms-error for type  4:  V =  7.6414D-06     B =  2.4190D-05
     rms-error for type  5:  V =  3.1808D-06     B =  1.7120D-06
     rms-error for type  6:  V =  4.0611D-06     B =  4.4068D-06
     rms-error for type  7:  V =  4.9030D-06     B =  3.8842D-06
     rms-error for type  8:  V =  4.8350D-06     B =  6.4820D-05
     iter. 103     average:  V =  7.6414D-06     B =  6.4820D-05

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 103 ERR 0.764E-05 0.648E-04 EF  0.69874 -0.00000 D  31.333 M   0.0015  -0.0000
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625075     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135843     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691675
          Ti     2  22   2  p  3/2     -31.268675     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033538     2     2    core     -
          V      3  23   2  s  1/2     -42.988931     2     4    core     -
          V      3  23   2  p  1/2     -36.113282
          V      3  23   2  p  3/2     -35.592990     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205774     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053145     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470263
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930096      -345271.876    -0.997
   1   1s1/2  1/2  -1   2    -109.38929881       345271.877     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230374       -23338.529    -1.000
   1   2s1/2  1/2  -1   2      -6.75230136        23338.529     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307658        -3544.220    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307565        -1181.492    -0.333
   1   2p1/2 -1/2   1   5      -3.99540038        -6005.678     0.333
   1   2p3/2  1/2  -2   2      -3.96307471         1181.321     0.333
   1   2p1/2  1/2   1   2      -3.99540131         6005.849    -0.333
   1   2p3/2  3/2  -2   2      -3.96307378         3544.220     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    -355.62507526     -1761355.328    -0.992
   2   1s1/2  1/2  -1   1    -355.62507492      1761355.329     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585327      -154129.673    -0.999
   2   2s1/2  1/2  -1   2     -38.13583305       154129.782     0.999
                                                      0.109    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868335       -25846.391    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867799        -8615.741    -0.333
   2   2p1/2 -1/2   1   5     -31.69167217       -45067.719     0.332
   2   2p3/2  1/2  -2   3     -31.26867264         8615.193     0.333
   2   2p1/2  1/2   1   2     -31.69167742        45068.248    -0.332
   2   2p3/2  3/2  -2   2     -31.26866728        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277899       -21224.917    -1.000
   2   3s1/2  1/2  -1   3      -3.37272064        21224.895     1.000
                                                     -0.022     0.000

   2   3p3/2 -3/2  -2  14      -1.64063270        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061358         -990.068    -0.332
   2   3p1/2 -1/2   1   5      -1.68870833        -5187.581     0.332
   2   3p3/2  1/2  -2   3      -1.64059448          988.084     0.334
   2   3p1/2  1/2   1   3      -1.68872747         5189.571    -0.334
   2   3p3/2  3/2  -2   3      -1.64057540         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000038

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353874     -2023733.329    -0.991
   3   1s1/2  1/2  -1   1    -392.03353790      2023733.345     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.98899123      -180157.624    -0.998
   3   2s1/2  1/2  -1   3     -42.98887024       180158.289     0.998
                                                      0.665    -0.000

   3   2p3/2 -3/2  -2   9     -35.59303763       -30276.037    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300586       -10093.581    -0.333
   3   2p1/2 -1/2   1   5     -36.11326654       -53011.977     0.332
   3   2p3/2  1/2  -2   3     -35.59297409        10090.482     0.333
   3   2p1/2  1/2   1   3     -36.11329765        53014.961    -0.332
   3   2p3/2  3/2  -2   2     -35.59294232        30276.150     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93562683       -25390.383    -1.000
   3   3s1/2  1/2  -1   3      -3.93531257        25390.174     1.000
                                                     -0.208     0.000

   3   3p3/2 -3/2  -2  14      -2.01792642        -3599.804    -1.000
   3   3p3/2 -1/2  -2   4      -2.01782360        -1205.026    -0.329
   3   3p1/2 -1/2   1   5      -2.07916250        -6317.933     0.329
   3   3p3/2  1/2  -2   3      -2.01772112         1194.901     0.338
   3   3p1/2  1/2   1   3      -2.07926529         6328.105    -0.337
   3   3p3/2  3/2  -2   3      -2.01761899         3599.755     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.470
                                      (S)             0.473
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000090

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577497     -2312159.694    -0.990
   4   1s1/2  1/2  -1   2    -430.20577246      2312159.748     0.990
                                                      0.054    -0.000

   4   2s1/2 -1/2  -1   7     -48.05120689      -209108.279    -0.998
   4   2s1/2  1/2  -1   3     -48.05088135       209110.087     0.998
                                                      1.808    -0.000

   4   2p3/2 -3/2  -2   9     -40.10580580       -35186.393    -0.998
   4   2p3/2 -1/2  -2   3     -40.10572067       -11732.814    -0.332
   4   2p1/2 -1/2   1   5     -40.73922955       -61879.311     0.331
   4   2p3/2  1/2  -2   3     -40.10563556        11724.888     0.333
   4   2p1/2  1/2   1   3     -40.73931279        61886.926    -0.332
   4   2p3/2  3/2  -2   3     -40.10555047        35186.698     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49088452       -29941.217    -1.000
   4   3s1/2  1/2  -1   3      -4.49011934        29940.437     1.000
                                                     -0.779     0.000

   4   3p3/2 -3/2  -2  14      -2.38382079        -4284.759    -1.000
   4   3p3/2 -1/2  -2   4      -2.38357119        -1440.082    -0.325
   4   3p1/2 -1/2   1   5      -2.46003965        -7550.818     0.324
   4   3p3/2  1/2  -2   3      -2.38332321         1416.698     0.342
   4   3p1/2  1/2   1   3      -2.46028875         7574.378    -0.342
   4   3p3/2  3/2  -2   3      -2.38307683         4284.583     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.079
                                      (S)             1.083
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000088

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873247      -345274.859    -0.997
   5   1s1/2  1/2  -1   2    -109.40873320       345274.861     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666453       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666499        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758201        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758216        -1182.246    -0.333
   5   2p1/2 -1/2   1   6      -4.00993309        -6010.070     0.333
   5   2p3/2  1/2  -2   2      -3.97758231         1182.274     0.333
   5   2p1/2  1/2   1   3      -4.00993293         6010.042    -0.333
   5   2p3/2  3/2  -2   2      -3.97758246         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568235     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568121      1761353.915     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818797      -154128.826    -0.999
   6   2s1/2  1/2  -1   2     -38.15818581       154128.833     0.999
                                                      0.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083841       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083768        -8615.351    -0.333
   6   2p1/2 -1/2   1   5     -31.71382727       -45067.126     0.332
   6   2p3/2  1/2  -2   6     -31.29083695         8615.277     0.333
   6   2p1/2  1/2   1   2     -31.71382799        45067.200    -0.332
   6   2p3/2  3/2  -2   2     -31.29083622        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989558       -21253.736    -1.000
   6   3s1/2  1/2  -1   3      -3.38988800        21253.745     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625313        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625033         -991.435    -0.333
   6   3p1/2 -1/2   1   5      -1.70449693        -5199.767     0.333
   6   3p3/2  1/2  -2   3      -1.65624754          991.145     0.333
   6   3p1/2  1/2   1   3      -1.70449970         5200.053    -0.333
   6   3p3/2  3/2  -2   3      -1.65624474         2973.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.021
  *********************************************************


          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  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314541     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314475      2023733.554     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00902524      -180158.171    -0.998
   7   2s1/2  1/2  -1   2     -43.00907125       180157.914     0.998
                                                     -0.257     0.000

   7   2p3/2 -3/2  -2   9     -35.61302522       -30276.004    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303718       -10091.411    -0.333
   7   2p1/2 -1/2   1   5     -36.13333861       -53013.823     0.332
   7   2p3/2  1/2  -2   3     -35.61304913        10092.577     0.333
   7   2p1/2  1/2   1   2     -36.13332692        53012.701    -0.332
   7   2p3/2  3/2  -2   2     -35.61306108        30275.960     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95209547       -25412.062    -1.000
   7   3s1/2  1/2  -1   3      -3.95221362        25412.151     1.000
                                                      0.089    -0.000

   7   3p3/2 -3/2  -2  14      -2.03335778        -3605.083    -1.000
   7   3p3/2 -1/2  -2   3      -2.03339604        -1199.811    -0.335
   7   3p1/2 -1/2   1   5      -2.09498439        -6333.991     0.335
   7   3p3/2  1/2  -2   3      -2.03343435         1203.595     0.332
   7   3p1/2  1/2   1   3      -2.09494594         6330.186    -0.331
   7   3p3/2  3/2  -2   3      -2.03347270         3605.105     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.170
                                      (S)            -0.171
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000023

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850963     -2312162.036    -0.990
   8   1s1/2  1/2  -1   2    -430.21851294      2312161.925     0.990
                                                     -0.111     0.000

   8   2s1/2 -1/2  -1   7     -48.06269062      -209112.134    -0.998
   8   2s1/2  1/2  -1   3     -48.06337373       209108.330     0.998
                                                     -3.804     0.000

   8   2p3/2 -3/2  -2   9     -40.11745120       -35187.128    -0.998
   8   2p3/2 -1/2  -2   3     -40.11762946       -11720.642    -0.333
   8   2p1/2 -1/2   1   5     -40.75140451       -61891.548     0.332
   8   2p3/2  1/2  -2   3     -40.11780782        11737.250     0.332
   8   2p1/2  1/2   1   3     -40.75123010        61875.592    -0.331
   8   2p3/2  3/2  -2   3     -40.11798627        35186.486     0.998
                                                      0.010     0.000

   8   3s1/2 -1/2  -1  11      -4.50031813       -29951.477    -1.000
   8   3s1/2  1/2  -1   3      -4.50191985        29953.135     1.000
                                                      1.658    -0.000

   8   3p3/2 -3/2  -2  14      -2.39270432        -4287.541    -1.000
   8   3p3/2 -1/2  -2   4      -2.39321615        -1405.508    -0.351
   8   3p1/2 -1/2   1   5      -2.47053063        -7591.852     0.351
   8   3p3/2  1/2  -2   3      -2.39373486         1454.428     0.315
   8   3p1/2  1/2   1   3      -2.47000952         7542.557    -0.315
   8   3p3/2  3/2  -2   3      -2.39426076         4287.916     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.247
                                      (S)            -2.257
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000154


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210317
                  INT       -0.0321210317     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000148045
                  INT       -0.0000148045     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003572
                  INT        0.0000003572     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280275824
                  INT       -0.0280275824     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000310071
                  INT       -0.0000310071     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000094362
                  INT       -0.0000094362     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032041624
                  INT       -0.0032041624     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003145133
                  INT       -0.0003145133     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000065561
                  INT        0.0000065561     RAT   1.0000000000
 IT   4  charge   DNS        0.0133023543
                  INT        0.0133023543     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003928444
                  INT       -0.0003928444     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004220
                  INT       -0.0000004220     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984347
                  INT       -0.0326984347     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000151947
                  INT       -0.0000151947     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000280
                  INT       -0.0000000280     RAT   0.9999999991
 IT   6  charge   DNS       -0.0482351271
                  INT       -0.0482351271     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000765359
                  INT       -0.0000765359     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000020902
                  INT        0.0000020902     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396100401
                  INT       -0.0396100401     RAT   1.0000000000
 IT   7  spin     DNS        0.0000225612
                  INT        0.0000225612     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000065957
                  INT       -0.0000065957     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221156772
                  INT       -0.0221156772     RAT   1.0000000000
 IT   8  spin     DNS        0.0005935430
                  INT        0.0005935430     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000296280
                  INT       -0.0000296280     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000031113
 <SCF>:     TOTDOSEF    31.3324963407  TOTDOSEFX   31.3324963407

 <CHRDNS>:  TOTNOS       9.0000031113  DQ           0.0000031113
 <CHRDNS>:  TOTDOS      31.3324963407  TOTDOSX     31.3324963407


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000311 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69873712


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.18 s      0.00
  p    1.6245   1.5356    0.0010  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0024   0.0001  -0.00016 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0005   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0040  -0.0000  -0.00014 -0.00000    -0.18 v+c   -0.18
 E_band         1.28614289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000   0.00000  0.00000    -0.23 s      0.09
  p    2.7371   0.6657   -0.0023  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9875   2.6026   -0.0596  -0.0009   0.00276 -0.00004    -0.01 cor    0.09
  f    0.3878   0.0666    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2929   3.8983   -0.0614  -0.0009   0.00275 -0.00004    -0.24 v+c   -0.15
 E_band         2.21300373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.50 s      0.47
  p    2.5586   0.7313   -0.0015  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0369  -0.0048   0.00120  0.00007     0.04 cor    0.47
  f    0.3736   0.0634    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.3145   4.9917   -0.0379  -0.0050   0.00120  0.00007    -0.47 v+c    0.00
 E_band         2.86275309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.86 s      1.08
  p    2.4968   0.7718   -0.0010  -0.0002   0.00003 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0256  -0.0107  -0.00272  0.00010     0.08 cor    1.08
  f    0.3599   0.0605    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2207   6.0709    0.0250  -0.0110  -0.00271  0.00009    -0.78 v+c    0.30
 E_band         3.49914736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0005   0.0000  -0.00000 -0.00000     0.13 s      0.00
  p    1.5604   1.5397    0.0012  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0012  -0.0001   0.00010 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0002  -0.0002   0.00009  0.00000     0.13 v+c    0.14
 E_band         1.26768288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0005  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.2118   0.7197    0.0006  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0237  -0.0002  -0.00106  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0245  -0.0004  -0.00107  0.00001    -0.05 v+c   -0.03
 E_band         2.16561832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0005   0.0000  -0.00000 -0.00000     0.10 s     -0.17
  p    2.1073   0.7788    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0410   0.0018  -0.00124 -0.00005    -0.02 cor   -0.17
  f    0.3690   0.0654   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  19.8924   5.0237    0.0419   0.0017  -0.00126 -0.00005     0.08 v+c   -0.09
 E_band         2.80905437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0005   0.0002  -0.00000 -0.00000     1.31 s     -2.26
  p    2.0896   0.8112    0.0003   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2322   4.6075    0.0350   0.0222   0.00789 -0.00030    -0.21 cor   -2.25
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9073   6.1042    0.0356   0.0226   0.00788 -0.00030     1.10 v+c   -1.15
 E_band         3.45957986 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0015           -0.00004
 E_band         4.88608209 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679732539538     
 <SCF>:   QEL    21.898325471691479     
 <SCF>:   QEL    22.991718876750834     
 <SCF>:   QEL    24.070926924049289     
 <SCF>:   QEL    13.009002560190698     
 <SCF>:   QEL    21.932544560878025     
 <SCF>:   QEL    23.023730143477064     
 <SCF>:   QEL    24.104152004768093     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  9.4932D-06     B =  3.0335D-06
     rms-error for type  2:  V =  7.5115D-06     B =  1.2984D-05
     rms-error for type  3:  V =  1.4378D-06     B =  1.0338D-05
     rms-error for type  4:  V =  1.1498D-05     B =  2.1482D-05
     rms-error for type  5:  V =  5.5388D-06     B =  2.8480D-06
     rms-error for type  6:  V =  4.2893D-06     B =  4.9049D-06
     rms-error for type  7:  V =  4.8228D-06     B =  7.5501D-06
     rms-error for type  8:  V =  2.1680D-06     B =  6.1800D-05
     iter. 104     average:  V =  1.1498D-05     B =  6.1800D-05

     execution time for last iteration        11.937 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 104 ERR 0.115E-04 0.618E-04 EF  0.69874 -0.00000 D  31.332 M   0.0015  -0.0000
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625076     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135844     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691675
          Ti     2  22   2  p  3/2     -31.268676     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033539     2     2    core     -
          V      3  23   2  s  1/2     -42.988931     2     4    core     -
          V      3  23   2  p  1/2     -36.113282
          V      3  23   2  p  3/2     -35.592990     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205774     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739272
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645681     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053145     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470263
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930096      -345271.876    -0.997
   1   1s1/2  1/2  -1   2    -109.38929894       345271.877     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230375       -23338.530    -1.000
   1   2s1/2  1/2  -1   2      -6.75230150        23338.529     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307659        -3544.220    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307571        -1181.487    -0.333
   1   2p1/2 -1/2   1   5      -3.99540049        -6005.683     0.333
   1   2p3/2  1/2  -2   2      -3.96307483         1181.326     0.333
   1   2p1/2  1/2   1   2      -3.99540138         6005.844    -0.333
   1   2p3/2  3/2  -2   2      -3.96307395         3544.220     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    -355.62507653     -1761355.329    -0.992
   2   1s1/2  1/2  -1   1    -355.62507623      1761355.330     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585365      -154129.675    -0.999
   2   2s1/2  1/2  -1   2     -38.13583392       154129.782     0.999
                                                      0.107    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868384       -25846.392    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867862        -8615.734    -0.333
   2   2p1/2 -1/2   1   5     -31.69167294       -45067.726     0.332
   2   2p3/2  1/2  -2   3     -31.26867340         8615.200     0.333
   2   2p1/2  1/2   1   2     -31.69167806        45068.242    -0.332
   2   2p3/2  3/2  -2   2     -31.26866817        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277847       -21224.918    -1.000
   2   3s1/2  1/2  -1   3      -3.37272144        21224.896     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64063218        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061349         -990.046    -0.332
   2   3p1/2 -1/2   1   5      -1.68870867        -5187.604     0.332
   2   3p3/2  1/2  -2   3      -1.64059481          988.106     0.334
   2   3p1/2  1/2   1   3      -1.68872738         5189.549    -0.334
   2   3p3/2  3/2  -2   3      -1.64057615         2967.221     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000038

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353960     -2023733.330    -0.991
   3   1s1/2  1/2  -1   1    -392.03353881      2023733.346     0.991
                                                      0.015    -0.000

   3   2s1/2 -1/2  -1   7     -42.98898825      -180157.643    -0.998
   3   2s1/2  1/2  -1   3     -42.98887387       180158.271     0.998
                                                      0.628    -0.000

   3   2p3/2 -3/2  -2   9     -35.59303541       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300537       -10093.496    -0.333
   3   2p1/2 -1/2   1   5     -36.11326778       -53012.059     0.332
   3   2p3/2  1/2  -2   3     -35.59297534        10090.567     0.333
   3   2p1/2  1/2   1   3     -36.11329719        53014.880    -0.332
   3   2p3/2  3/2  -2   2     -35.59294531        30276.147     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93561835       -25390.377    -1.000
   3   3s1/2  1/2  -1   3      -3.93532129        25390.180     1.000
                                                     -0.197     0.000

   3   3p3/2 -3/2  -2  14      -2.01791813        -3599.803    -1.000
   3   3p3/2 -1/2  -2   4      -2.01782095        -1204.745    -0.329
   3   3p1/2 -1/2   1   5      -2.07916540        -6318.215     0.329
   3   3p3/2  1/2  -2   3      -2.01772408         1195.174     0.337
   3   3p1/2  1/2   1   3      -2.07926256         6327.831    -0.337
   3   3p3/2  3/2  -2   3      -2.01762752         3599.757     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.444
                                      (S)             0.447
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000085

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577564     -2312159.696    -0.990
   4   1s1/2  1/2  -1   2    -430.20577328      2312159.747     0.990
                                                      0.051    -0.000

   4   2s1/2 -1/2  -1   7     -48.05119646      -209108.339    -0.998
   4   2s1/2  1/2  -1   3     -48.05089240       209110.028     0.998
                                                      1.689    -0.000

   4   2p3/2 -3/2  -2   9     -40.10579772       -35186.403    -0.998
   4   2p3/2 -1/2  -2   3     -40.10571821       -11732.552    -0.332
   4   2p1/2 -1/2   1   5     -40.73923265       -61879.562     0.331
   4   2p3/2  1/2  -2   3     -40.10563872        11725.150     0.333
   4   2p1/2  1/2   1   3     -40.73931039        61886.675    -0.332
   4   2p3/2  3/2  -2   3     -40.10555925        35186.688     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49085941       -29941.192    -1.000
   4   3s1/2  1/2  -1   3      -4.49014473        29940.464     1.000
                                                     -0.728     0.000

   4   3p3/2 -3/2  -2  14      -2.38379637        -4284.753    -1.000
   4   3p3/2 -1/2  -2   4      -2.38356334        -1439.289    -0.325
   4   3p1/2 -1/2   1   5      -2.46004779        -7551.617     0.325
   4   3p3/2  1/2  -2   3      -2.38333173         1417.448     0.341
   4   3p1/2  1/2   1   3      -2.46028046         7573.622    -0.341
   4   3p3/2  3/2  -2   3      -2.38310151         4284.589     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.007
                                      (S)             1.012
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000082

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873229      -345274.859    -0.997
   5   1s1/2  1/2  -1   2    -109.40873296       345274.860     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666456       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666498        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758205        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758218        -1182.247    -0.333
   5   2p1/2 -1/2   1   6      -4.00993309        -6010.068     0.333
   5   2p3/2  1/2  -2   2      -3.97758232         1182.272     0.333
   5   2p1/2  1/2   1   3      -4.00993295         6010.043    -0.333
   5   2p3/2  3/2  -2   2      -3.97758245         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568204     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568095      1761353.915     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818780      -154128.827    -0.999
   6   2s1/2  1/2  -1   2     -38.15818607       154128.831     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083823       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083762        -8615.345    -0.333
   6   2p1/2 -1/2   1   5     -31.71382733       -45067.132     0.332
   6   2p3/2  1/2  -2   6     -31.29083701         8615.283     0.333
   6   2p1/2  1/2   1   2     -31.71382793        45067.194    -0.332
   6   2p3/2  3/2  -2   2     -31.29083640        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989504       -21253.736    -1.000
   6   3s1/2  1/2  -1   3      -3.38988881        21253.745     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625256        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625023         -991.411    -0.333
   6   3p1/2 -1/2   1   5      -1.70449728        -5199.791     0.333
   6   3p3/2  1/2  -2   3      -1.65624789          991.169     0.333
   6   3p1/2  1/2   1   3      -1.70449960         5200.029    -0.333
   6   3p3/2  3/2  -2   3      -1.65624556         2973.873     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:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314493     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05314431      2023733.554     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00902757      -180158.157    -0.998
   7   2s1/2  1/2  -1   2     -43.00906859       180157.927     0.998
                                                     -0.230     0.000

   7   2p3/2 -3/2  -2   9     -35.61302697       -30276.001    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303762       -10091.475    -0.333
   7   2p1/2 -1/2   1   5     -36.13333777       -53013.761     0.332
   7   2p3/2  1/2  -2   3     -35.61304828        10092.513     0.333
   7   2p1/2  1/2   1   2     -36.13332735        53012.762    -0.332
   7   2p3/2  3/2  -2   2     -35.61305893        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95210202       -25412.067    -1.000
   7   3s1/2  1/2  -1   3      -3.95220730        25412.147     1.000
                                                      0.080    -0.000

   7   3p3/2 -3/2  -2  14      -2.03336417        -3605.084    -1.000
   7   3p3/2 -1/2  -2   3      -2.03339825        -1200.017    -0.335
   7   3p1/2 -1/2   1   5      -2.09498239        -6333.785     0.335
   7   3p3/2  1/2  -2   3      -2.03343237         1203.387     0.332
   7   3p1/2  1/2   1   3      -2.09494814         6330.395    -0.332
   7   3p3/2  3/2  -2   3      -2.03346653         3605.104     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.151
                                      (S)            -0.152
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000020

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851069     -2312162.034    -0.990
   8   1s1/2  1/2  -1   2    -430.21851382      2312161.929     0.990
                                                     -0.105     0.000

   8   2s1/2 -1/2  -1   7     -48.06270979      -209112.031    -0.998
   8   2s1/2  1/2  -1   3     -48.06335576       209108.434     0.998
                                                     -3.597     0.000

   8   2p3/2 -3/2  -2   9     -40.11746637       -35187.111    -0.998
   8   2p3/2 -1/2  -2   3     -40.11763495       -11721.092    -0.333
   8   2p1/2 -1/2   1   5     -40.75140040       -61891.116     0.332
   8   2p3/2  1/2  -2   3     -40.11780361        11736.798     0.332
   8   2p1/2  1/2   1   3     -40.75123547        61876.027    -0.331
   8   2p3/2  3/2  -2   3     -40.11797237        35186.503     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.50036195       -29951.523    -1.000
   8   3s1/2  1/2  -1   3      -4.50187661        29953.091     1.000
                                                      1.568    -0.000

   8   3p3/2 -3/2  -2  14      -2.39274689        -4287.552    -1.000
   8   3p3/2 -1/2  -2   4      -2.39323125        -1406.762    -0.350
   8   3p1/2 -1/2   1   5      -2.47051600        -7590.589     0.350
   8   3p3/2  1/2  -2   3      -2.39372178         1453.021     0.316
   8   3p1/2  1/2   1   3      -2.47002320         7543.974    -0.316
   8   3p3/2  3/2  -2   3      -2.39421873         4287.906     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.125
                                      (S)            -2.135
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000146


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210386
                  INT       -0.0321210386     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000140200
                  INT       -0.0000140200     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003361
                  INT        0.0000003361     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280274506
                  INT       -0.0280274506     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000299535
                  INT       -0.0000299535     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000088899
                  INT       -0.0000088899     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032041351
                  INT       -0.0032041351     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002966381
                  INT       -0.0002966381     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000061671
                  INT        0.0000061671     RAT   1.0000000000
 IT   4  charge   DNS        0.0133024735
                  INT        0.0133024735     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003697189
                  INT       -0.0003697189     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003596
                  INT       -0.0000003596     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984271
                  INT       -0.0326984271     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000143705
                  INT       -0.0000143705     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000309
                  INT       -0.0000000309     RAT   1.0000000009
 IT   6  charge   DNS       -0.0482351119
                  INT       -0.0482351119     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000723739
                  INT       -0.0000723739     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019348
                  INT        0.0000019348     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396100870
                  INT       -0.0396100870     RAT   1.0000000000
 IT   7  spin     DNS        0.0000194015
                  INT        0.0000194015     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000061418
                  INT       -0.0000061418     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221159123
                  INT       -0.0221159123     RAT   1.0000000000
 IT   8  spin     DNS        0.0005598827
                  INT        0.0005598827     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000279747
                  INT       -0.0000279747     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000021599
 <SCF>:     TOTDOSEF    31.3325081642  TOTDOSEFX   31.3325081642

 <CHRDNS>:  TOTNOS       9.0000021599  DQ           0.0000021599
 <CHRDNS>:  TOTDOS      31.3325081642  TOTDOSX     31.3325081642


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000216 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.69873706


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.17 s      0.00
  p    1.6245   1.5356    0.0010  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0022   0.0001  -0.00015 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0005   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0038  -0.0000  -0.00013 -0.00000    -0.17 v+c   -0.17
 E_band         1.28614265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000   0.00000  0.00000    -0.22 s      0.09
  p    2.7371   0.6657   -0.0022  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9875   2.6026   -0.0561  -0.0008   0.00260 -0.00004    -0.01 cor    0.09
  f    0.3878   0.0666    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2929   3.8983   -0.0579  -0.0009   0.00260 -0.00004    -0.23 v+c   -0.14
 E_band         2.21300349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.47 s      0.45
  p    2.5586   0.7313   -0.0014  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.2069   3.5910   -0.0347  -0.0045   0.00113  0.00007     0.03 cor    0.44
  f    0.3736   0.0634    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.3145   4.9917   -0.0356  -0.0047   0.00114  0.00006    -0.44 v+c    0.00
 E_band         2.86275282 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.81 s      1.01
  p    2.4968   0.7718   -0.0010  -0.0002   0.00003 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0238  -0.0100  -0.00253  0.00009     0.08 cor    1.01
  f    0.3599   0.0605    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum  20.2207   6.0709    0.0233  -0.0103  -0.00252  0.00009    -0.73 v+c    0.28
 E_band         3.49914720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0005   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.5604   1.5397    0.0011  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0012  -0.0001   0.00010 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0002  -0.0002   0.00009  0.00000     0.12 v+c    0.13
 E_band         1.26768271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0004  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.2118   0.7197    0.0005  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0223  -0.0002  -0.00099  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  15.2742   3.9325    0.0230  -0.0004  -0.00101  0.00001    -0.05 v+c   -0.03
 E_band         2.16561813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0005   0.0000  -0.00000 -0.00000     0.08 s     -0.15
  p    2.1073   0.7788    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0385   0.0016  -0.00117 -0.00004    -0.02 cor   -0.15
  f    0.3690   0.0654   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  19.8924   5.0237    0.0393   0.0015  -0.00119 -0.00004     0.07 v+c   -0.08
 E_band         2.80905408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0004   0.0002  -0.00000 -0.00000     1.24 s     -2.13
  p    2.0896   0.8112    0.0003   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2322   4.6075    0.0329   0.0209   0.00747 -0.00028    -0.19 cor   -2.13
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9074   6.1042    0.0335   0.0213   0.00745 -0.00028     1.04 v+c   -1.09
 E_band         3.45958038 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0014           -0.00004
 E_band         4.88608182 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679573384167     
 <SCF>:   QEL    21.898325213432685     
 <SCF>:   QEL    22.991718911934004     
 <SCF>:   QEL    24.070926786596967     
 <SCF>:   QEL    13.009002587612340     
 <SCF>:   QEL    21.932544560739171     
 <SCF>:   QEL    23.023730191571797     
 <SCF>:   QEL    24.104152458458550     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  9.9427D-06     B =  3.3858D-06
     rms-error for type  2:  V =  1.0551D-05     B =  1.6734D-05
     rms-error for type  3:  V =  2.5896D-06     B =  9.9924D-06
     rms-error for type  4:  V =  1.2668D-05     B =  1.6581D-05
     rms-error for type  5:  V =  6.1407D-06     B =  2.3320D-06
     rms-error for type  6:  V =  5.6160D-06     B =  8.3542D-06
     rms-error for type  7:  V =  5.1155D-06     B =  1.1867D-05
     rms-error for type  8:  V =  5.1941D-06     B =  6.0498D-05
     iter. 105     average:  V =  1.2668D-05     B =  6.0498D-05

     execution time for last iteration        11.945 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 105 ERR 0.127E-04 0.605E-04 EF  0.69874 -0.00000 D  31.333 M   0.0014  -0.0000
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625075     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135843     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691675
          Ti     2  22   2  p  3/2     -31.268675     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033539     2     2    core     -
          V      3  23   2  s  1/2     -42.988931     2     4    core     -
          V      3  23   2  p  1/2     -36.113282
          V      3  23   2  p  3/2     -35.592990     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205774     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408732     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645681     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053145     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470263
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930061      -345271.875    -0.997
   1   1s1/2  1/2  -1   2    -109.38929857       345271.877     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230360       -23338.530    -1.000
   1   2s1/2  1/2  -1   2      -6.75230134        23338.529     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307644        -3544.220    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307555        -1181.488    -0.333
   1   2p1/2 -1/2   1   5      -3.99540033        -6005.682     0.333
   1   2p3/2  1/2  -2   2      -3.96307467         1181.325     0.333
   1   2p1/2  1/2   1   2      -3.99540122         6005.845    -0.333
   1   2p3/2  3/2  -2   2      -3.96307378         3544.220     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    -355.62507561     -1761355.328    -0.992
   2   1s1/2  1/2  -1   1    -355.62507530      1761355.330     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585301      -154129.675    -0.999
   2   2s1/2  1/2  -1   2     -38.13583339       154129.781     0.999
                                                      0.106    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868318       -25846.391    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867799        -8615.733    -0.333
   2   2p1/2 -1/2   1   5     -31.69167233       -45067.727     0.332
   2   2p3/2  1/2  -2   3     -31.26867279         8615.201     0.333
   2   2p1/2  1/2   1   2     -31.69167742        45068.240    -0.332
   2   2p3/2  3/2  -2   2     -31.26866760        25846.410     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277814       -21224.917    -1.000
   2   3s1/2  1/2  -1   3      -3.37272147        21224.896     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64063188        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061330         -990.040    -0.332
   2   3p1/2 -1/2   1   5      -1.68870860        -5187.609     0.332
   2   3p3/2  1/2  -2   3      -1.64059475          988.112     0.334
   2   3p1/2  1/2   1   3      -1.68872719         5189.543    -0.334
   2   3p3/2  3/2  -2   3      -1.64057620         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.086
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000037

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353918     -2023733.330    -0.991
   3   1s1/2  1/2  -1   1    -392.03353838      2023733.345     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.98898843      -180157.640    -0.998
   3   2s1/2  1/2  -1   3     -42.98887319       180158.273     0.998
                                                      0.633    -0.000

   3   2p3/2 -3/2  -2   9     -35.59303549       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300522       -10093.507    -0.333
   3   2p1/2 -1/2   1   5     -36.11326740       -53012.048     0.332
   3   2p3/2  1/2  -2   3     -35.59297496        10090.556     0.333
   3   2p1/2  1/2   1   3     -36.11329704        53014.891    -0.332
   3   2p3/2  3/2  -2   2     -35.59294470        30276.147     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93561940       -25390.378    -1.000
   3   3s1/2  1/2  -1   3      -3.93532007        25390.179     1.000
                                                     -0.199     0.000

   3   3p3/2 -3/2  -2  14      -2.01791916        -3599.803    -1.000
   3   3p3/2 -1/2  -2   4      -2.01782124        -1204.782    -0.329
   3   3p1/2 -1/2   1   5      -2.07916495        -6318.178     0.329
   3   3p3/2  1/2  -2   3      -2.01772363         1195.138     0.337
   3   3p1/2  1/2   1   3      -2.07926285         6327.867    -0.337
   3   3p3/2  3/2  -2   3      -2.01762633         3599.756     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.448
                                      (S)             0.450
  *********************************************************


          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    -430.20577524     -2312159.696    -0.990
   4   1s1/2  1/2  -1   2    -430.20577286      2312159.747     0.990
                                                      0.051    -0.000

   4   2s1/2 -1/2  -1   7     -48.05119744      -209108.332    -0.998
   4   2s1/2  1/2  -1   3     -48.05089082       209110.035     0.998
                                                      1.703    -0.000

   4   2p3/2 -3/2  -2   9     -40.10579841       -35186.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10571823       -11732.583    -0.332
   4   2p1/2 -1/2   1   5     -40.73923201       -61879.532     0.331
   4   2p3/2  1/2  -2   3     -40.10563807        11725.118     0.333
   4   2p1/2  1/2   1   3     -40.73931040        61886.705    -0.332
   4   2p3/2  3/2  -2   3     -40.10555793        35186.690     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49086233       -29941.194    -1.000
   4   3s1/2  1/2  -1   3      -4.49014163        29940.460     1.000
                                                     -0.734     0.000

   4   3p3/2 -3/2  -2  14      -2.38379922        -4284.754    -1.000
   4   3p3/2 -1/2  -2   4      -2.38356421        -1439.383    -0.325
   4   3p1/2 -1/2   1   5      -2.46004675        -7551.522     0.325
   4   3p3/2  1/2  -2   3      -2.38333065         1417.359     0.341
   4   3p1/2  1/2   1   3      -2.46028138         7573.712    -0.341
   4   3p3/2  3/2  -2   3      -2.38309850         4284.588     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.016
                                      (S)             1.021
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000083

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873211      -345274.858    -0.997
   5   1s1/2  1/2  -1   2    -109.40873279       345274.860     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666445       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666487        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758193        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758207        -1182.247    -0.333
   5   2p1/2 -1/2   1   6      -4.00993298        -6010.068     0.333
   5   2p3/2  1/2  -2   2      -3.97758221         1182.272     0.333
   5   2p1/2  1/2   1   3      -4.00993284         6010.043    -0.333
   5   2p3/2  3/2  -2   2      -3.97758235         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568195     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568085      1761353.915     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818767      -154128.826    -0.999
   6   2s1/2  1/2  -1   2     -38.15818578       154128.831     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083809       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083744        -8615.347    -0.333
   6   2p1/2 -1/2   1   5     -31.71382711       -45067.130     0.332
   6   2p3/2  1/2  -2   6     -31.29083679         8615.281     0.333
   6   2p1/2  1/2   1   2     -31.71382775        45067.196    -0.332
   6   2p3/2  3/2  -2   2     -31.29083615        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989515       -21253.736    -1.000
   6   3s1/2  1/2  -1   3      -3.38988847        21253.745     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625268        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625020         -991.419    -0.333
   6   3p1/2 -1/2   1   5      -1.70449711        -5199.783     0.333
   6   3p3/2  1/2  -2   3      -1.65624772          991.162     0.333
   6   3p1/2  1/2   1   3      -1.70449957         5200.037    -0.333
   6   3p3/2  3/2  -2   3      -1.65624523         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314507     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05314445      2023733.554     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00902708      -180158.159    -0.998
   7   2s1/2  1/2  -1   2     -43.00906899       180157.925     0.998
                                                     -0.235     0.000

   7   2p3/2 -3/2  -2   9     -35.61302660       -30276.002    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303748       -10091.463    -0.333
   7   2p1/2 -1/2   1   5     -36.13333786       -53013.772     0.332
   7   2p3/2  1/2  -2   3     -35.61304837        10092.525     0.333
   7   2p1/2  1/2   1   2     -36.13332721        53012.751    -0.332
   7   2p3/2  3/2  -2   2     -35.61305925        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95210079       -25412.066    -1.000
   7   3s1/2  1/2  -1   3      -3.95220837        25412.147     1.000
                                                      0.081    -0.000

   7   3p3/2 -3/2  -2  14      -2.03336296        -3605.084    -1.000
   7   3p3/2 -1/2  -2   3      -2.03339780        -1199.980    -0.335
   7   3p1/2 -1/2   1   5      -2.09498269        -6333.822     0.335
   7   3p3/2  1/2  -2   3      -2.03343267         1203.424     0.332
   7   3p1/2  1/2   1   3      -2.09494769         6330.357    -0.332
   7   3p3/2  3/2  -2   3      -2.03346758         3605.104     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.155
                                      (S)            -0.156
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000021

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851034     -2312162.034    -0.990
   8   1s1/2  1/2  -1   2    -430.21851348      2312161.928     0.990
                                                     -0.106     0.000

   8   2s1/2 -1/2  -1   7     -48.06270772      -209112.041    -0.998
   8   2s1/2  1/2  -1   3     -48.06335736       209108.423     0.998
                                                     -3.618     0.000

   8   2p3/2 -3/2  -2   9     -40.11746469       -35187.112    -0.998
   8   2p3/2 -1/2  -2   3     -40.11763422       -11721.047    -0.333
   8   2p1/2 -1/2   1   5     -40.75140062       -61891.158     0.332
   8   2p3/2  1/2  -2   3     -40.11780384        11736.842     0.332
   8   2p1/2  1/2   1   3     -40.75123475        61875.983    -0.331
   8   2p3/2  3/2  -2   3     -40.11797355        35186.501     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.50035755       -29951.519    -1.000
   8   3s1/2  1/2  -1   3      -4.50188081        29953.095     1.000
                                                      1.577    -0.000

   8   3p3/2 -3/2  -2  14      -2.39274261        -4287.551    -1.000
   8   3p3/2 -1/2  -2   4      -2.39322969        -1406.638    -0.350
   8   3p1/2 -1/2   1   5      -2.47051736        -7590.713     0.350
   8   3p3/2  1/2  -2   3      -2.39372300         1453.160     0.316
   8   3p1/2  1/2   1   3      -2.47002178         7543.835    -0.316
   8   3p3/2  3/2  -2   3      -2.39422281         4287.907     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.137
                                      (S)            -2.147
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000146


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210162
                  INT       -0.0321210162     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000140933
                  INT       -0.0000140933     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003383
                  INT        0.0000003383     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280275818
                  INT       -0.0280275818     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000299343
                  INT       -0.0000299343     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000089516
                  INT       -0.0000089516     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032041770
                  INT       -0.0032041770     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002986542
                  INT       -0.0002986542     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000062163
                  INT        0.0000062163     RAT   1.0000000000
 IT   4  charge   DNS        0.0133025263
                  INT        0.0133025263     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003722509
                  INT       -0.0003722509     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003693
                  INT       -0.0000003693     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984181
                  INT       -0.0326984181     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000144532
                  INT       -0.0000144532     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000302
                  INT       -0.0000000302     RAT   0.9999999990
 IT   6  charge   DNS       -0.0482350953
                  INT       -0.0482350953     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000728164
                  INT       -0.0000728164     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019586
                  INT        0.0000019586     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396100397
                  INT       -0.0396100397     RAT   1.0000000000
 IT   7  spin     DNS        0.0000200162
                  INT        0.0000200162     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000062009
                  INT       -0.0000062009     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221158382
                  INT       -0.0221158382     RAT   1.0000000000
 IT   8  spin     DNS        0.0005634383
                  INT        0.0005634383     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000281437
                  INT       -0.0000281437     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999984136
 <SCF>:     TOTDOSEF    31.3325445863  TOTDOSEFX   31.3325445863

 <CHRDNS>:  TOTNOS       8.9999984136  DQ          -0.0000015864
 <CHRDNS>:  TOTDOS      31.3325445863  TOTDOSX     31.3325445863


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000159 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69873711


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.17 s      0.00
  p    1.6245   1.5356    0.0010  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0022   0.0001  -0.00015 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0005   0.0001  -0.00004  0.00000   -0.00
 sum   3.6842   2.9717    0.0038  -0.0000  -0.00014 -0.00000    -0.17 v+c   -0.17
 E_band         1.28614280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000   0.00000  0.00000    -0.22 s      0.09
  p    2.7371   0.6657   -0.0022  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9875   2.6026   -0.0565  -0.0008   0.00262 -0.00004    -0.01 cor    0.09
  f    0.3878   0.0666    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2929   3.8983   -0.0583  -0.0009   0.00261 -0.00004    -0.23 v+c   -0.14
 E_band         2.21300384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.48 s      0.45
  p    2.5586   0.7313   -0.0014  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0349  -0.0046   0.00114  0.00007     0.03 cor    0.45
  f    0.3736   0.0634    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.3145   4.9917   -0.0358  -0.0047   0.00114  0.00006    -0.45 v+c    0.00
 E_band         2.86275311 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.81 s      1.02
  p    2.4968   0.7718   -0.0010  -0.0002   0.00003 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0240  -0.0101  -0.00255  0.00009     0.08 cor    1.02
  f    0.3599   0.0605    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum  20.2207   6.0709    0.0235  -0.0104  -0.00255  0.00009    -0.74 v+c    0.28
 E_band         3.49914760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0005   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.5604   1.5397    0.0011  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0012  -0.0001   0.00010 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0002  -0.0002   0.00009  0.00000     0.13 v+c    0.13
 E_band         1.26768285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0005  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.2118   0.7197    0.0005  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0224  -0.0002  -0.00100  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  15.2743   3.9325    0.0232  -0.0004  -0.00101  0.00001    -0.05 v+c   -0.03
 E_band         2.16561835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0005   0.0000  -0.00000 -0.00000     0.09 s     -0.16
  p    2.1073   0.7788    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0388   0.0017  -0.00118 -0.00004    -0.02 cor   -0.15
  f    0.3690   0.0654   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  19.8924   5.0237    0.0397   0.0015  -0.00120 -0.00004     0.07 v+c   -0.08
 E_band         2.80905424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0004   0.0002  -0.00000 -0.00000     1.24 s     -2.15
  p    2.0896   0.8112    0.0003   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2322   4.6075    0.0332   0.0211   0.00751 -0.00028    -0.20 cor   -2.14
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9074   6.1042    0.0337   0.0215   0.00750 -0.00028     1.04 v+c   -1.09
 E_band         3.45958012 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0014           -0.00004
 E_band         4.88608217 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679595008448     
 <SCF>:   QEL    21.898325615984280     
 <SCF>:   QEL    22.991719027240304     
 <SCF>:   QEL    24.070927115119702     
 <SCF>:   QEL    13.009002571921844     
 <SCF>:   QEL    21.932544692727909     
 <SCF>:   QEL    23.023730115117434     
 <SCF>:   QEL    24.104151623984031     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  8.2943D-06     B =  2.9986D-06
     rms-error for type  2:  V =  7.0215D-06     B =  1.5314D-05
     rms-error for type  3:  V =  2.1850D-06     B =  1.0769D-05
     rms-error for type  4:  V =  1.0339D-05     B =  1.7783D-05
     rms-error for type  5:  V =  7.3580D-06     B =  2.7483D-06
     rms-error for type  6:  V =  3.3079D-06     B =  6.7865D-06
     rms-error for type  7:  V =  5.3252D-06     B =  1.0854D-05
     rms-error for type  8:  V =  3.9390D-06     B =  6.0030D-05
     iter. 106     average:  V =  1.0339D-05     B =  6.0030D-05

     execution time for last iteration        11.947 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 106 ERR 0.103E-04 0.600E-04 EF  0.69874  0.00000 D  31.333 M   0.0014  -0.0000
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625076     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135843     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691675
          Ti     2  22   2  p  3/2     -31.268675     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372750     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688718
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033539     2     2    core     -
          V      3  23   2  s  1/2     -42.988931     2     4    core     -
          V      3  23   2  p  1/2     -36.113282
          V      3  23   2  p  3/2     -35.592990     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205774     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408732     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645681     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053144     2     2    core     -
          V      7  23   2  s  1/2     -43.009048     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613043     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470263
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930009      -345271.875    -0.997
   1   1s1/2  1/2  -1   2    -109.38929813       345271.876     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230340       -23338.530    -1.000
   1   2s1/2  1/2  -1   2      -6.75230123        23338.529     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307624        -3544.220    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307539        -1181.485    -0.333
   1   2p1/2 -1/2   1   5      -3.99540020        -6005.685     0.333
   1   2p3/2  1/2  -2   2      -3.96307453         1181.328     0.333
   1   2p1/2  1/2   1   2      -3.99540105         6005.841    -0.333
   1   2p3/2  3/2  -2   2      -3.96307368         3544.220     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    -355.62507575     -1761355.329    -0.992
   2   1s1/2  1/2  -1   1    -355.62507545      1761355.330     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585261      -154129.677    -0.999
   2   2s1/2  1/2  -1   2     -38.13583356       154129.779     0.999
                                                      0.103    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868286       -25846.392    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867782        -8615.725    -0.333
   2   2p1/2 -1/2   1   5     -31.69167231       -45067.735     0.332
   2   2p3/2  1/2  -2   3     -31.26867277         8615.209     0.333
   2   2p1/2  1/2   1   2     -31.69167725        45068.233    -0.332
   2   2p3/2  3/2  -2   2     -31.26866773        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277723       -21224.916    -1.000
   2   3s1/2  1/2  -1   3      -3.37272220        21224.896     1.000
                                                     -0.020     0.000

   2   3p3/2 -3/2  -2  14      -1.64063099        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061295         -990.012    -0.332
   2   3p1/2 -1/2   1   5      -1.68870878        -5187.637     0.332
   2   3p3/2  1/2  -2   3      -1.64059493          988.140     0.334
   2   3p1/2  1/2   1   3      -1.68872684         5189.515    -0.334
   2   3p3/2  3/2  -2   3      -1.64057692         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.084
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000036

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353935     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353858      2023733.346     0.991
                                                      0.015    -0.000

   3   2s1/2 -1/2  -1   7     -42.98898602      -180157.653    -0.998
   3   2s1/2  1/2  -1   3     -42.98887534       180158.261     0.998
                                                      0.608    -0.000

   3   2p3/2 -3/2  -2   9     -35.59303359       -30276.042    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300452       -10093.449    -0.333
   3   2p1/2 -1/2   1   5     -36.11326789       -53012.104     0.332
   3   2p3/2  1/2  -2   3     -35.59297546        10090.614     0.333
   3   2p1/2  1/2   1   3     -36.11329635        53014.835    -0.332
   3   2p3/2  3/2  -2   2     -35.59294639        30276.145     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93561343       -25390.374    -1.000
   3   3s1/2  1/2  -1   3      -3.93532593        25390.183     1.000
                                                     -0.191     0.000

   3   3p3/2 -3/2  -2  14      -2.01791332        -3599.802    -1.000
   3   3p3/2 -1/2  -2   4      -2.01781929        -1204.589    -0.329
   3   3p1/2 -1/2   1   5      -2.07916681        -6318.372     0.329
   3   3p3/2  1/2  -2   3      -2.01772554         1195.326     0.337
   3   3p1/2  1/2   1   3      -2.07926085         6327.678    -0.337
   3   3p3/2  3/2  -2   3      -2.01763207         3599.757     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.430
                                      (S)             0.432
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000082

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577523     -2312159.698    -0.990
   4   1s1/2  1/2  -1   2    -430.20577296      2312159.747     0.990
                                                      0.049    -0.000

   4   2s1/2 -1/2  -1   7     -48.05119024      -209108.370    -0.998
   4   2s1/2  1/2  -1   3     -48.05089754       209109.996     0.998
                                                      1.626    -0.000

   4   2p3/2 -3/2  -2   9     -40.10579272       -35186.409    -0.998
   4   2p3/2 -1/2  -2   3     -40.10571618       -11732.413    -0.332
   4   2p1/2 -1/2   1   5     -40.73923356       -61879.695     0.331
   4   2p3/2  1/2  -2   3     -40.10563966        11725.288     0.333
   4   2p1/2  1/2   1   3     -40.73930839        61886.542    -0.332
   4   2p3/2  3/2  -2   3     -40.10556316        35186.683     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49084597       -29941.177    -1.000
   4   3s1/2  1/2  -1   3      -4.49015793        29940.477     1.000
                                                     -0.700     0.000

   4   3p3/2 -3/2  -2  14      -2.38378332        -4284.750    -1.000
   4   3p3/2 -1/2  -2   4      -2.38355902        -1438.871    -0.325
   4   3p1/2 -1/2   1   5      -2.46005191        -7552.037     0.325
   4   3p3/2  1/2  -2   3      -2.38333603         1417.845     0.341
   4   3p1/2  1/2   1   3      -2.46027590         7573.222    -0.341
   4   3p3/2  3/2  -2   3      -2.38311434         4284.592     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.970
                                      (S)             0.975
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000079

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873153      -345274.858    -0.997
   5   1s1/2  1/2  -1   2    -109.40873218       345274.859     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666423       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666462        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758172        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758185        -1182.248    -0.333
   5   2p1/2 -1/2   1   6      -4.00993275        -6010.068     0.333
   5   2p3/2  1/2  -2   2      -3.97758198         1182.272     0.333
   5   2p1/2  1/2   1   3      -4.00993262         6010.044    -0.333
   5   2p3/2  3/2  -2   2      -3.97758211         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568155     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64568050      1761353.915     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818737      -154128.826    -0.999
   6   2s1/2  1/2  -1   2     -38.15818558       154128.831     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083778       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083716        -8615.346    -0.333
   6   2p1/2 -1/2   1   5     -31.71382686       -45067.132     0.332
   6   2p3/2  1/2  -2   6     -31.29083654         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71382747        45067.195    -0.332
   6   2p3/2  3/2  -2   2     -31.29083592        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989493       -21253.736    -1.000
   6   3s1/2  1/2  -1   3      -3.38988857        21253.745     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625245        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625008         -991.413    -0.333
   6   3p1/2 -1/2   1   5      -1.70449711        -5199.789     0.333
   6   3p3/2  1/2  -2   3      -1.65624772          991.168     0.333
   6   3p1/2  1/2   1   3      -1.70449945         5200.031    -0.333
   6   3p3/2  3/2  -2   3      -1.65624535         2973.872     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:  0.00000018

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314477     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05314417      2023733.554     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00902831      -180158.151    -0.998
   7   2s1/2  1/2  -1   2     -43.00906724       180157.933     0.998
                                                     -0.218     0.000

   7   2p3/2 -3/2  -2   9     -35.61302749       -30276.000    -0.998
   7   2p3/2 -1/2  -2   4     -35.61303760       -10091.501    -0.333
   7   2p1/2 -1/2   1   5     -36.13333720       -53013.736     0.332
   7   2p3/2  1/2  -2   3     -35.61304771        10092.487     0.333
   7   2p1/2  1/2   1   2     -36.13332732        53012.788    -0.332
   7   2p3/2  3/2  -2   2     -35.61305781        30275.963     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95210460       -25412.069    -1.000
   7   3s1/2  1/2  -1   3      -3.95220448        25412.144     1.000
                                                      0.076    -0.000

   7   3p3/2 -3/2  -2  14      -2.03336668        -3605.085    -1.000
   7   3p3/2 -1/2  -2   3      -2.03339902        -1200.103    -0.335
   7   3p1/2 -1/2   1   5      -2.09498139        -6333.698     0.334
   7   3p3/2  1/2  -2   3      -2.03343139         1203.300     0.332
   7   3p1/2  1/2   1   3      -2.09494890         6330.482    -0.332
   7   3p3/2  3/2  -2   3      -2.03346380         3605.103     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.144
                                      (S)            -0.144
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000019

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851047     -2312162.032    -0.990
   8   1s1/2  1/2  -1   2    -430.21851350      2312161.931     0.990
                                                     -0.102     0.000

   8   2s1/2 -1/2  -1   7     -48.06272000      -209111.972    -0.998
   8   2s1/2  1/2  -1   3     -48.06334492       209108.492     0.998
                                                     -3.480     0.000

   8   2p3/2 -3/2  -2   9     -40.11747429       -35187.101    -0.998
   8   2p3/2 -1/2  -2   3     -40.11763738       -11721.347    -0.333
   8   2p1/2 -1/2   1   5     -40.75139738       -61890.870     0.332
   8   2p3/2  1/2  -2   3     -40.11780055        11736.541     0.332
   8   2p1/2  1/2   1   3     -40.75123783        61876.273    -0.331
   8   2p3/2  3/2  -2   3     -40.11796379        35186.513     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.50038662       -29951.549    -1.000
   8   3s1/2  1/2  -1   3      -4.50185187        29953.066     1.000
                                                      1.517    -0.000

   8   3p3/2 -3/2  -2  14      -2.39277086        -4287.557    -1.000
   8   3p3/2 -1/2  -2   4      -2.39323961        -1407.475    -0.350
   8   3p1/2 -1/2   1   5      -2.47050752        -7589.870     0.349
   8   3p3/2  1/2  -2   3      -2.39371415         1452.225     0.317
   8   3p1/2  1/2   1   3      -2.47003080         7544.777    -0.316
   8   3p3/2  3/2  -2   3      -2.39419468         4287.900     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.056
                                      (S)            -2.065
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000141


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210310
                  INT       -0.0321210310     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000135599
                  INT       -0.0000135599     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003244
                  INT        0.0000003244     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280274502
                  INT       -0.0280274502     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000291004
                  INT       -0.0000291004     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000085972
                  INT       -0.0000085972     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032041433
                  INT       -0.0032041433     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002867824
                  INT       -0.0002867824     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000059564
                  INT        0.0000059564     RAT   1.0000000000
 IT   4  charge   DNS        0.0133025801
                  INT        0.0133025801     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003570095
                  INT       -0.0003570095     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003365
                  INT       -0.0000003365     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326984183
                  INT       -0.0326984183     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000139012
                  INT       -0.0000139012     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000313
                  INT       -0.0000000313     RAT   0.9999999988
 IT   6  charge   DNS       -0.0482350898
                  INT       -0.0482350898     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000700456
                  INT       -0.0000700456     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018617
                  INT        0.0000018617     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396100896
                  INT       -0.0396100896     RAT   1.0000000000
 IT   7  spin     DNS        0.0000181968
                  INT        0.0000181968     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000059130
                  INT       -0.0000059130     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221160128
                  INT       -0.0221160128     RAT   1.0000000000
 IT   8  spin     DNS        0.0005411682
                  INT        0.0005411682     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000270466
                  INT       -0.0000270466     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991672
 <SCF>:     TOTDOSEF    31.3325308142  TOTDOSEFX   31.3325308142

 <CHRDNS>:  TOTNOS       8.9999991672  DQ          -0.0000008328
 <CHRDNS>:  TOTDOS      31.3325308142  TOTDOSX     31.3325308142


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000083 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69873713


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0001  -0.00000  0.00000    -0.16 s      0.00
  p    1.6245   1.5356    0.0009  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0021   0.0001  -0.00015 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum   3.6842   2.9717    0.0036  -0.0000  -0.00013 -0.00000    -0.17 v+c   -0.17
 E_band         1.28614283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000   0.00000  0.00000    -0.21 s      0.08
  p    2.7371   0.6657   -0.0022  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9875   2.6026   -0.0542  -0.0008   0.00252 -0.00003    -0.00 cor    0.08
  f    0.3878   0.0666    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  20.2929   3.8983   -0.0559  -0.0008   0.00251 -0.00004    -0.22 v+c   -0.14
 E_band         2.21300392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.46 s      0.43
  p    2.5586   0.7313   -0.0014  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0335  -0.0044   0.00110  0.00006     0.03 cor    0.43
  f    0.3736   0.0634    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum  21.3145   4.9917   -0.0344  -0.0045   0.00110  0.00006    -0.43 v+c    0.00
 E_band         2.86275318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.78 s      0.97
  p    2.4968   0.7718   -0.0010  -0.0002   0.00003 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0229  -0.0096  -0.00243  0.00009     0.07 cor    0.97
  f    0.3599   0.0605    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum  20.2207   6.0709    0.0224  -0.0099  -0.00242  0.00009    -0.70 v+c    0.27
 E_band         3.49914797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0005   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.5604   1.5397    0.0011  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0011  -0.0001   0.00009 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0002  -0.0002   0.00008  0.00000     0.12 v+c    0.12
 E_band         1.26768290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0004  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.2118   0.7197    0.0005  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0215  -0.0002  -0.00095  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  15.2742   3.9325    0.0222  -0.0004  -0.00097  0.00001    -0.04 v+c   -0.03
 E_band         2.16561834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0004   0.0000  -0.00000 -0.00000     0.08 s     -0.14
  p    2.1073   0.7788    0.0006  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   17.1903   3.5855    0.0371   0.0016  -0.00113 -0.00004    -0.02 cor   -0.14
  f    0.3690   0.0654   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  19.8924   5.0237    0.0380   0.0014  -0.00115 -0.00004     0.06 v+c   -0.08
 E_band         2.80905419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0004   0.0002  -0.00000 -0.00000     1.20 s     -2.06
  p    2.0896   0.8112    0.0003   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2323   4.6075    0.0318   0.0203   0.00723 -0.00027    -0.19 cor   -2.06
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9075   6.1042    0.0323   0.0206   0.00721 -0.00027     1.00 v+c   -1.05
 E_band         3.45958092 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0014           -0.00004
 E_band         4.88608248 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679496478552     
 <SCF>:   QEL    21.898325497406343     
 <SCF>:   QEL    22.991718975653715     
 <SCF>:   QEL    24.070927340121713     
 <SCF>:   QEL    13.009002454140605     
 <SCF>:   QEL    21.932544514796657     
 <SCF>:   QEL    23.023729880645654     
 <SCF>:   QEL    24.104152267951292     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  8.0703D-06     B =  2.6023D-06
     rms-error for type  2:  V =  9.0605D-06     B =  1.6116D-05
     rms-error for type  3:  V =  1.8698D-06     B =  1.0432D-05
     rms-error for type  4:  V =  7.8638D-06     B =  1.5577D-05
     rms-error for type  5:  V =  6.9453D-06     B =  2.9153D-06
     rms-error for type  6:  V =  4.7778D-06     B =  7.0849D-06
     rms-error for type  7:  V =  3.1316D-06     B =  1.3307D-05
     rms-error for type  8:  V =  4.2871D-06     B =  5.8540D-05
     iter. 107     average:  V =  9.0605D-06     B =  5.8540D-05

     execution time for last iteration        11.945 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 107 ERR 0.906E-05 0.585E-04 EF  0.69874  0.00000 D  31.333 M   0.0014  -0.0000
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389298     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625075     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135842     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691674
          Ti     2  22   2  p  3/2     -31.268674     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640604     6    18    core     -

          V      3  23   1  s  1/2    -392.033539     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113282
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205774     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408730     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645680     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713826
          Ti     6  22   2  p  3/2     -31.290836     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053144     2     2    core     -
          V      7  23   2  s  1/2     -43.009047     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613042     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470263
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929848      -345271.873    -0.997
   1   1s1/2  1/2  -1   2    -109.38929670       345271.874     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230280       -23338.529    -1.000
   1   2s1/2  1/2  -1   2      -6.75230082        23338.529     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307563        -3544.220    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307485        -1181.478    -0.333
   1   2p1/2 -1/2   1   5      -3.99539974        -6005.692     0.333
   1   2p3/2  1/2  -2   2      -3.96307407         1181.335     0.333
   1   2p1/2  1/2   1   2      -3.99540052         6005.835    -0.333
   1   2p3/2  3/2  -2   2      -3.96307329         3544.220     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    -355.62507469     -1761355.329    -0.992
   2   1s1/2  1/2  -1   1    -355.62507440      1761355.330     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13585070      -154129.680    -0.999
   2   2s1/2  1/2  -1   2     -38.13583318       154129.775     0.999
                                                      0.095    -0.000

   2   2p3/2 -3/2  -2  10     -31.26868111       -25846.392    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867647        -8615.704    -0.333
   2   2p1/2 -1/2   1   5     -31.69167136       -45067.754     0.332
   2   2p3/2  1/2  -2   2     -31.26867183         8615.229     0.333
   2   2p1/2  1/2   1   2     -31.69167591        45068.213    -0.332
   2   2p3/2  3/2  -2   2     -31.26866718        25846.409     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277462       -21224.914    -1.000
   2   3s1/2  1/2  -1   3      -3.37272398        21224.895     1.000
                                                     -0.019     0.000

   2   3p3/2 -3/2  -2  14      -1.64062848        -2967.226    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061188         -989.937    -0.332
   2   3p1/2 -1/2   1   5      -1.68870913        -5187.712     0.332
   2   3p3/2  1/2  -2   3      -1.64059529          988.214     0.334
   2   3p1/2  1/2   1   3      -1.68872575         5189.440    -0.334
   2   3p3/2  3/2  -2   3      -1.64057871         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.077
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000034

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353928     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353858      2023733.346     0.991
                                                      0.014    -0.000

   3   2s1/2 -1/2  -1   7     -42.98898111      -180157.677    -0.998
   3   2s1/2  1/2  -1   3     -42.98887917       180158.237     0.998
                                                      0.560    -0.000

   3   2p3/2 -3/2  -2   9     -35.59302966       -30276.046    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300288       -10093.337    -0.333
   3   2p1/2 -1/2   1   5     -36.11326852       -53012.212     0.332
   3   2p3/2  1/2  -2   3     -35.59297611        10090.726     0.333
   3   2p1/2  1/2   1   3     -36.11329473        53014.727    -0.332
   3   2p3/2  3/2  -2   2     -35.59294934        30276.141     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93560188       -25390.365    -1.000
   3   3s1/2  1/2  -1   3      -3.93533709        25390.190     1.000
                                                     -0.176     0.000

   3   3p3/2 -3/2  -2  14      -2.01790205        -3599.800    -1.000
   3   3p3/2 -1/2  -2   4      -2.01781545        -1204.218    -0.329
   3   3p1/2 -1/2   1   5      -2.07917030        -6318.744     0.329
   3   3p3/2  1/2  -2   3      -2.01772911         1195.687     0.337
   3   3p1/2  1/2   1   3      -2.07925691         6327.315    -0.337
   3   3p3/2  3/2  -2   3      -2.01764300         3599.759     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.396
                                      (S)             0.398
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000076

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577481     -2312159.702    -0.990
   4   1s1/2  1/2  -1   2    -430.20577277      2312159.746     0.990
                                                      0.044    -0.000

   4   2s1/2 -1/2  -1   7     -48.05117474      -209108.451    -0.998
   4   2s1/2  1/2  -1   3     -48.05091132       209109.914     0.998
                                                      1.463    -0.000

   4   2p3/2 -3/2  -2   9     -40.10578040       -35186.422    -0.998
   4   2p3/2 -1/2  -2   3     -40.10571152       -11732.057    -0.332
   4   2p1/2 -1/2   1   5     -40.73923646       -61880.038     0.331
   4   2p3/2  1/2  -2   3     -40.10564266        11725.644     0.333
   4   2p1/2  1/2   1   3     -40.73930381        61886.200    -0.332
   4   2p3/2  3/2  -2   3     -40.10557381        35186.669     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49081142       -29941.141    -1.000
   4   3s1/2  1/2  -1   3      -4.49019213        29940.512     1.000
                                                     -0.630     0.000

   4   3p3/2 -3/2  -2  14      -2.38374975        -4284.742    -1.000
   4   3p3/2 -1/2  -2   4      -2.38354798        -1437.796    -0.326
   4   3p1/2 -1/2   1   5      -2.46006270        -7553.121     0.326
   4   3p3/2  1/2  -2   3      -2.38334727         1418.869     0.340
   4   3p1/2  1/2   1   3      -2.46026432         7572.189    -0.340
   4   3p3/2  3/2  -2   3      -2.38314760         4284.600     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.874
                                      (S)             0.878
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000071

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872998      -345274.856    -0.997
   5   1s1/2  1/2  -1   2    -109.40873057       345274.857     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666358       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666393        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758109        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758121        -1182.250    -0.333
   5   2p1/2 -1/2   1   6      -4.00993209        -6010.066     0.333
   5   2p3/2  1/2  -2   2      -3.97758132         1182.270     0.333
   5   2p1/2  1/2   1   3      -4.00993198         6010.045    -0.333
   5   2p3/2  3/2  -2   2      -3.97758143         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568046     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64567949      1761353.914     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818644      -154128.825    -0.999
   6   2s1/2  1/2  -1   2     -38.15818474       154128.830     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083682       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083623        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71382596       -45067.133     0.332
   6   2p3/2  1/2  -2   6     -31.29083565         8615.284     0.333
   6   2p1/2  1/2   1   2     -31.71382654        45067.193    -0.332
   6   2p3/2  3/2  -2   2     -31.29083506        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989447       -21253.736    -1.000
   6   3s1/2  1/2  -1   3      -3.38988846        21253.744     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625199        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624976         -991.406    -0.333
   6   3p1/2 -1/2   1   5      -1.70449692        -5199.796     0.333
   6   3p3/2  1/2  -2   3      -1.65624753          991.175     0.333
   6   3p1/2  1/2   1   3      -1.70449913         5200.024    -0.333
   6   3p3/2  3/2  -2   3      -1.65624530         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000017

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314431     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05314376      2023733.555     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00903035      -180158.135    -0.998
   7   2s1/2  1/2  -1   2     -43.00906393       180157.947     0.998
                                                     -0.188     0.000

   7   2p3/2 -3/2  -2   9     -35.61302896       -30275.998    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303768       -10091.569    -0.333
   7   2p1/2 -1/2   1   5     -36.13333590       -53013.670     0.332
   7   2p3/2  1/2  -2   3     -35.61304639        10092.419     0.333
   7   2p1/2  1/2   1   2     -36.13332738        53012.853    -0.332
   7   2p3/2  3/2  -2   2     -35.61305510        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95211133       -25412.073    -1.000
   7   3s1/2  1/2  -1   3      -3.95219744        25412.139     1.000
                                                      0.065    -0.000

   7   3p3/2 -3/2  -2  14      -2.03337325        -3605.086    -1.000
   7   3p3/2 -1/2  -2   3      -2.03340112        -1200.323    -0.334
   7   3p1/2 -1/2   1   5      -2.09497899        -6333.477     0.334
   7   3p3/2  1/2  -2   3      -2.03342902         1203.078     0.332
   7   3p1/2  1/2   1   3      -2.09495099         6330.705    -0.332
   7   3p3/2  3/2  -2   3      -2.03345694         3605.102     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: -0.00000016

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851069     -2312162.029    -0.990
   8   1s1/2  1/2  -1   2    -430.21851347      2312161.936     0.990
                                                     -0.093     0.000

   8   2s1/2 -1/2  -1   7     -48.06274696      -209111.820    -0.998
   8   2s1/2  1/2  -1   3     -48.06331761       209108.643     0.998
                                                     -3.178     0.000

   8   2p3/2 -3/2  -2   9     -40.11749536       -35187.075    -0.998
   8   2p3/2 -1/2  -2   3     -40.11764429       -11722.006    -0.333
   8   2p1/2 -1/2   1   5     -40.75139026       -61890.238     0.332
   8   2p3/2  1/2  -2   3     -40.11779329        11735.880     0.332
   8   2p1/2  1/2   1   3     -40.75124456        61876.908    -0.331
   8   2p3/2  3/2  -2   3     -40.11794236        35186.538     0.998
                                                      0.008     0.000

   8   3s1/2 -1/2  -1  11      -4.50045040       -29951.615    -1.000
   8   3s1/2  1/2  -1   3      -4.50178832        29953.001     1.000
                                                      1.386    -0.000

   8   3p3/2 -3/2  -2  14      -2.39283283        -4287.572    -1.000
   8   3p3/2 -1/2  -2   4      -2.39326130        -1409.319    -0.348
   8   3p1/2 -1/2   1   5      -2.47048592        -7588.011     0.348
   8   3p3/2  1/2  -2   3      -2.39369461         1450.179     0.318
   8   3p1/2  1/2   1   3      -2.47005062         7546.838    -0.318
   8   3p3/2  3/2  -2   3      -2.39413290         4287.886     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.877
                                      (S)            -1.885
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000129


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210390
                  INT       -0.0321210390     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000123898
                  INT       -0.0000123898     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002942
                  INT        0.0000002942     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280273133
                  INT       -0.0280273133     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000269576
                  INT       -0.0000269576     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000078365
                  INT       -0.0000078365     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032041204
                  INT       -0.0032041204     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002618014
                  INT       -0.0002618014     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000054368
                  INT        0.0000054368     RAT   1.0000000000
 IT   4  charge   DNS        0.0133027476
                  INT        0.0133027476     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003243840
                  INT       -0.0003243840     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002647
                  INT       -0.0000002647     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984087
                  INT       -0.0326984087     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000127011
                  INT       -0.0000127011     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000336
                  INT       -0.0000000336     RAT   1.0000000013
 IT   6  charge   DNS       -0.0482350635
                  INT       -0.0482350635     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000641014
                  INT       -0.0000641014     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000016754
                  INT        0.0000016754     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396101414
                  INT       -0.0396101414     RAT   1.0000000000
 IT   7  spin     DNS        0.0000150644
                  INT        0.0000150644     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000053201
                  INT       -0.0000053201     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221162968
                  INT       -0.0221162968     RAT   1.0000000000
 IT   8  spin     DNS        0.0004930534
                  INT        0.0004930534     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000246562
                  INT       -0.0000246562     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999965988
 <SCF>:     TOTDOSEF    31.3325439429  TOTDOSEFX   31.3325439429

 <CHRDNS>:  TOTNOS       8.9999965988  DQ          -0.0000034012
 <CHRDNS>:  TOTDOS      31.3325439429  TOTDOSX     31.3325439429


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000340 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.69873724


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0000  -0.00000  0.00000    -0.15 s      0.00
  p    1.6245   1.5356    0.0008  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0020   0.0001  -0.00013 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum   3.6842   2.9717    0.0033  -0.0000  -0.00012 -0.00000    -0.15 v+c   -0.15
 E_band         1.28614308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.19 s      0.08
  p    2.7371   0.6657   -0.0020  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9875   2.6026   -0.0493  -0.0008   0.00229 -0.00003    -0.00 cor    0.08
  f    0.3878   0.0666    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum  20.2929   3.8983   -0.0508  -0.0008   0.00229 -0.00003    -0.20 v+c   -0.13
 E_band         2.21300430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.42 s      0.40
  p    2.5586   0.7313   -0.0013  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.2070   3.5910   -0.0303  -0.0040   0.00099  0.00006     0.03 cor    0.40
  f    0.3736   0.0634    0.0004   0.0000  -0.00003  0.00000   -0.00
 sum  21.3145   4.9917   -0.0311  -0.0042   0.00100  0.00006    -0.39 v+c    0.00
 E_band         2.86275357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.70 s      0.88
  p    2.4968   0.7718   -0.0009  -0.0002   0.00003 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0206  -0.0087  -0.00217  0.00008     0.07 cor    0.87
  f    0.3599   0.0605    0.0004   0.0000  -0.00003  0.00000   -0.00
 sum  20.2207   6.0709    0.0201  -0.0089  -0.00217  0.00008    -0.64 v+c    0.24
 E_band         3.49914896 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0004   0.0000  -0.00000 -0.00000     0.11 s      0.00
  p    1.5604   1.5397    0.0010  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0010  -0.0001   0.00008 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0002  -0.0002   0.00007  0.00000     0.11 v+c    0.11
 E_band         1.26768313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0004  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.2118   0.7197    0.0005  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0195  -0.0002  -0.00086  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  15.2742   3.9325    0.0202  -0.0004  -0.00088  0.00001    -0.04 v+c   -0.03
 E_band         2.16561849 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0004   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    2.1073   0.7788    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.1902   3.5855    0.0337   0.0014  -0.00103 -0.00004    -0.01 cor   -0.12
  f    0.3690   0.0654   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  19.8924   5.0237    0.0344   0.0012  -0.00104 -0.00004     0.05 v+c   -0.07
 E_band         2.80905440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0004   0.0002  -0.00000 -0.00000     1.09 s     -1.88
  p    2.0896   0.8112    0.0003   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2324   4.6075    0.0290   0.0185   0.00660 -0.00025    -0.17 cor   -1.88
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9076   6.1042    0.0295   0.0188   0.00659 -0.00025     0.92 v+c   -0.96
 E_band         3.45958270 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0012           -0.00004
 E_band         4.88608353 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679377277804     
 <SCF>:   QEL    21.898325449132376     
 <SCF>:   QEL    22.991718881678825     
 <SCF>:   QEL    24.070927766636867     
 <SCF>:   QEL    13.009002086593737     
 <SCF>:   QEL    21.932544195010529     
 <SCF>:   QEL    23.023729564682661     
 <SCF>:   QEL    24.104153160509448     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107341

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  9.3324D-06     B =  1.3590D-06
     rms-error for type  2:  V =  1.0553D-05     B =  1.6326D-05
     rms-error for type  3:  V =  3.2960D-06     B =  1.3418D-05
     rms-error for type  4:  V =  4.1447D-06     B =  1.2166D-05
     rms-error for type  5:  V =  8.0084D-06     B =  4.0409D-06
     rms-error for type  6:  V =  8.0405D-06     B =  6.0829D-06
     rms-error for type  7:  V =  4.1536D-06     B =  1.6850D-05
     rms-error for type  8:  V =  1.4029D-05     B =  5.3700D-05
     iter. 108     average:  V =  1.4029D-05     B =  5.3700D-05

     execution time for last iteration        11.933 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 108 ERR 0.140E-04 0.537E-04 EF  0.69874  0.00000 D  31.333 M   0.0012  -0.0000
     ETOT      -3090.30107341    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389297     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625072     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033538     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205773     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408730     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645680     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158185     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713826
          Ti     6  22   2  p  3/2     -31.290836     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053145     2     2    core     -
          V      7  23   2  s  1/2     -43.009047     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613042     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470263
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929760      -345271.872    -0.997
   1   1s1/2  1/2  -1   2    -109.38929590       345271.874     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230240       -23338.529    -1.000
   1   2s1/2  1/2  -1   2      -6.75230051        23338.528     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307519        -3544.220    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307445        -1181.475    -0.333
   1   2p1/2 -1/2   1   5      -3.99539937        -6005.695     0.333
   1   2p3/2  1/2  -2   2      -3.96307371         1181.338     0.333
   1   2p1/2  1/2   1   2      -3.99540011         6005.831    -0.333
   1   2p3/2  3/2  -2   2      -3.96307296         3544.220     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    -355.62507218     -1761355.328    -0.992
   2   1s1/2  1/2  -1   1    -355.62507189      1761355.329     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584867      -154129.681    -0.999
   2   2s1/2  1/2  -1   2     -38.13583210       154129.770     0.999
                                                      0.089    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867907       -25846.392    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867468        -8615.692    -0.333
   2   2p1/2 -1/2   1   5     -31.69166980       -45067.766     0.332
   2   2p3/2  1/2  -2   2     -31.26867028         8615.242     0.333
   2   2p1/2  1/2   1   2     -31.69167411        45068.200    -0.332
   2   2p3/2  3/2  -2   2     -31.26866589        25846.408     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37277283       -21224.911    -1.000
   2   3s1/2  1/2  -1   3      -3.37272493        21224.894     1.000
                                                     -0.018     0.000

   2   3p3/2 -3/2  -2  14      -1.64062677        -2967.225    -1.000
   2   3p3/2 -1/2  -2   3      -1.64061107         -989.890    -0.332
   2   3p1/2 -1/2   1   5      -1.68870921        -5187.758     0.332
   2   3p3/2  1/2  -2   3      -1.64059537          988.260     0.334
   2   3p1/2  1/2   1   3      -1.68872493         5189.393    -0.334
   2   3p3/2  3/2  -2   3      -1.64057969         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.072
                                      (S)             0.073
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000032

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353818     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353750      2023733.345     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.98897833      -180157.688    -0.998
   3   2s1/2  1/2  -1   3     -42.98888083       180158.224     0.998
                                                      0.536    -0.000

   3   2p3/2 -3/2  -2   9     -35.59302729       -30276.048    -0.998
   3   2p3/2 -1/2  -2   3     -35.59300168       -10093.280    -0.333
   3   2p1/2 -1/2   1   5     -36.11326847       -53012.267     0.332
   3   2p3/2  1/2  -2   3     -35.59297608        10090.783     0.333
   3   2p1/2  1/2   1   3     -36.11329354        53014.672    -0.332
   3   2p3/2  3/2  -2   2     -35.59295048        30276.139     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93559594       -25390.361    -1.000
   3   3s1/2  1/2  -1   3      -3.93534269        25390.193     1.000
                                                     -0.168     0.000

   3   3p3/2 -3/2  -2  14      -2.01789625        -3599.799    -1.000
   3   3p3/2 -1/2  -2   4      -2.01781344        -1204.030    -0.330
   3   3p1/2 -1/2   1   5      -2.07917202        -6318.933     0.329
   3   3p3/2  1/2  -2   3      -2.01773085         1195.871     0.337
   3   3p1/2  1/2   1   3      -2.07925485         6327.130    -0.337
   3   3p3/2  3/2  -2   3      -2.01764849         3599.760     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.379
                                      (S)             0.381
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000073

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577377     -2312159.703    -0.990
   4   1s1/2  1/2  -1   2    -430.20577184      2312159.744     0.990
                                                      0.042    -0.000

   4   2s1/2 -1/2  -1   7     -48.05116716      -209108.489    -0.998
   4   2s1/2  1/2  -1   3     -48.05091765       209109.875     0.998
                                                      1.386    -0.000

   4   2p3/2 -3/2  -2   9     -40.10577427       -35186.429    -0.998
   4   2p3/2 -1/2  -2   3     -40.10570903       -11731.887    -0.332
   4   2p1/2 -1/2   1   5     -40.73923756       -61880.201     0.331
   4   2p3/2  1/2  -2   3     -40.10564381        11725.813     0.333
   4   2p1/2  1/2   1   3     -40.73930135        61886.037    -0.332
   4   2p3/2  3/2  -2   2     -40.10557859        35186.663     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49079493       -29941.124    -1.000
   4   3s1/2  1/2  -1   3      -4.49020830        29940.528     1.000
                                                     -0.596     0.000

   4   3p3/2 -3/2  -2  14      -2.38373374        -4284.738    -1.000
   4   3p3/2 -1/2  -2   4      -2.38354266        -1437.285    -0.327
   4   3p1/2 -1/2   1   5      -2.46006776        -7553.634     0.326
   4   3p3/2  1/2  -2   3      -2.38335252         1419.357     0.340
   4   3p1/2  1/2   1   3      -2.46025875         7571.697    -0.340
   4   3p3/2  3/2  -2   3      -2.38316333         4284.604     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.828
                                      (S)             0.832
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000067

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872979      -345274.856    -0.997
   5   1s1/2  1/2  -1   2    -109.40873034       345274.857     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666343       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666376        23349.226     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758094        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758105        -1182.250    -0.333
   5   2p1/2 -1/2   1   6      -4.00993192        -6010.065     0.333
   5   2p3/2  1/2  -2   2      -3.97758115         1182.269     0.333
   5   2p1/2  1/2   1   3      -4.00993182         6010.046    -0.333
   5   2p3/2  3/2  -2   2      -3.97758126         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568031     -1761353.910    -0.992
   6   1s1/2  1/2  -1   2    -355.64567938      1761353.915     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818605      -154128.825    -0.999
   6   2s1/2  1/2  -1   2     -38.15818424       154128.830     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083643       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083583        -8615.345    -0.333
   6   2p1/2 -1/2   1   5     -31.71382554       -45067.132     0.332
   6   2p3/2  1/2  -2   6     -31.29083522         8615.283     0.333
   6   2p1/2  1/2   1   2     -31.71382614        45067.194    -0.332
   6   2p3/2  3/2  -2   2     -31.29083462        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989435       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988809        21253.742     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625188        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624958         -991.409    -0.333
   6   3p1/2 -1/2   1   5      -1.70449666        -5199.792     0.333
   6   3p3/2  1/2  -2   3      -1.65624728          991.171     0.333
   6   3p1/2  1/2   1   3      -1.70449894         5200.027    -0.333
   6   3p3/2  3/2  -2   3      -1.65624498         2973.872     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000017

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314482     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314430      2023733.555     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00903153      -180158.130    -0.998
   7   2s1/2  1/2  -1   2     -43.00906287       180157.954     0.998
                                                     -0.176     0.000

   7   2p3/2 -3/2  -2   9     -35.61302995       -30275.997    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303808       -10091.598    -0.333
   7   2p1/2 -1/2   1   5     -36.13333573       -53013.643     0.332
   7   2p3/2  1/2  -2   2     -35.61304621        10092.390     0.333
   7   2p1/2  1/2   1   2     -36.13332778        53012.881    -0.332
   7   2p3/2  3/2  -2   2     -35.61305434        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95211409       -25412.076    -1.000
   7   3s1/2  1/2  -1   3      -3.95219443        25412.137     1.000
                                                      0.061    -0.000

   7   3p3/2 -3/2  -2  14      -2.03337594        -3605.086    -1.000
   7   3p3/2 -1/2  -2   3      -2.03340195        -1200.415    -0.334
   7   3p1/2 -1/2   1   5      -2.09497794        -6333.384     0.334
   7   3p3/2  1/2  -2   3      -2.03342797         1202.986     0.332
   7   3p1/2  1/2   1   3      -2.09495182         6330.798    -0.332
   7   3p3/2  3/2  -2   3      -2.03345402         3605.102     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.115
                                      (S)            -0.116
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000015

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851024     -2312162.026    -0.990
   8   1s1/2  1/2  -1   2    -430.21851289      2312161.938     0.990
                                                     -0.089     0.000

   8   2s1/2 -1/2  -1   7     -48.06276018      -209111.745    -0.998
   8   2s1/2  1/2  -1   3     -48.06330408       209108.716     0.998
                                                     -3.029     0.000

   8   2p3/2 -3/2  -2   9     -40.11750565       -35187.062    -0.998
   8   2p3/2 -1/2  -2   3     -40.11764760       -11722.330    -0.333
   8   2p1/2 -1/2   1   5     -40.75138664       -61889.926     0.332
   8   2p3/2  1/2  -2   3     -40.11778962        11735.554     0.332
   8   2p1/2  1/2   1   3     -40.75124777        61877.221    -0.331
   8   2p3/2  3/2  -2   3     -40.11793169        35186.551     0.998
                                                      0.008     0.000

   8   3s1/2 -1/2  -1  11      -4.50048179       -29951.648    -1.000
   8   3s1/2  1/2  -1   3      -4.50175697        29952.969     1.000
                                                      1.321    -0.000

   8   3p3/2 -3/2  -2  14      -2.39286332        -4287.580    -1.000
   8   3p3/2 -1/2  -2   4      -2.39327191        -1410.231    -0.347
   8   3p1/2 -1/2   1   5      -2.47047527        -7587.092     0.347
   8   3p3/2  1/2  -2   3      -2.39368490         1449.174     0.319
   8   3p1/2  1/2   1   3      -2.47006038         7547.850    -0.319
   8   3p3/2  3/2  -2   3      -2.39410242         4287.878     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.789
                                      (S)            -1.796
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000123


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210534
                  INT       -0.0321210534     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000118071
                  INT       -0.0000118071     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002796
                  INT        0.0000002796     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280271574
                  INT       -0.0280271574     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000257747
                  INT       -0.0000257747     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000074704
                  INT       -0.0000074704     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032040695
                  INT       -0.0032040695     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002495397
                  INT       -0.0002495397     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000051807
                  INT        0.0000051807     RAT   1.0000000000
 IT   4  charge   DNS        0.0133028071
                  INT        0.0133028071     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003085345
                  INT       -0.0003085345     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002376
                  INT       -0.0000002376     RAT   1.0000000003
 IT   5  charge   DNS       -0.0326984094
                  INT       -0.0326984094     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000121082
                  INT       -0.0000121082     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000339
                  INT       -0.0000000339     RAT   0.9999999989
 IT   6  charge   DNS       -0.0482350435
                  INT       -0.0482350435     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000611738
                  INT       -0.0000611738     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000015901
                  INT        0.0000015901     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396101827
                  INT       -0.0396101827     RAT   1.0000000000
 IT   7  spin     DNS        0.0000138263
                  INT        0.0000138263     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000050443
                  INT       -0.0000050443     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221164819
                  INT       -0.0221164819     RAT   1.0000000000
 IT   8  spin     DNS        0.0004695212
                  INT        0.0004695212     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000234843
                  INT       -0.0000234843     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999974471
 <SCF>:     TOTDOSEF    31.3325231656  TOTDOSEFX   31.3325231656

 <CHRDNS>:  TOTNOS       8.9999974471  DQ          -0.0000025529
 <CHRDNS>:  TOTDOS      31.3325231656  TOTDOSX     31.3325231656


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000255 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69873732


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0000  -0.00000  0.00000    -0.14 s      0.00
  p    1.6245   1.5356    0.0008  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0019   0.0001  -0.00013 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum   3.6842   2.9717    0.0031  -0.0000  -0.00011 -0.00000    -0.14 v+c   -0.14
 E_band         1.28614326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.07
  p    2.7371   0.6657   -0.0019  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9875   2.6026   -0.0469  -0.0007   0.00219 -0.00003    -0.00 cor    0.07
  f    0.3878   0.0666    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.2929   3.8983   -0.0484  -0.0007   0.00218 -0.00003    -0.19 v+c   -0.12
 E_band         2.21300477 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.40 s      0.38
  p    2.5586   0.7313   -0.0012  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.2069   3.5910   -0.0287  -0.0038   0.00094  0.00006     0.03 cor    0.38
  f    0.3736   0.0634    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  21.3145   4.9917   -0.0295  -0.0040   0.00095  0.00005    -0.38 v+c    0.00
 E_band         2.86275396 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.67 s      0.83
  p    2.4968   0.7718   -0.0008  -0.0002   0.00003 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0195  -0.0082  -0.00205  0.00007     0.06 cor    0.83
  f    0.3599   0.0605    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.2207   6.0709    0.0190  -0.0085  -0.00205  0.00007    -0.60 v+c    0.22
 E_band         3.49914974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0004   0.0000  -0.00000 -0.00000     0.10 s      0.00
  p    1.5604   1.5397    0.0010  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0010  -0.0001   0.00008 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0002  -0.0002   0.00007  0.00000     0.10 v+c    0.11
 E_band         1.26768336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0004  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.2118   0.7197    0.0004  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   12.4536   2.5913    0.0186  -0.0002  -0.00082  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  15.2742   3.9325    0.0192  -0.0003  -0.00083  0.00001    -0.04 v+c   -0.02
 E_band         2.16561873 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0004   0.0000  -0.00000 -0.00000     0.06 s     -0.12
  p    2.1073   0.7788    0.0005  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.1902   3.5855    0.0320   0.0013  -0.00098 -0.00003    -0.01 cor   -0.12
  f    0.3690   0.0654   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  19.8924   5.0237    0.0328   0.0012  -0.00099 -0.00003     0.05 v+c   -0.07
 E_band         2.80905462 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0004   0.0002  -0.00000 -0.00000     1.04 s     -1.80
  p    2.0896   0.8112    0.0002   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2324   4.6075    0.0276   0.0176   0.00630 -0.00023    -0.16 cor   -1.79
  f    0.3544   0.0625   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  23.9076   6.1042    0.0280   0.0179   0.00629 -0.00024     0.87 v+c   -0.92
 E_band         3.45958321 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0012           -0.00003
 E_band         4.88608424 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679238481601     
 <SCF>:   QEL    21.898325865716423     
 <SCF>:   QEL    22.991718956702158     
 <SCF>:   QEL    24.070928311286600     
 <SCF>:   QEL    13.009002052581733     
 <SCF>:   QEL    21.932544243111160     
 <SCF>:   QEL    23.023729465949977     
 <SCF>:   QEL    24.104152557499660     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107342

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  8.3976D-06     B =  8.4213D-07
     rms-error for type  2:  V =  5.6291D-06     B =  1.5041D-05
     rms-error for type  3:  V =  4.3028D-06     B =  1.4707D-05
     rms-error for type  4:  V =  2.3524D-06     B =  1.1262D-05
     rms-error for type  5:  V =  8.9778D-06     B =  4.6108D-06
     rms-error for type  6:  V =  5.0187D-06     B =  4.4400D-06
     rms-error for type  7:  V =  3.6266D-06     B =  1.7798D-05
     rms-error for type  8:  V =  6.2689D-06     B =  5.1071D-05
     iter. 109     average:  V =  8.9778D-06     B =  5.1071D-05

     execution time for last iteration        11.942 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 109 ERR 0.898E-05 0.511E-04 EF  0.69874  0.00000 D  31.333 M   0.0012  -0.0000
     ETOT      -3090.30107342    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389295     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995399
          Al     1  13   2  p  3/2      -3.963073     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135838     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691670
          Ti     2  22   2  p  3/2     -31.268670     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051041     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739268
          Cr     4  24   2  p  3/2     -40.105675     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490501     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408729     2     2    core     -
          Al     5  13   2  s  1/2      -6.766663     2     4    core     -
          Al     5  13   2  p  1/2      -4.009931
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645679     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158184     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713825
          Ti     6  22   2  p  3/2     -31.290835     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053145     2     2    core     -
          V      7  23   2  s  1/2     -43.009047     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613042     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929572      -345271.871    -0.997
   1   1s1/2  1/2  -1   2    -109.38929427       345271.872     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230167       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230005        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307442        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307378        -1181.465    -0.333
   1   2p1/2 -1/2   1   5      -3.99539880        -6005.704     0.333
   1   2p3/2  1/2  -2   2      -3.96307314         1181.348     0.333
   1   2p1/2  1/2   1   2      -3.99539944         6005.821    -0.333
   1   2p3/2  3/2  -2   2      -3.96307250         3544.220     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    -355.62506907     -1761355.327    -0.992
   2   1s1/2  1/2  -1   1    -355.62506878      1761355.328     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584527      -154129.685    -0.999
   2   2s1/2  1/2  -1   2     -38.13583106       154129.761     0.999
                                                      0.076    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867581       -25846.393    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867204        -8615.660    -0.333
   2   2p1/2 -1/2   1   5     -31.69166777       -45067.795     0.332
   2   2p3/2  1/2  -2   2     -31.26866827         8615.273     0.333
   2   2p1/2  1/2   1   2     -31.69167147        45068.169    -0.332
   2   2p3/2  3/2  -2   2     -31.26866450        25846.406     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37276879       -21224.907    -1.000
   2   3s1/2  1/2  -1   3      -3.37272770        21224.892     1.000
                                                     -0.015     0.000

   2   3p3/2 -3/2  -2  14      -1.64062289        -2967.224    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060941         -989.774    -0.332
   2   3p1/2 -1/2   1   5      -1.68870976        -5187.873     0.332
   2   3p3/2  1/2  -2   3      -1.64059594          988.375     0.334
   2   3p1/2  1/2   1   3      -1.68872326         5189.276    -0.334
   2   3p3/2  3/2  -2   3      -1.64058248         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.063
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000028

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353726     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353667      2023733.343     0.991
                                                      0.012    -0.000

   3   2s1/2 -1/2  -1   7     -42.98897114      -180157.723    -0.998
   3   2s1/2  1/2  -1   3     -42.98888659       180158.188     0.998
                                                      0.465    -0.000

   3   2p3/2 -3/2  -2   9     -35.59302146       -30276.054    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299925       -10093.114    -0.333
   3   2p1/2 -1/2   1   5     -36.11326940       -53012.426     0.332
   3   2p3/2  1/2  -2   3     -35.59297704        10090.949     0.333
   3   2p1/2  1/2   1   3     -36.11329114        53014.512    -0.332
   3   2p3/2  3/2  -2   2     -35.59295484        30276.133     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93557895       -25390.349    -1.000
   3   3s1/2  1/2  -1   3      -3.93535931        25390.203     1.000
                                                     -0.146     0.000

   3   3p3/2 -3/2  -2  14      -2.01787964        -3599.796    -1.000
   3   3p3/2 -1/2  -2   4      -2.01780784        -1203.483    -0.330
   3   3p1/2 -1/2   1   5      -2.07917728        -6319.482     0.330
   3   3p3/2  1/2  -2   3      -2.01773622         1196.406     0.336
   3   3p1/2  1/2   1   3      -2.07924913         6326.592    -0.336
   3   3p3/2  3/2  -2   3      -2.01766476         3599.762     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.328
                                      (S)             0.330
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000063

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577275     -2312159.707    -0.990
   4   1s1/2  1/2  -1   2    -430.20577113      2312159.741     0.990
                                                      0.035    -0.000

   4   2s1/2 -1/2  -1   7     -48.05114548      -209108.603    -0.998
   4   2s1/2  1/2  -1   3     -48.05093748       209109.758     0.998
                                                      1.156    -0.000

   4   2p3/2 -3/2  -2   9     -40.10575705       -35186.448    -0.998
   4   2p3/2 -1/2  -2   3     -40.10570267       -11731.381    -0.332
   4   2p1/2 -1/2   1   5     -40.73924192       -61880.686     0.331
   4   2p3/2  1/2  -2   3     -40.10564829        11726.318     0.333
   4   2p1/2  1/2   1   3     -40.73929510        61885.552    -0.332
   4   2p3/2  3/2  -2   2     -40.10559392        35186.643     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49074606       -29941.073    -1.000
   4   3s1/2  1/2  -1   3      -4.49025688        29940.577     1.000
                                                     -0.496     0.000

   4   3p3/2 -3/2  -2  14      -2.38368626        -4284.727    -1.000
   4   3p3/2 -1/2  -2   4      -2.38352703        -1435.767    -0.328
   4   3p1/2 -1/2   1   5      -2.46008319        -7555.164     0.327
   4   3p3/2  1/2  -2   3      -2.38336846         1420.816     0.339
   4   3p1/2  1/2   1   3      -2.46024247         7570.227    -0.339
   4   3p3/2  3/2  -2   3      -2.38321055         4284.615     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.691
                                      (S)             0.694
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000056

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872872      -345274.854    -0.997
   5   1s1/2  1/2  -1   2    -109.40872918       345274.856     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666300       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666326        23349.226     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758053        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758061        -1182.252    -0.333
   5   2p1/2 -1/2   1   6      -4.00993147        -6010.063     0.333
   5   2p3/2  1/2  -2   2      -3.97758069         1182.267     0.333
   5   2p1/2  1/2   1   3      -4.00993138         6010.048    -0.333
   5   2p3/2  3/2  -2   2      -3.97758077         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64567957     -1761353.911    -0.992
   6   1s1/2  1/2  -1   2    -355.64567877      1761353.915     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818515      -154128.824    -0.999
   6   2s1/2  1/2  -1   2     -38.15818334       154128.830     0.999
                                                      0.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083553       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083494        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71382466       -45067.133     0.332
   6   2p3/2  1/2  -2   6     -31.29083435         8615.284     0.333
   6   2p1/2  1/2   1   2     -31.71382525        45067.193    -0.332
   6   2p3/2  3/2  -2   2     -31.29083376        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989396       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988780        21253.741     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625149        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624925         -991.406    -0.333
   6   3p1/2 -1/2   1   5      -1.70449640        -5199.795     0.333
   6   3p3/2  1/2  -2   3      -1.65624702          991.174     0.333
   6   3p1/2  1/2   1   3      -1.70449862         5200.024    -0.333
   6   3p3/2  3/2  -2   3      -1.65624479         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000015

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314519     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314474      2023733.556     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00903497      -180158.110    -0.998
   7   2s1/2  1/2  -1   2     -43.00905897       180157.975     0.998
                                                     -0.135     0.000

   7   2p3/2 -3/2  -2   9     -35.61303266       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303887       -10091.691    -0.333
   7   2p1/2 -1/2   1   5     -36.13333464       -53013.554     0.332
   7   2p3/2  1/2  -2   2     -35.61304509        10092.297     0.333
   7   2p1/2  1/2   1   2     -36.13332856        53012.971    -0.332
   7   2p3/2  3/2  -2   2     -35.61305131        30275.971     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95212342       -25412.082    -1.000
   7   3s1/2  1/2  -1   3      -3.95218485        25412.130     1.000
                                                      0.047    -0.000

   7   3p3/2 -3/2  -2  14      -2.03338504        -3605.088    -1.000
   7   3p3/2 -1/2  -2   3      -2.03340491        -1200.717    -0.334
   7   3p1/2 -1/2   1   5      -2.09497473        -6333.080     0.334
   7   3p3/2  1/2  -2   3      -2.03342480         1202.681     0.332
   7   3p1/2  1/2   1   3      -2.09495477         6331.104    -0.332
   7   3p3/2  3/2  -2   3      -2.03344470         3605.100     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.088
                                      (S)            -0.088
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000011

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851046     -2312162.020    -0.990
   8   1s1/2  1/2  -1   2    -430.21851275      2312161.944     0.990
                                                     -0.076     0.000

   8   2s1/2 -1/2  -1   7     -48.06279929      -209111.527    -0.998
   8   2s1/2  1/2  -1   3     -48.06326529       209108.932     0.998
                                                     -2.595     0.000

   8   2p3/2 -3/2  -2   9     -40.11753628       -35187.026    -0.998
   8   2p3/2 -1/2  -2   3     -40.11765791       -11723.275    -0.333
   8   2p1/2 -1/2   1   5     -40.75137680       -61889.018     0.332
   8   2p3/2  1/2  -2   3     -40.11777959        11734.606     0.332
   8   2p1/2  1/2   1   3     -40.75125782        61878.132    -0.331
   8   2p3/2  3/2  -2   3     -40.11790131        35186.587     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.50057344       -29951.744    -1.000
   8   3s1/2  1/2  -1   3      -4.50166588        29952.876     1.000
                                                      1.132    -0.000

   8   3p3/2 -3/2  -2  14      -2.39295234        -4287.601    -1.000
   8   3p3/2 -1/2  -2   4      -2.39330292        -1412.900    -0.345
   8   3p1/2 -1/2   1   5      -2.47044459        -7584.402     0.345
   8   3p3/2  1/2  -2   3      -2.39365672         1446.261     0.321
   8   3p1/2  1/2   1   3      -2.47008916         7550.786    -0.321
   8   3p3/2  3/2  -2   3      -2.39401385         4287.858     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.532
                                      (S)            -1.538
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000105


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210763
                  INT       -0.0321210763     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000101215
                  INT       -0.0000101215     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002366
                  INT        0.0000002366     RAT   0.9999999998
 IT   2  charge   DNS       -0.0280268854
                  INT       -0.0280268854     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000225916
                  INT       -0.0000225916     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000063863
                  INT       -0.0000063863     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032039984
                  INT       -0.0032039984     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002135610
                  INT       -0.0002135610     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000044263
                  INT        0.0000044263     RAT   1.0000000000
 IT   4  charge   DNS        0.0133029760
                  INT        0.0133029760     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002618948
                  INT       -0.0002618948     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001453
                  INT       -0.0000001453     RAT   0.9999999998
 IT   5  charge   DNS       -0.0326984038
                  INT       -0.0326984038     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000103822
                  INT       -0.0000103822     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000360
                  INT       -0.0000000360     RAT   0.9999999992
 IT   6  charge   DNS       -0.0482350106
                  INT       -0.0482350106     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000526173
                  INT       -0.0000526173     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013264
                  INT        0.0000013264     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396102708
                  INT       -0.0396102708     RAT   1.0000000000
 IT   7  spin     DNS        0.0000095935
                  INT        0.0000095935     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000042088
                  INT       -0.0000042088     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221168803
                  INT       -0.0221168803     RAT   1.0000000000
 IT   8  spin     DNS        0.0004005722
                  INT        0.0004005722     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000200587
                  INT       -0.0000200587     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999970532
 <SCF>:     TOTDOSEF    31.3325122066  TOTDOSEFX   31.3325122066

 <CHRDNS>:  TOTNOS       8.9999970532  DQ          -0.0000029468
 <CHRDNS>:  TOTDOS      31.3325122066  TOTDOSX     31.3325122066


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000295 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69873742


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0000  -0.00000  0.00000    -0.12 s      0.00
  p    1.6245   1.5356    0.0007  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0016   0.0001  -0.00011 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum   3.6842   2.9717    0.0027  -0.0000  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28614343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.16 s      0.06
  p    2.7371   0.6657   -0.0016  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0398  -0.0006   0.00187 -0.00003    -0.00 cor    0.06
  f    0.3878   0.0666    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  20.2928   3.8983   -0.0411  -0.0006   0.00186 -0.00003    -0.17 v+c   -0.10
 E_band         2.21300509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.35 s      0.33
  p    2.5586   0.7313   -0.0010  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.2069   3.5910   -0.0242  -0.0033   0.00080  0.00005     0.02 cor    0.33
  f    0.3736   0.0634    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.3144   4.9917   -0.0248  -0.0034   0.00080  0.00005    -0.32 v+c    0.00
 E_band         2.86275429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.56 s      0.69
  p    2.4968   0.7718   -0.0007  -0.0001   0.00003 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0162  -0.0069  -0.00170  0.00006     0.05 cor    0.69
  f    0.3599   0.0605    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  20.2207   6.0709    0.0158  -0.0071  -0.00169  0.00006    -0.51 v+c    0.18
 E_band         3.49915086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0003   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.5604   1.5397    0.0008  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0009  -0.0001   0.00007 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0001  -0.0001   0.00006  0.00000     0.09 v+c    0.09
 E_band         1.26768361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0003  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.2118   0.7197    0.0004  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0157  -0.0002  -0.00069  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  15.2742   3.9325    0.0162  -0.0003  -0.00070  0.00001    -0.04 v+c   -0.02
 E_band         2.16561893 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0003   0.0000  -0.00000 -0.00000     0.04 s     -0.09
  p    2.1073   0.7788    0.0005  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.1902   3.5855    0.0271   0.0010  -0.00083 -0.00003    -0.01 cor   -0.09
  f    0.3690   0.0654   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  19.8923   5.0237    0.0277   0.0009  -0.00084 -0.00003     0.03 v+c   -0.05
 E_band         2.80905480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0003   0.0002  -0.00000 -0.00000     0.89 s     -1.54
  p    2.0896   0.8112    0.0002   0.0002  -0.00001 -0.00000    -0.00 ns     0.01
  d   21.2325   4.6075    0.0235   0.0151   0.00540 -0.00020    -0.14 cor   -1.53
  f    0.3544   0.0625   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9077   6.1042    0.0239   0.0154   0.00540 -0.00020     0.75 v+c   -0.79
 E_band         3.45958496 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0010           -0.00003
 E_band         4.88608528 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678970710084     
 <SCF>:   QEL    21.898325851493194     
 <SCF>:   QEL    22.991718797030607     
 <SCF>:   QEL    24.070928967832078     
 <SCF>:   QEL    13.009001871839672     
 <SCF>:   QEL    21.932544185570066     
 <SCF>:   QEL    23.023729262747992     
 <SCF>:   QEL    24.104152841479962     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107342

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1437D-05     B =  1.9315D-06
     rms-error for type  2:  V =  5.1115D-06     B =  1.4136D-05
     rms-error for type  3:  V =  7.8296D-06     B =  1.8147D-05
     rms-error for type  4:  V =  8.3243D-06     B =  7.4613D-06
     rms-error for type  5:  V =  1.2113D-05     B =  5.9471D-06
     rms-error for type  6:  V =  4.6847D-06     B =  3.4693D-06
     rms-error for type  7:  V =  5.6832D-06     B =  2.2006D-05
     rms-error for type  8:  V =  5.6177D-06     B =  4.4269D-05
     iter. 110     average:  V =  1.2113D-05     B =  4.4269D-05

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 110 ERR 0.121E-04 0.443E-04 EF  0.69874  0.00000 D  31.333 M   0.0010  -0.0000
     ETOT      -3090.30107342    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389295     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995399
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135838     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691669
          Ti     2  22   2  p  3/2     -31.268670     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408729     2     2    core     -
          Al     5  13   2  s  1/2      -6.766663     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645680     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158185     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713825
          Ti     6  22   2  p  3/2     -31.290835     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009047     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613042     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929592      -345271.871    -0.997
   1   1s1/2  1/2  -1   2    -109.38929452       345271.872     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230175       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230017        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307448        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307386        -1181.463    -0.333
   1   2p1/2 -1/2   1   5      -3.99539890        -6005.706     0.333
   1   2p3/2  1/2  -2   2      -3.96307324         1181.350     0.333
   1   2p1/2  1/2   1   2      -3.99539952         6005.819    -0.333
   1   2p3/2  3/2  -2   2      -3.96307262         3544.220     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    -355.62506853     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62506825      1761355.327     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584492      -154129.685    -0.999
   2   2s1/2  1/2  -1   2     -38.13583117       154129.759     0.999
                                                      0.074    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867547       -25846.393    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867182        -8615.653    -0.333
   2   2p1/2 -1/2   1   5     -31.69166767       -45067.801     0.332
   2   2p3/2  1/2  -2   2     -31.26866817         8615.280     0.333
   2   2p1/2  1/2   1   2     -31.69167125        45068.162    -0.332
   2   2p3/2  3/2  -2   2     -31.26866452        25846.406     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37276816       -21224.906    -1.000
   2   3s1/2  1/2  -1   3      -3.37272842        21224.892     1.000
                                                     -0.015     0.000

   2   3p3/2 -3/2  -2  14      -1.64062227        -2967.224    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060924         -989.751    -0.333
   2   3p1/2 -1/2   1   5      -1.68871003        -5187.896     0.332
   2   3p3/2  1/2  -2   3      -1.64059621          988.398     0.334
   2   3p1/2  1/2   1   3      -1.68872308         5189.253    -0.334
   2   3p3/2  3/2  -2   3      -1.64058320         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000027

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353698     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353641      2023733.343     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.98897001      -180157.729    -0.998
   3   2s1/2  1/2  -1   3     -42.98888794       180158.180     0.998
                                                      0.451    -0.000

   3   2p3/2 -3/2  -2   9     -35.59302055       -30276.055    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299899       -10093.082    -0.333
   3   2p1/2 -1/2   1   5     -36.11326978       -53012.457     0.332
   3   2p3/2  1/2  -2   3     -35.59297744        10090.980     0.333
   3   2p1/2  1/2   1   3     -36.11329089        53014.482    -0.332
   3   2p3/2  3/2  -2   2     -35.59295589        30276.131     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93557582       -25390.347    -1.000
   3   3s1/2  1/2  -1   3      -3.93536262        25390.206     1.000
                                                     -0.142     0.000

   3   3p3/2 -3/2  -2  14      -2.01787657        -3599.796    -1.000
   3   3p3/2 -1/2  -2   4      -2.01780689        -1203.378    -0.330
   3   3p1/2 -1/2   1   5      -2.07917841        -6319.588     0.330
   3   3p3/2  1/2  -2   3      -2.01773736         1196.509     0.336
   3   3p1/2  1/2   1   3      -2.07924815         6326.489    -0.336
   3   3p3/2  3/2  -2   3      -2.01766799         3599.763     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.319
                                      (S)             0.321
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000061

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577266     -2312159.707    -0.990
   4   1s1/2  1/2  -1   2    -430.20577110      2312159.740     0.990
                                                      0.034    -0.000

   4   2s1/2 -1/2  -1   7     -48.05114216      -209108.622    -0.998
   4   2s1/2  1/2  -1   3     -48.05094127       209109.738     0.998
                                                      1.116    -0.000

   4   2p3/2 -3/2  -2   9     -40.10575448       -35186.451    -0.998
   4   2p3/2 -1/2  -2   3     -40.10570195       -11731.295    -0.332
   4   2p1/2 -1/2   1   5     -40.73924304       -61880.770     0.331
   4   2p3/2  1/2  -2   3     -40.10564943        11726.404     0.333
   4   2p1/2  1/2   1   3     -40.73929440        61885.469    -0.332
   4   2p3/2  3/2  -2   2     -40.10559692        35186.640     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49073779       -29941.065    -1.000
   4   3s1/2  1/2  -1   3      -4.49026533        29940.586     1.000
                                                     -0.479     0.000

   4   3p3/2 -3/2  -2  14      -2.38367821        -4284.725    -1.000
   4   3p3/2 -1/2  -2   4      -2.38352445        -1435.507    -0.328
   4   3p1/2 -1/2   1   5      -2.46008595        -7555.426     0.328
   4   3p3/2  1/2  -2   3      -2.38337130         1421.067     0.339
   4   3p1/2  1/2   1   3      -2.46023979         7569.974    -0.338
   4   3p3/2  3/2  -2   3      -2.38321876         4284.617     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.668
                                      (S)             0.671
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000054

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872928      -345274.855    -0.997
   5   1s1/2  1/2  -1   2    -109.40872972       345274.856     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666329       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666354        23349.226     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758082        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758089        -1182.253    -0.333
   5   2p1/2 -1/2   1   6      -4.00993174        -6010.063     0.333
   5   2p3/2  1/2  -2   2      -3.97758097         1182.267     0.333
   5   2p1/2  1/2   1   3      -4.00993166         6010.049    -0.333
   5   2p3/2  3/2  -2   2      -3.97758104         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568006     -1761353.911    -0.992
   6   1s1/2  1/2  -1   1    -355.64567929      1761353.915     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818544      -154128.825    -0.999
   6   2s1/2  1/2  -1   2     -38.15818359       154128.831     0.999
                                                      0.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083583       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083524        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71382496       -45067.133     0.332
   6   2p3/2  1/2  -2   6     -31.29083464         8615.283     0.333
   6   2p1/2  1/2   1   2     -31.71382555        45067.193    -0.332
   6   2p3/2  3/2  -2   2     -31.29083405        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989409       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988786        21253.741     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625160        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624935         -991.407    -0.333
   6   3p1/2 -1/2   1   5      -1.70449648        -5199.794     0.333
   6   3p3/2  1/2  -2   3      -1.65624710          991.173     0.333
   6   3p1/2  1/2   1   3      -1.70449871         5200.024    -0.333
   6   3p3/2  3/2  -2   3      -1.65624485         2973.871     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:  0.00000015

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314574     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314530      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00903590      -180158.107    -0.998
   7   2s1/2  1/2  -1   2     -43.00905878       180157.979     0.998
                                                     -0.128     0.000

   7   2p3/2 -3/2  -2   9     -35.61303349       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303941       -10091.705    -0.333
   7   2p1/2 -1/2   1   5     -36.13333489       -53013.541     0.332
   7   2p3/2  1/2  -2   2     -35.61304534        10092.283     0.333
   7   2p1/2  1/2   1   2     -36.13332909        53012.985    -0.332
   7   2p3/2  3/2  -2   2     -35.61305127        30275.971     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95212495       -25412.084    -1.000
   7   3s1/2  1/2  -1   3      -3.95218350        25412.129     1.000
                                                      0.045    -0.000

   7   3p3/2 -3/2  -2  14      -2.03338652        -3605.088    -1.000
   7   3p3/2 -1/2  -2   3      -2.03340546        -1200.763    -0.334
   7   3p1/2 -1/2   1   5      -2.09497435        -6333.034     0.334
   7   3p3/2  1/2  -2   3      -2.03342441         1202.635     0.332
   7   3p1/2  1/2   1   3      -2.09495532         6331.151    -0.332
   7   3p3/2  3/2  -2   3      -2.03344338         3605.100     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.084
                                      (S)            -0.084
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000010

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851050     -2312162.018    -0.990
   8   1s1/2  1/2  -1   2    -430.21851272      2312161.945     0.990
                                                     -0.074     0.000

   8   2s1/2 -1/2  -1   7     -48.06280653      -209111.488    -0.998
   8   2s1/2  1/2  -1   3     -48.06325856       209108.971     0.998
                                                     -2.517     0.000

   8   2p3/2 -3/2  -2   9     -40.11754198       -35187.019    -0.998
   8   2p3/2 -1/2  -2   3     -40.11765997       -11723.445    -0.333
   8   2p1/2 -1/2   1   5     -40.75137525       -61888.855     0.332
   8   2p3/2  1/2  -2   3     -40.11777800        11734.435     0.332
   8   2p1/2  1/2   1   3     -40.75125983        61878.295    -0.331
   8   2p3/2  3/2  -2   3     -40.11789608        35186.594     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.50058992       -29951.762    -1.000
   8   3s1/2  1/2  -1   3      -4.50164961        29952.860     1.000
                                                      1.098    -0.000

   8   3p3/2 -3/2  -2  14      -2.39296834        -4287.605    -1.000
   8   3p3/2 -1/2  -2   4      -2.39330850        -1413.381    -0.345
   8   3p1/2 -1/2   1   5      -2.47043916        -7583.918     0.345
   8   3p3/2  1/2  -2   3      -2.39365170         1445.741     0.321
   8   3p1/2  1/2   1   3      -2.47009438         7551.310    -0.321
   8   3p3/2  3/2  -2   3      -2.39399802         4287.854     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.486
                                      (S)            -1.492
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000102


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211030
                  INT       -0.0321211030     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000098189
                  INT       -0.0000098189     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002291
                  INT        0.0000002291     RAT   0.9999999998
 IT   2  charge   DNS       -0.0280266589
                  INT       -0.0280266589     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000219741
                  INT       -0.0000219741     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000061949
                  INT       -0.0000061949     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032039051
                  INT       -0.0032039051     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002070747
                  INT       -0.0002070747     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000042883
                  INT        0.0000042883     RAT   1.0000000000
 IT   4  charge   DNS        0.0133029585
                  INT        0.0133029585     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002536650
                  INT       -0.0002536650     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001335
                  INT       -0.0000001335     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326984122
                  INT       -0.0326984122     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000100720
                  INT       -0.0000100720     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000358
                  INT       -0.0000000358     RAT   0.9999999995
 IT   6  charge   DNS       -0.0482350068
                  INT       -0.0482350068     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000510722
                  INT       -0.0000510722     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012810
                  INT        0.0000012810     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396103272
                  INT       -0.0396103272     RAT   1.0000000000
 IT   7  spin     DNS        0.0000089764
                  INT        0.0000089764     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000040675
                  INT       -0.0000040675     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221170573
                  INT       -0.0221170573     RAT   1.0000000000
 IT   8  spin     DNS        0.0003882853
                  INT        0.0003882853     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000194484
                  INT       -0.0000194484     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000015309
 <SCF>:     TOTDOSEF    31.3324647881  TOTDOSEFX   31.3324647881

 <CHRDNS>:  TOTNOS       9.0000015309  DQ           0.0000015309
 <CHRDNS>:  TOTDOS      31.3324647881  TOTDOSX     31.3324647881


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000153 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69873737


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0000  -0.00000  0.00000    -0.12 s      0.00
  p    1.6245   1.5356    0.0007  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0015   0.0001  -0.00011 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum   3.6842   2.9717    0.0026  -0.0000  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28614329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.06
  p    2.7371   0.6657   -0.0016  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0386  -0.0006   0.00181 -0.00002    -0.00 cor    0.06
  f    0.3878   0.0666    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  20.2928   3.8983   -0.0398  -0.0006   0.00181 -0.00003    -0.16 v+c   -0.10
 E_band         2.21300533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.34 s      0.32
  p    2.5586   0.7313   -0.0010  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.2069   3.5910   -0.0234  -0.0032   0.00078  0.00005     0.02 cor    0.32
  f    0.3736   0.0634    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.3144   4.9917   -0.0240  -0.0033   0.00078  0.00005    -0.32 v+c    0.00
 E_band         2.86275432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.54 s      0.67
  p    2.4968   0.7718   -0.0007  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0156  -0.0067  -0.00163  0.00006     0.05 cor    0.67
  f    0.3599   0.0605    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  20.2207   6.0709    0.0152  -0.0069  -0.00163  0.00006    -0.49 v+c    0.18
 E_band         3.49915077 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0003   0.0000  -0.00000 -0.00000     0.08 s      0.00
  p    1.5604   1.5397    0.0008  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0008  -0.0001   0.00006 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0001  -0.0001   0.00006  0.00000     0.08 v+c    0.09
 E_band         1.26768354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0003  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.2118   0.7197    0.0003  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0152  -0.0002  -0.00066  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.2742   3.9325    0.0157  -0.0003  -0.00067  0.00001    -0.04 v+c   -0.02
 E_band         2.16561899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0003   0.0000  -0.00000 -0.00000     0.04 s     -0.08
  p    2.1073   0.7788    0.0004  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.1902   3.5855    0.0262   0.0010  -0.00080 -0.00003    -0.01 cor   -0.08
  f    0.3690   0.0654   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.8923   5.0237    0.0268   0.0009  -0.00082 -0.00003     0.03 v+c   -0.05
 E_band         2.80905464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0003   0.0001  -0.00000 -0.00000     0.86 s     -1.49
  p    2.0896   0.8112    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.01
  d   21.2325   4.6075    0.0228   0.0146   0.00524 -0.00019    -0.14 cor   -1.49
  f    0.3544   0.0625   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9077   6.1042    0.0231   0.0149   0.00524 -0.00020     0.72 v+c   -0.76
 E_band         3.45958409 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0010           -0.00003
 E_band         4.88608500 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678914335280     
 <SCF>:   QEL    21.898326497781859     
 <SCF>:   QEL    22.991719146845160     
 <SCF>:   QEL    24.070929070878790     
 <SCF>:   QEL    13.009002106457840     
 <SCF>:   QEL    21.932544600378435     
 <SCF>:   QEL    23.023729363895949     
 <SCF>:   QEL    24.104151272530718     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1343D-05     B =  2.1075D-06
     rms-error for type  2:  V =  4.7077D-06     B =  1.3524D-05
     rms-error for type  3:  V =  5.6256D-06     B =  1.8190D-05
     rms-error for type  4:  V =  7.5868D-06     B =  6.9095D-06
     rms-error for type  5:  V =  1.2882D-05     B =  5.8923D-06
     rms-error for type  6:  V =  5.3821D-06     B =  3.3954D-06
     rms-error for type  7:  V =  3.1714D-06     B =  2.2185D-05
     rms-error for type  8:  V =  1.6689D-05     B =  4.3181D-05
     iter. 111     average:  V =  1.6689D-05     B =  4.3181D-05

     execution time for last iteration        11.945 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 111 ERR 0.167E-04 0.432E-04 EF  0.69874 -0.00000 D  31.332 M   0.0010  -0.0000
     ETOT      -3090.30107343    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389295     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995399
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135838     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691669
          Ti     2  22   2  p  3/2     -31.268670     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383448     6    18    core     -

          Al     5  13   1  s  1/2    -109.408730     2     2    core     -
          Al     5  13   2  s  1/2      -6.766663     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645680     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158185     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713825
          Ti     6  22   2  p  3/2     -31.290835     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009047     2     4    core     -
          V      7  23   2  p  1/2     -36.133332
          V      7  23   2  p  3/2     -35.613042     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929604      -345271.872    -0.997
   1   1s1/2  1/2  -1   2    -109.38929464       345271.873     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230177       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230021        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307450        -3544.219    -1.000
   1   2p3/2 -1/2  -2   4      -3.96307389        -1181.463    -0.333
   1   2p1/2 -1/2   1   5      -3.99539893        -6005.706     0.333
   1   2p3/2  1/2  -2   2      -3.96307327         1181.350     0.333
   1   2p1/2  1/2   1   2      -3.99539955         6005.819    -0.333
   1   2p3/2  3/2  -2   2      -3.96307266         3544.220     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    -355.62506850     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62506822      1761355.327     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584489      -154129.686    -0.999
   2   2s1/2  1/2  -1   2     -38.13583128       154129.759     0.999
                                                      0.073    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867545       -25846.393    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867183        -8615.651    -0.333
   2   2p1/2 -1/2   1   5     -31.69166772       -45067.803     0.332
   2   2p3/2  1/2  -2   2     -31.26866822         8615.281     0.333
   2   2p1/2  1/2   1   2     -31.69167126        45068.160    -0.332
   2   2p3/2  3/2  -2   2     -31.26866460        25846.406     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37276798       -21224.906    -1.000
   2   3s1/2  1/2  -1   3      -3.37272861        21224.892     1.000
                                                     -0.014     0.000

   2   3p3/2 -3/2  -2  14      -1.64062209        -2967.224    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060918         -989.745    -0.333
   2   3p1/2 -1/2   1   5      -1.68871010        -5187.902     0.332
   2   3p3/2  1/2  -2   3      -1.64059628          988.405     0.334
   2   3p1/2  1/2   1   3      -1.68872303         5189.246    -0.334
   2   3p3/2  3/2  -2   3      -1.64058339         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.060
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000027

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353682     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353625      2023733.342     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.98896957      -180157.732    -0.998
   3   2s1/2  1/2  -1   3     -42.98888833       180158.178     0.998
                                                      0.446    -0.000

   3   2p3/2 -3/2  -2   9     -35.59302018       -30276.055    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299884       -10093.072    -0.333
   3   2p1/2 -1/2   1   5     -36.11326985       -53012.467     0.332
   3   2p3/2  1/2  -2   3     -35.59297751        10090.991     0.333
   3   2p1/2  1/2   1   3     -36.11329074        53014.471    -0.332
   3   2p3/2  3/2  -2   2     -35.59295618        30276.131     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93557473       -25390.347    -1.000
   3   3s1/2  1/2  -1   3      -3.93536370        25390.206     1.000
                                                     -0.140     0.000

   3   3p3/2 -3/2  -2  14      -2.01787551        -3599.796    -1.000
   3   3p3/2 -1/2  -2   4      -2.01780653        -1203.343    -0.330
   3   3p1/2 -1/2   1   5      -2.07917876        -6319.623     0.330
   3   3p3/2  1/2  -2   3      -2.01773771         1196.544     0.336
   3   3p1/2  1/2   1   3      -2.07924778         6326.454    -0.336
   3   3p3/2  3/2  -2   3      -2.01766904         3599.763     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.316
                                      (S)             0.317
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000061

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577254     -2312159.706    -0.990
   4   1s1/2  1/2  -1   2    -430.20577099      2312159.740     0.990
                                                      0.033    -0.000

   4   2s1/2 -1/2  -1   7     -48.05114102      -209108.629    -0.998
   4   2s1/2  1/2  -1   3     -48.05094242       209109.732     0.998
                                                      1.103    -0.000

   4   2p3/2 -3/2  -2   9     -40.10575358       -35186.452    -0.998
   4   2p3/2 -1/2  -2   3     -40.10570165       -11731.267    -0.332
   4   2p1/2 -1/2   1   5     -40.73924333       -61880.796     0.331
   4   2p3/2  1/2  -2   3     -40.10564973        11726.432     0.333
   4   2p1/2  1/2   1   3     -40.73929410        61885.442    -0.332
   4   2p3/2  3/2  -2   2     -40.10559782        35186.639     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49073510       -29941.062    -1.000
   4   3s1/2  1/2  -1   3      -4.49026802        29940.588     1.000
                                                     -0.473     0.000

   4   3p3/2 -3/2  -2  14      -2.38367559        -4284.724    -1.000
   4   3p3/2 -1/2  -2   4      -2.38352359        -1435.424    -0.328
   4   3p1/2 -1/2   1   5      -2.46008681        -7555.510     0.328
   4   3p3/2  1/2  -2   3      -2.38337218         1421.147     0.338
   4   3p1/2  1/2   1   3      -2.46023890         7569.893    -0.338
   4   3p3/2  3/2  -2   3      -2.38322137         4284.617     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.660
                                      (S)             0.663
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000054

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40872942      -345274.855    -0.997
   5   1s1/2  1/2  -1   2    -109.40872985       345274.856     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666333       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666357        23349.226     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758085        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758092        -1182.253    -0.333
   5   2p1/2 -1/2   1   6      -4.00993177        -6010.062     0.333
   5   2p3/2  1/2  -2   2      -3.97758100         1182.267     0.333
   5   2p1/2  1/2   1   3      -4.00993169         6010.049    -0.333
   5   2p3/2  3/2  -2   2      -3.97758107         3546.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568024     -1761353.911    -0.992
   6   1s1/2  1/2  -1   1    -355.64567947      1761353.915     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818554      -154128.825    -0.999
   6   2s1/2  1/2  -1   2     -38.15818369       154128.831     0.999
                                                      0.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083594       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083535        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71382507       -45067.133     0.332
   6   2p3/2  1/2  -2   6     -31.29083475         8615.283     0.333
   6   2p1/2  1/2   1   2     -31.71382566        45067.193    -0.332
   6   2p3/2  3/2  -2   2     -31.29083416        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989409       -21253.735    -1.000
   6   3s1/2  1/2  -1   3      -3.38988787        21253.741     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625160        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624936         -991.406    -0.333
   6   3p1/2 -1/2   1   5      -1.70449649        -5199.794     0.333
   6   3p3/2  1/2  -2   3      -1.65624711          991.174     0.333
   6   3p1/2  1/2   1   3      -1.70449872         5200.024    -0.333
   6   3p3/2  3/2  -2   3      -1.65624486         2973.871     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:  0.00000015

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314587     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314543      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00903620      -180158.107    -0.998
   7   2s1/2  1/2  -1   2     -43.00905868       180157.980     0.998
                                                     -0.126     0.000

   7   2p3/2 -3/2  -2   9     -35.61303374       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61303957       -10091.710    -0.333
   7   2p1/2 -1/2   1   5     -36.13333495       -53013.536     0.332
   7   2p3/2  1/2  -2   2     -35.61304539        10092.278     0.333
   7   2p1/2  1/2   1   2     -36.13332925        53012.990    -0.332
   7   2p3/2  3/2  -2   2     -35.61305122        30275.971     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95212546       -25412.084    -1.000
   7   3s1/2  1/2  -1   3      -3.95218300        25412.128     1.000
                                                      0.044    -0.000

   7   3p3/2 -3/2  -2  14      -2.03338702        -3605.088    -1.000
   7   3p3/2 -1/2  -2   3      -2.03340563        -1200.779    -0.334
   7   3p1/2 -1/2   1   5      -2.09497419        -6333.018     0.334
   7   3p3/2  1/2  -2   3      -2.03342426         1202.619     0.332
   7   3p1/2  1/2   1   3      -2.09495549         6331.167    -0.332
   7   3p3/2  3/2  -2   3      -2.03344289         3605.100     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.082
                                      (S)            -0.083
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000010

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851026     -2312162.018    -0.990
   8   1s1/2  1/2  -1   2    -430.21851246      2312161.945     0.990
                                                     -0.073     0.000

   8   2s1/2 -1/2  -1   7     -48.06280863      -209111.475    -0.998
   8   2s1/2  1/2  -1   3     -48.06325624       209108.983     0.998
                                                     -2.492     0.000

   8   2p3/2 -3/2  -2   9     -40.11754360       -35187.017    -0.998
   8   2p3/2 -1/2  -2   3     -40.11766043       -11723.498    -0.333
   8   2p1/2 -1/2   1   5     -40.75137457       -61888.803     0.332
   8   2p3/2  1/2  -2   3     -40.11777731        11734.382     0.332
   8   2p1/2  1/2   1   3     -40.75126028        61878.347    -0.331
   8   2p3/2  3/2  -2   3     -40.11789423        35186.596     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.50059510       -29951.767    -1.000
   8   3s1/2  1/2  -1   3      -4.50164442        29952.854     1.000
                                                      1.088    -0.000

   8   3p3/2 -3/2  -2  14      -2.39297338        -4287.607    -1.000
   8   3p3/2 -1/2  -2   4      -2.39331024        -1413.533    -0.345
   8   3p1/2 -1/2   1   5      -2.47043741        -7583.765     0.345
   8   3p3/2  1/2  -2   3      -2.39365008         1445.576     0.321
   8   3p1/2  1/2   1   3      -2.47009601         7551.475    -0.321
   8   3p3/2  3/2  -2   3      -2.39399298         4287.853     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.471
                                      (S)            -1.478
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000101


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321210958
                  INT       -0.0321210958     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000097234
                  INT       -0.0000097234     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002267
                  INT        0.0000002267     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280266988
                  INT       -0.0280266988     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000217895
                  INT       -0.0000217895     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000061336
                  INT       -0.0000061336     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032039234
                  INT       -0.0032039234     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002049793
                  INT       -0.0002049793     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000042426
                  INT        0.0000042426     RAT   1.0000000000
 IT   4  charge   DNS        0.0133029845
                  INT        0.0133029845     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002510355
                  INT       -0.0002510355     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001298
                  INT       -0.0000001298     RAT   0.9999999997
 IT   5  charge   DNS       -0.0326984083
                  INT       -0.0326984083     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000099733
                  INT       -0.0000099733     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000357
                  INT       -0.0000000357     RAT   0.9999999994
 IT   6  charge   DNS       -0.0482350036
                  INT       -0.0482350036     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000505772
                  INT       -0.0000505772     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012656
                  INT        0.0000012656     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396103169
                  INT       -0.0396103169     RAT   1.0000000000
 IT   7  spin     DNS        0.0000087525
                  INT        0.0000087525     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000040215
                  INT       -0.0000040215     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221170474
                  INT       -0.0221170474     RAT   1.0000000000
 IT   8  spin     DNS        0.0003843682
                  INT        0.0003843682     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000192547
                  INT       -0.0000192547     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000663
 <SCF>:     TOTDOSEF    31.3324801944  TOTDOSEFX   31.3324801944

 <CHRDNS>:  TOTNOS       9.0000000663  DQ           0.0000000663
 <CHRDNS>:  TOTDOS      31.3324801944  TOTDOSX     31.3324801944


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000007 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873737


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0000  -0.00000  0.00000    -0.12 s      0.00
  p    1.6245   1.5356    0.0007  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0015   0.0001  -0.00010 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum   3.6842   2.9717    0.0026  -0.0000  -0.00009 -0.00000    -0.12 v+c   -0.12
 E_band         1.28614329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.06
  p    2.7371   0.6657   -0.0016  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0382  -0.0006   0.00179 -0.00002    -0.00 cor    0.06
  f    0.3878   0.0666    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  20.2928   3.8983   -0.0394  -0.0006   0.00179 -0.00003    -0.16 v+c   -0.10
 E_band         2.21300529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.33 s      0.32
  p    2.5586   0.7313   -0.0010  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.2069   3.5910   -0.0231  -0.0032   0.00077  0.00005     0.02 cor    0.32
  f    0.3736   0.0634    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.3144   4.9917   -0.0238  -0.0033   0.00077  0.00004    -0.31 v+c    0.00
 E_band         2.86275428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.54 s      0.66
  p    2.4968   0.7718   -0.0007  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0154  -0.0066  -0.00162  0.00006     0.05 cor    0.66
  f    0.3599   0.0605    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  20.2207   6.0709    0.0151  -0.0068  -0.00161  0.00006    -0.49 v+c    0.17
 E_band         3.49915077 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0003   0.0000  -0.00000 -0.00000     0.08 s      0.00
  p    1.5604   1.5397    0.0008  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9455   0.3653   -0.0008  -0.0001   0.00006 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0001  -0.0001   0.00005  0.00000     0.08 v+c    0.09
 E_band         1.26768352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0003  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.2118   0.7197    0.0003  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0150  -0.0002  -0.00066  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.2742   3.9325    0.0155  -0.0003  -0.00067  0.00001    -0.04 v+c   -0.02
 E_band         2.16561895 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0003   0.0000  -0.00000 -0.00000     0.04 s     -0.08
  p    2.1073   0.7788    0.0004  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.1902   3.5855    0.0260   0.0010  -0.00079 -0.00003    -0.01 cor   -0.08
  f    0.3690   0.0654   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.8923   5.0237    0.0266   0.0009  -0.00081 -0.00003     0.03 v+c   -0.05
 E_band         2.80905460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0003   0.0001  -0.00000 -0.00000     0.85 s     -1.48
  p    2.0896   0.8112    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.01
  d   21.2326   4.6075    0.0225   0.0145   0.00519 -0.00019    -0.13 cor   -1.47
  f    0.3544   0.0625   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9077   6.1042    0.0229   0.0147   0.00519 -0.00019     0.72 v+c   -0.76
 E_band         3.45958422 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0010           -0.00003
 E_band         4.88608499 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678941612975     
 <SCF>:   QEL    21.898326438254308     
 <SCF>:   QEL    22.991719113409566     
 <SCF>:   QEL    24.070929058987421     
 <SCF>:   QEL    13.009002069591981     
 <SCF>:   QEL    21.932544528835813     
 <SCF>:   QEL    23.023729323637856     
 <SCF>:   QEL    24.104151481597260     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.0933D-05     B =  2.1129D-06
     rms-error for type  2:  V =  4.1559D-06     B =  1.3411D-05
     rms-error for type  3:  V =  5.7065D-06     B =  1.8025D-05
     rms-error for type  4:  V =  7.5297D-06     B =  6.6362D-06
     rms-error for type  5:  V =  1.2256D-05     B =  5.8092D-06
     rms-error for type  6:  V =  4.5572D-06     B =  3.3481D-06
     rms-error for type  7:  V =  3.3319D-06     B =  2.2275D-05
     rms-error for type  8:  V =  1.4074D-05     B =  4.2919D-05
     iter. 112     average:  V =  1.4074D-05     B =  4.2919D-05

     execution time for last iteration        11.937 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 112 ERR 0.141E-04 0.429E-04 EF  0.69874 -0.00000 D  31.332 M   0.0010  -0.0000
     ETOT      -3090.30107343    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389296     2     2    core     -
          Al     1  13   2  s  1/2      -6.752301     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135839     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691670
          Ti     2  22   2  p  3/2     -31.268670     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408731     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009932
          Al     5  13   2  p  3/2      -3.977581     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290836     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656248     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952154     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218510     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393483     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929711      -345271.874    -0.997
   1   1s1/2  1/2  -1   2    -109.38929585       345271.875     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230210       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230069        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307479        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307423        -1181.457    -0.333
   1   2p1/2 -1/2   1   5      -3.99539934        -6005.712     0.333
   1   2p3/2  1/2  -2   2      -3.96307368         1181.356     0.333
   1   2p1/2  1/2   1   2      -3.99539989         6005.814    -0.333
   1   2p3/2  3/2  -2   2      -3.96307312         3544.220     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    -355.62506820     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506793      1761355.326     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584453      -154129.689    -0.999
   2   2s1/2  1/2  -1   2     -38.13583256       154129.754     0.999
                                                      0.064    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867519       -25846.394    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867201        -8615.629    -0.333
   2   2p1/2 -1/2   1   5     -31.69166832       -45067.824     0.332
   2   2p3/2  1/2  -2   2     -31.26866883         8615.304     0.333
   2   2p1/2  1/2   1   2     -31.69167144        45068.139    -0.332
   2   2p3/2  3/2  -2   2     -31.26866565        25846.405     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37276577       -21224.906    -1.000
   2   3s1/2  1/2  -1   3      -3.37273117        21224.894     1.000
                                                     -0.013     0.000

   2   3p3/2 -3/2  -2  14      -1.64061989        -2967.224    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060854         -989.664    -0.333
   2   3p1/2 -1/2   1   5      -1.68871102        -5187.984     0.332
   2   3p3/2  1/2  -2   3      -1.64059720          988.486     0.334
   2   3p1/2  1/2   1   3      -1.68872238         5189.166    -0.334
   2   3p3/2  3/2  -2   3      -1.64058587         2967.220     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000023

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353552     -2023733.330    -0.991
   3   1s1/2  1/2  -1   1    -392.03353500      2023733.340     0.991
                                                      0.010    -0.000

   3   2s1/2 -1/2  -1   7     -42.98896545      -180157.753    -0.998
   3   2s1/2  1/2  -1   2     -42.98889242       180158.154     0.998
                                                      0.401    -0.000

   3   2p3/2 -3/2  -2   9     -35.59301681       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299763       -10092.966    -0.333
   3   2p1/2 -1/2   1   5     -36.11327075       -53012.567     0.332
   3   2p3/2  1/2  -2   3     -35.59297845        10091.096     0.333
   3   2p1/2  1/2   1   3     -36.11328954        53014.369    -0.332
   3   2p3/2  3/2  -2   2     -35.59295926        30276.127     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93556418       -25390.340    -1.000
   3   3s1/2  1/2  -1   3      -3.93537444        25390.214     1.000
                                                     -0.126     0.000

   3   3p3/2 -3/2  -2  14      -2.01786518        -3599.794    -1.000
   3   3p3/2 -1/2  -2   4      -2.01780317        -1202.997    -0.331
   3   3p1/2 -1/2   1   5      -2.07918229        -6319.971     0.330
   3   3p3/2  1/2  -2   3      -2.01774129         1196.883     0.336
   3   3p1/2  1/2   1   3      -2.07924435         6326.113    -0.336
   3   3p3/2  3/2  -2   3      -2.01767953         3599.765     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000055

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577175     -2312159.706    -0.990
   4   1s1/2  1/2  -1   2    -430.20577036      2312159.735     0.990
                                                      0.029    -0.000

   4   2s1/2 -1/2  -1   7     -48.05112998      -209108.692    -0.998
   4   2s1/2  1/2  -1   3     -48.05095417       209109.668     0.998
                                                      0.976    -0.000

   4   2p3/2 -3/2  -2   9     -40.10574493       -35186.463    -0.998
   4   2p3/2 -1/2  -2   3     -40.10569895       -11730.989    -0.332
   4   2p1/2 -1/2   1   5     -40.73924651       -61881.062     0.331
   4   2p3/2  1/2  -2   3     -40.10565299        11726.709     0.333
   4   2p1/2  1/2   1   3     -40.73929146        61885.175    -0.332
   4   2p3/2  3/2  -2   2     -40.10560703        35186.628     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49070842       -29941.035    -1.000
   4   3s1/2  1/2  -1   3      -4.49029489        29940.616     1.000
                                                     -0.419     0.000

   4   3p3/2 -3/2  -2  14      -2.38364964        -4284.718    -1.000
   4   3p3/2 -1/2  -2   4      -2.38351512        -1434.592    -0.329
   4   3p1/2 -1/2   1   5      -2.46009549        -7556.348     0.328
   4   3p3/2  1/2  -2   3      -2.38338108         1421.952     0.338
   4   3p1/2  1/2   1   3      -2.46023014         7569.082    -0.338
   4   3p3/2  3/2  -2   3      -2.38324750         4284.624     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.585
                                      (S)             0.587
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000048

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873085      -345274.857    -0.997
   5   1s1/2  1/2  -1   2    -109.40873123       345274.859     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666385       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666405        23349.226     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758135        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758141        -1182.254    -0.333
   5   2p1/2 -1/2   1   6      -4.00993224        -6010.061     0.333
   5   2p3/2  1/2  -2   6      -3.97758147         1182.265     0.333
   5   2p1/2  1/2   1   3      -4.00993218         6010.050    -0.333
   5   2p3/2  3/2  -2   2      -3.97758153         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568217     -1761353.913    -0.992
   6   1s1/2  1/2  -1   1    -355.64568148      1761353.916     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818672      -154128.827    -0.999
   6   2s1/2  1/2  -1   2     -38.15818472       154128.834     0.999
                                                      0.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083720       -25845.941    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083657        -8615.346    -0.333
   6   2p1/2 -1/2   1   5     -31.71382628       -45067.133     0.332
   6   2p3/2  1/2  -2   6     -31.29083595         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71382689        45067.195    -0.332
   6   2p3/2  3/2  -2   2     -31.29083533        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989449       -21253.736    -1.000
   6   3s1/2  1/2  -1   3      -3.38988788        21253.741     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625195        -2973.869    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624959         -991.412    -0.333
   6   3p1/2 -1/2   1   5      -1.70449662        -5199.788     0.333
   6   3p3/2  1/2  -2   3      -1.65624724          991.168     0.333
   6   3p1/2  1/2   1   3      -1.70449896         5200.030    -0.333
   6   3p3/2  3/2  -2   3      -1.65624488         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314738     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314699      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00903888      -180158.099    -0.998
   7   2s1/2  1/2  -1   2     -43.00905818       180157.991     0.998
                                                     -0.108     0.000

   7   2p3/2 -3/2  -2   9     -35.61303615       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304114       -10091.751    -0.333
   7   2p1/2 -1/2   1   5     -36.13333571       -53013.498     0.332
   7   2p3/2  1/2  -2   2     -35.61304614        10092.238     0.333
   7   2p1/2  1/2   1   2     -36.13333082        53013.029    -0.332
   7   2p3/2  3/2  -2   2     -35.61305113        30275.973     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95212972       -25412.088    -1.000
   7   3s1/2  1/2  -1   3      -3.95217908        25412.126     1.000
                                                      0.038    -0.000

   7   3p3/2 -3/2  -2  14      -2.03339115        -3605.089    -1.000
   7   3p3/2 -1/2  -2   3      -2.03340711        -1200.910    -0.334
   7   3p1/2 -1/2   1   5      -2.09497300        -6332.886     0.334
   7   3p3/2  1/2  -2   3      -2.03342308         1202.488     0.333
   7   3p1/2  1/2   1   3      -2.09495698         6331.299    -0.332
   7   3p3/2  3/2  -2   3      -2.03343906         3605.099     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.070
                                      (S)            -0.071
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850857     -2312162.012    -0.990
   8   1s1/2  1/2  -1   2    -430.21851053      2312161.946     0.990
                                                     -0.065     0.000

   8   2s1/2 -1/2  -1   7     -48.06283115      -209111.345    -0.998
   8   2s1/2  1/2  -1   3     -48.06323260       209109.110     0.998
                                                     -2.235     0.000

   8   2p3/2 -3/2  -2   9     -40.11756100       -35186.995    -0.998
   8   2p3/2 -1/2  -2   3     -40.11766579       -11724.058    -0.333
   8   2p1/2 -1/2   1   5     -40.75136798       -61888.264     0.332
   8   2p3/2  1/2  -2   3     -40.11777061        11733.819     0.332
   8   2p1/2  1/2   1   3     -40.75126548        61878.886    -0.331
   8   2p3/2  3/2  -2   3     -40.11787547        35186.617     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.50064930       -29951.821    -1.000
   8   3s1/2  1/2  -1   3      -4.50159041        29952.796     1.000
                                                      0.976    -0.000

   8   3p3/2 -3/2  -2  14      -2.39302608        -4287.619    -1.000
   8   3p3/2 -1/2  -2   4      -2.39332848        -1415.124    -0.344
   8   3p1/2 -1/2   1   5      -2.47041934        -7582.160     0.344
   8   3p3/2  1/2  -2   3      -2.39363328         1443.863     0.323
   8   3p1/2  1/2   1   3      -2.47011314         7553.201    -0.322
   8   3p3/2  3/2  -2   3      -2.39394054         4287.840     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.319
                                      (S)            -1.325
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000090


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211205
                  INT       -0.0321211205     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000087223
                  INT       -0.0000087223     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002024
                  INT        0.0000002024     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280264813
                  INT       -0.0280264813     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000196189
                  INT       -0.0000196189     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000055085
                  INT       -0.0000055085     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032038607
                  INT       -0.0032038607     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001836861
                  INT       -0.0001836861     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000037918
                  INT        0.0000037918     RAT   1.0000000000
 IT   4  charge   DNS        0.0133030129
                  INT        0.0133030129     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002241947
                  INT       -0.0002241947     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000982
                  INT       -0.0000000982     RAT   0.9999999994
 IT   5  charge   DNS       -0.0326984109
                  INT       -0.0326984109     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000089487
                  INT       -0.0000089487     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000342
                  INT       -0.0000000342     RAT   1.0000000015
 IT   6  charge   DNS       -0.0482350096
                  INT       -0.0482350096     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000454769
                  INT       -0.0000454769     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011234
                  INT        0.0000011234     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396103933
                  INT       -0.0396103933     RAT   1.0000000000
 IT   7  spin     DNS        0.0000070896
                  INT        0.0000070896     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000035742
                  INT       -0.0000035742     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221172655
                  INT       -0.0221172655     RAT   1.0000000000
 IT   8  spin     DNS        0.0003440200
                  INT        0.0003440200     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000172465
                  INT       -0.0000172465     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000025779
 <SCF>:     TOTDOSEF    31.3324526032  TOTDOSEFX   31.3324526032

 <CHRDNS>:  TOTNOS       9.0000025779  DQ           0.0000025779
 <CHRDNS>:  TOTDOS      31.3324526032  TOTDOSX     31.3324526032


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000258 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69873728


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0000  -0.00000  0.00000    -0.10 s      0.00
  p    1.6245   1.5356    0.0006  -0.0001   0.00003 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0013   0.0001  -0.00009 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum   3.6842   2.9717    0.0023  -0.0000  -0.00008 -0.00000    -0.10 v+c   -0.10
 E_band         1.28614308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.05
  p    2.7371   0.6657   -0.0014  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0341  -0.0005   0.00161 -0.00002    -0.00 cor    0.05
  f    0.3878   0.0666    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  20.2928   3.8983   -0.0353  -0.0005   0.00160 -0.00002    -0.14 v+c   -0.09
 E_band         2.21300516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0001  -0.00000  0.00000    -0.30 s      0.29
  p    2.5586   0.7313   -0.0009  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0206  -0.0029   0.00069  0.00004     0.02 cor    0.28
  f    0.3736   0.0634    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.3144   4.9917   -0.0212  -0.0030   0.00069  0.00004    -0.28 v+c    0.00
 E_band         2.86275392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.48 s      0.59
  p    2.4968   0.7718   -0.0006  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0136  -0.0059  -0.00142  0.00005     0.04 cor    0.58
  f    0.3599   0.0605    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  20.2206   6.0709    0.0133  -0.0060  -0.00142  0.00005    -0.43 v+c    0.15
 E_band         3.49915030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0003   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.5604   1.5397    0.0007  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0007  -0.0001   0.00006 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.0954   3.0090    0.0001  -0.0001   0.00005  0.00000     0.07 v+c    0.08
 E_band         1.26768326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0003  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.2118   0.7197    0.0003  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0134  -0.0002  -0.00058  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.2741   3.9325    0.0138  -0.0003  -0.00059  0.00001    -0.03 v+c   -0.02
 E_band         2.16561853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0003   0.0000  -0.00000 -0.00000     0.03 s     -0.07
  p    2.1073   0.7788    0.0004  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0231   0.0008  -0.00071 -0.00002    -0.01 cor   -0.07
  f    0.3690   0.0654   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.8923   5.0237    0.0237   0.0007  -0.00072 -0.00002     0.03 v+c   -0.04
 E_band         2.80905400 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0003   0.0001  -0.00000 -0.00000     0.76 s     -1.33
  p    2.0896   0.8112    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.01
  d   21.2326   4.6075    0.0202   0.0130   0.00466 -0.00017    -0.12 cor   -1.32
  f    0.3544   0.0625   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9078   6.1042    0.0205   0.0132   0.00465 -0.00017     0.64 v+c   -0.68
 E_band         3.45958479 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0009           -0.00002
 E_band         4.88608446 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679070041946     
 <SCF>:   QEL    21.898326502730210     
 <SCF>:   QEL    22.991719120709444     
 <SCF>:   QEL    24.070928693056196     
 <SCF>:   QEL    13.009001924749565     
 <SCF>:   QEL    21.932544248263902     
 <SCF>:   QEL    23.023728903462345     
 <SCF>:   QEL    24.104152666600243     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  7.9713D-06     B =  2.6530D-06
     rms-error for type  2:  V =  4.0411D-06     B =  1.0555D-05
     rms-error for type  3:  V =  4.1300D-06     B =  1.8013D-05
     rms-error for type  4:  V =  3.5650D-06     B =  5.5073D-06
     rms-error for type  5:  V =  8.8432D-06     B =  5.5034D-06
     rms-error for type  6:  V =  2.3181D-06     B =  4.4585D-06
     rms-error for type  7:  V =  6.9945D-06     B =  2.1727D-05
     rms-error for type  8:  V =  3.7873D-06     B =  3.9113D-05
     iter. 113     average:  V =  8.8432D-06     B =  3.9113D-05

     execution time for last iteration        12.051 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 113 ERR 0.884E-05 0.391E-04 EF  0.69874 -0.00000 D  31.332 M   0.0009  -0.0000
     ETOT      -3090.30107343    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389298     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625066     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135838     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691669
          Ti     2  22   2  p  3/2     -31.268670     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935469     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017772     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460162
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053150     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929841      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38929734       345271.877     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230246       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230125        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307507        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307459        -1181.450    -0.333
   1   2p1/2 -1/2   1   5      -3.99539977        -6005.719     0.333
   1   2p3/2  1/2  -2   6      -3.96307411         1181.363     0.333
   1   2p1/2  1/2   1   2      -3.99540025         6005.806    -0.333
   1   2p3/2  3/2  -2   2      -3.96307363         3544.219     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    -355.62506574     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506548      1761355.323     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584289      -154129.693    -0.999
   2   2s1/2  1/2  -1   2     -38.13583312       154129.745     0.999
                                                      0.052    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867359       -25846.394    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867098        -8615.599    -0.333
   2   2p1/2 -1/2   1   5     -31.69166786       -45067.851     0.332
   2   2p3/2  1/2  -2   7     -31.26866838         8615.333     0.333
   2   2p1/2  1/2   1   2     -31.69167041        45068.109    -0.332
   2   2p3/2  3/2  -2   2     -31.26866578        25846.403     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37276254       -21224.905    -1.000
   2   3s1/2  1/2  -1   3      -3.37273433        21224.894     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64061672        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060746         -989.555    -0.333
   2   3p1/2 -1/2   1   5      -1.68871203        -5188.093     0.333
   2   3p3/2  1/2  -2   3      -1.64059822          988.594     0.334
   2   3p1/2  1/2   1   3      -1.68872130         5189.057    -0.334
   2   3p3/2  3/2  -2   3      -1.64058897         2967.221     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000019

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353320     -2023733.327    -0.991
   3   1s1/2  1/2  -1   1    -392.03353274      2023733.336     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.98895979      -180157.780    -0.998
   3   2s1/2  1/2  -1   2     -42.98889781       180158.121     0.998
                                                      0.340    -0.000

   3   2p3/2 -3/2  -2   9     -35.59301212       -30276.063    -0.998
   3   2p3/2 -1/2  -2   4     -35.59299583       -10092.825    -0.333
   3   2p1/2 -1/2   1   5     -36.11327181       -53012.702     0.332
   3   2p3/2  1/2  -2   3     -35.59297955        10091.237     0.333
   3   2p1/2  1/2   1   3     -36.11328776        53014.232    -0.332
   3   2p3/2  3/2  -2   2     -35.59296327        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93554994       -25390.330    -1.000
   3   3s1/2  1/2  -1   3      -3.93538889        25390.223     1.000
                                                     -0.107     0.000

   3   3p3/2 -3/2  -2  14      -2.01785123        -3599.792    -1.000
   3   3p3/2 -1/2  -2   4      -2.01779862        -1202.531    -0.331
   3   3p1/2 -1/2   1   5      -2.07918703        -6320.439     0.331
   3   3p3/2  1/2  -2   3      -2.01774609         1197.341     0.335
   3   3p1/2  1/2   1   3      -2.07923971         6325.653    -0.335
   3   3p3/2  3/2  -2   3      -2.01769365         3599.767     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.241
                                      (S)             0.242
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000047

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577025     -2312159.704    -0.990
   4   1s1/2  1/2  -1   1    -430.20576906      2312159.729     0.990
                                                      0.024    -0.000

   4   2s1/2 -1/2  -1   7     -48.05111521      -209108.775    -0.998
   4   2s1/2  1/2  -1   3     -48.05096977       209109.583     0.998
                                                      0.808    -0.000

   4   2p3/2 -3/2  -2   9     -40.10573331       -35186.477    -0.998
   4   2p3/2 -1/2  -2   3     -40.10569528       -11730.619    -0.332
   4   2p1/2 -1/2   1   5     -40.73925067       -61881.417     0.331
   4   2p3/2  1/2  -2   3     -40.10565725        11727.078     0.333
   4   2p1/2  1/2   1   3     -40.73928786        61884.820    -0.332
   4   2p3/2  3/2  -2   2     -40.10561922        35186.613     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49067282       -29940.998    -1.000
   4   3s1/2  1/2  -1   3      -4.49033070        29940.652     1.000
                                                     -0.346     0.000

   4   3p3/2 -3/2  -2  14      -2.38361503        -4284.710    -1.000
   4   3p3/2 -1/2  -2   4      -2.38350379        -1433.486    -0.329
   4   3p1/2 -1/2   1   5      -2.46010705        -7557.462     0.329
   4   3p3/2  1/2  -2   3      -2.38339289         1423.028     0.337
   4   3p1/2  1/2   1   3      -2.46021846         7567.998    -0.337
   4   3p3/2  3/2  -2   3      -2.38328230         4284.632     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.484
                                      (S)             0.486
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873315      -345274.861    -0.997
   5   1s1/2  1/2  -1   1    -109.40873345       345274.862     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666467       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666481        23349.226     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758213        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758217        -1182.256    -0.333
   5   2p1/2 -1/2   1   6      -4.00993298        -6010.060     0.333
   5   2p3/2  1/2  -2   2      -3.97758221         1182.263     0.333
   5   2p1/2  1/2   1   3      -4.00993294         6010.052    -0.333
   5   2p3/2  3/2  -2   2      -3.97758225         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568455     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568398      1761353.917     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818801      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818579       154128.838     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083859       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083793        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71382760       -45067.132     0.332
   6   2p3/2  1/2  -2   6     -31.29083726         8615.280     0.333
   6   2p1/2  1/2   1   2     -31.71382825        45067.198    -0.332
   6   2p3/2  3/2  -2   2     -31.29083660        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989490       -21253.737    -1.000
   6   3s1/2  1/2  -1   3      -3.38988774        21253.741     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625231        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624980         -991.420    -0.333
   6   3p1/2 -1/2   1   5      -1.70449667        -5199.780     0.333
   6   3p3/2  1/2  -2   3      -1.65624730          991.160     0.333
   6   3p1/2  1/2   1   3      -1.70449917         5200.039    -0.333
   6   3p3/2  3/2  -2   3      -1.65624479         2973.871     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:  0.00000013

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314975     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314941      2023733.558     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904260      -180158.091    -0.998
   7   2s1/2  1/2  -1   2     -43.00905765       180158.006     0.998
                                                     -0.085     0.000

   7   2p3/2 -3/2  -2   9     -35.61303952       -30275.990    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304341       -10091.805    -0.333
   7   2p1/2 -1/2   1   5     -36.13333689       -53013.447     0.332
   7   2p3/2  1/2  -2   7     -35.61304730        10092.184     0.333
   7   2p1/2  1/2   1   2     -36.13333308        53013.082    -0.332
   7   2p3/2  3/2  -2   2     -35.61305119        30275.976     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95213537       -25412.093    -1.000
   7   3s1/2  1/2  -1   3      -3.95217381        25412.123     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03339664        -3605.090    -1.000
   7   3p3/2 -1/2  -2   3      -2.03340906        -1201.085    -0.334
   7   3p1/2 -1/2   1   5      -2.09497141        -6332.711     0.334
   7   3p3/2  1/2  -2   3      -2.03342149         1202.312     0.333
   7   3p1/2  1/2   1   3      -2.09495893         6331.476    -0.333
   7   3p3/2  3/2  -2   3      -2.03343393         3605.098     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.055
                                      (S)            -0.055
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000006

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850689     -2312162.003    -0.990
   8   1s1/2  1/2  -1   2    -430.21850853      2312161.948     0.990
                                                     -0.055     0.000

   8   2s1/2 -1/2  -1   7     -48.06286187      -209111.172    -0.998
   8   2s1/2  1/2  -1   3     -48.06320172       209109.280     0.998
                                                     -1.893     0.000

   8   2p3/2 -3/2  -2   9     -40.11758491       -35186.965    -0.998
   8   2p3/2 -1/2  -2   3     -40.11767362       -11724.806    -0.333
   8   2p1/2 -1/2   1   5     -40.75135987       -61887.544     0.332
   8   2p3/2  1/2  -2   3     -40.11776235        11733.069     0.332
   8   2p1/2  1/2   1   3     -40.75127309        61879.606    -0.331
   8   2p3/2  3/2  -2   3     -40.11785111        35186.645     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.50072175       -29951.894    -1.000
   8   3s1/2  1/2  -1   3      -4.50151846        29952.721     1.000
                                                      0.826    -0.000

   8   3p3/2 -3/2  -2  14      -2.39309649        -4287.636    -1.000
   8   3p3/2 -1/2  -2   4      -2.39335280        -1417.258    -0.342
   8   3p1/2 -1/2   1   5      -2.47039541        -7580.008     0.342
   8   3p3/2  1/2  -2   3      -2.39361083         1441.587     0.324
   8   3p1/2  1/2   1   3      -2.47013618         7555.493    -0.324
   8   3p3/2  3/2  -2   3      -2.39387062         4287.822     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.117
                                      (S)            -1.122
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000076


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211349
                  INT       -0.0321211349     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000073858
                  INT       -0.0000073858     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001699
                  INT        0.0000001699     RAT   0.9999999996
 IT   2  charge   DNS       -0.0280263041
                  INT       -0.0280263041     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000167197
                  INT       -0.0000167197     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000046746
                  INT       -0.0000046746     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032038172
                  INT       -0.0032038172     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001552094
                  INT       -0.0001552094     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000031870
                  INT        0.0000031870     RAT   1.0000000000
 IT   4  charge   DNS        0.0133030798
                  INT        0.0133030798     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001883739
                  INT       -0.0001883739     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000574
                  INT       -0.0000000574     RAT   0.9999999990
 IT   5  charge   DNS       -0.0326984078
                  INT       -0.0326984078     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000075804
                  INT       -0.0000075804     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000320
                  INT       -0.0000000320     RAT   1.0000000001
 IT   6  charge   DNS       -0.0482350029
                  INT       -0.0482350029     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000386609
                  INT       -0.0000386609     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009330
                  INT        0.0000009330     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396104485
                  INT       -0.0396104485     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048736
                  INT        0.0000048736     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000029779
                  INT       -0.0000029779     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221174779
                  INT       -0.0221174779     RAT   1.0000000000
 IT   8  spin     DNS        0.0002901614
                  INT        0.0002901614     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000145667
                  INT       -0.0000145667     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000031616
 <SCF>:     TOTDOSEF    31.3324470063  TOTDOSEFX   31.3324470063

 <CHRDNS>:  TOTNOS       9.0000031616  DQ           0.0000031616
 <CHRDNS>:  TOTDOS      31.3324470063  TOTDOSX     31.3324470063


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000316 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69873718


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0001  -0.0000  -0.00000  0.00000    -0.09 s      0.00
  p    1.6245   1.5356    0.0005  -0.0001   0.00003 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0011   0.0000  -0.00008 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   3.6842   2.9717    0.0019  -0.0000  -0.00007 -0.00000    -0.09 v+c   -0.09
 E_band         1.28614284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.04
  p    2.7371   0.6657   -0.0012  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0287  -0.0004   0.00136 -0.00002    -0.00 cor    0.04
  f    0.3878   0.0666    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  20.2928   3.8983   -0.0297  -0.0005   0.00136 -0.00002    -0.12 v+c   -0.08
 E_band         2.21300476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.26 s      0.24
  p    2.5586   0.7313   -0.0008  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0172  -0.0024   0.00058  0.00003     0.02 cor    0.24
  f    0.3736   0.0634    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.3143   4.9917   -0.0177  -0.0025   0.00058  0.00003    -0.24 v+c    0.00
 E_band         2.86275343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0001  -0.00000  0.00000    -0.40 s      0.49
  p    2.4968   0.7718   -0.0006  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0113  -0.0049  -0.00117  0.00004     0.04 cor    0.48
  f    0.3599   0.0605    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  20.2206   6.0709    0.0110  -0.0050  -0.00116  0.00004    -0.36 v+c    0.12
 E_band         3.49914975 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0002   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.5604   1.5397    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0006  -0.0001   0.00005 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0001  -0.0001   0.00004 -0.00000     0.06 v+c    0.06
 E_band         1.26768298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0002  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    2.2118   0.7197    0.0002  -0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0112  -0.0001  -0.00048  0.00001     0.00 cor    0.02
  f    0.3844   0.0685   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0115  -0.0002  -0.00049  0.00001    -0.03 v+c   -0.02
 E_band         2.16561805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    2.1073   0.7788    0.0003  -0.0001  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0194   0.0007  -0.00059 -0.00002    -0.01 cor   -0.05
  f    0.3690   0.0654   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.8923   5.0237    0.0198   0.0006  -0.00060 -0.00002     0.02 v+c   -0.04
 E_band         2.80905353 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0002   0.0001  -0.00000 -0.00000     0.65 s     -1.12
  p    2.0896   0.8112    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2327   4.6075    0.0169   0.0110   0.00395 -0.00015    -0.10 cor   -1.12
  f    0.3544   0.0625   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9078   6.1042    0.0172   0.0112   0.00395 -0.00015     0.54 v+c   -0.57
 E_band         3.45958534 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3324   9.0000             0.0007           -0.00002
 E_band         4.88608385 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679228274404     
 <SCF>:   QEL    21.898326350844396     
 <SCF>:   QEL    22.991718997775653     
 <SCF>:   QEL    24.070928273377003     
 <SCF>:   QEL    13.009001839595269     
 <SCF>:   QEL    21.932544067142405     
 <SCF>:   QEL    23.023728922350031     
 <SCF>:   QEL    24.104153373205637     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.9506D-06     B =  3.3144D-06
     rms-error for type  2:  V =  4.4578D-06     B =  6.7525D-06
     rms-error for type  3:  V =  2.9557D-06     B =  1.7694D-05
     rms-error for type  4:  V =  1.8131D-06     B =  4.6688D-06
     rms-error for type  5:  V =  4.8011D-06     B =  4.9588D-06
     rms-error for type  6:  V =  1.6165D-06     B =  7.5589D-06
     rms-error for type  7:  V =  5.6396D-06     B =  2.0917D-05
     rms-error for type  8:  V =  5.8987D-06     B =  3.4150D-05
     iter. 114     average:  V =  5.8987D-06     B =  3.4150D-05

     execution time for last iteration        11.936 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 114 ERR 0.590E-05 0.342E-04 EF  0.69874 -0.00000 D  31.332 M   0.0007  -0.0000
     ETOT      -3090.30107343    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625062     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135837     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691668
          Ti     2  22   2  p  3/2     -31.268668     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033531     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113279
          V      3  23   2  p  3/2     -35.592987     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739269
          Cr     4  24   2  p  3/2     -40.105676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645687     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053152     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133337
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929911      -345271.879    -0.997
   1   1s1/2  1/2  -1   2    -109.38929831       345271.880     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230257       -23338.526    -1.000
   1   2s1/2  1/2  -1   2      -6.75230167        23338.526     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307509        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307473        -1181.439    -0.333
   1   2p1/2 -1/2   1   6      -3.99540003        -6005.729     0.333
   1   2p3/2  1/2  -2   6      -3.96307438         1181.373     0.333
   1   2p1/2  1/2   1   2      -3.99540039         6005.795    -0.333
   1   2p3/2  3/2  -2   2      -3.96307402         3544.219     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    -355.62506257     -1761355.319    -0.992
   2   1s1/2  1/2  -1   1    -355.62506231      1761355.320     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584022      -154129.699    -0.999
   2   2s1/2  1/2  -1   2     -38.13583370       154129.733     0.999
                                                      0.034    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867104       -25846.395    -0.998
   2   2p3/2 -1/2  -2   3     -31.26866929        -8615.555    -0.333
   2   2p1/2 -1/2   1   5     -31.69166700       -45067.892     0.332
   2   2p3/2  1/2  -2   7     -31.26866755         8615.376     0.333
   2   2p1/2  1/2   1   2     -31.69166871        45068.065    -0.332
   2   2p3/2  3/2  -2   2     -31.26866580        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275771       -21224.902    -1.000
   2   3s1/2  1/2  -1   3      -3.37273894        21224.895     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64061200        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060584         -989.394    -0.333
   2   3p1/2 -1/2   1   5      -1.68871349        -5188.254     0.333
   2   3p3/2  1/2  -2   3      -1.64059968          988.754     0.334
   2   3p1/2  1/2   1   3      -1.68871966         5188.895    -0.333
   2   3p3/2  3/2  -2   3      -1.64059353         2967.221     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.028
                                      (S)             0.028
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353088     -2023733.325    -0.991
   3   1s1/2  1/2  -1   1    -392.03353052      2023733.332     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.98895186      -180157.820    -0.998
   3   2s1/2  1/2  -1   2     -42.98890544       180158.075     0.998
                                                      0.255    -0.000

   3   2p3/2 -3/2  -2   9     -35.59300563       -30276.070    -0.998
   3   2p3/2 -1/2  -2   4     -35.59299343       -10092.625    -0.333
   3   2p1/2 -1/2   1   5     -36.11327343       -53012.893     0.332
   3   2p3/2  1/2  -2   3     -35.59298123        10091.436     0.333
   3   2p1/2  1/2   1   3     -36.11328538        53014.039    -0.332
   3   2p3/2  3/2  -2   2     -35.59296903        30276.113     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93552989       -25390.317    -1.000
   3   3s1/2  1/2  -1   3      -3.93540922        25390.237     1.000
                                                     -0.080     0.000

   3   3p3/2 -3/2  -2  14      -2.01783161        -3599.789    -1.000
   3   3p3/2 -1/2  -2   4      -2.01779219        -1201.876    -0.332
   3   3p1/2 -1/2   1   5      -2.07919371        -6321.096     0.331
   3   3p3/2  1/2  -2   3      -2.01775283         1197.987     0.335
   3   3p1/2  1/2   1   3      -2.07923319         6325.004    -0.335
   3   3p3/2  3/2  -2   3      -2.01771351         3599.770     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.181
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576873     -2312159.704    -0.990
   4   1s1/2  1/2  -1   1    -430.20576786      2312159.721     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05109325      -209108.898    -0.998
   4   2s1/2  1/2  -1   3     -48.05099243       209109.457     0.998
                                                      0.559    -0.000

   4   2p3/2 -3/2  -2   9     -40.10571604       -35186.497    -0.998
   4   2p3/2 -1/2  -2   3     -40.10568967       -11730.076    -0.333
   4   2p1/2 -1/2   1   5     -40.73925658       -61881.938     0.331
   4   2p3/2  1/2  -2   3     -40.10566330        11727.620     0.333
   4   2p1/2  1/2   1   3     -40.73928237        61884.297    -0.332
   4   2p3/2  3/2  -2   2     -40.10563693        35186.591     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49062055       -29940.945    -1.000
   4   3s1/2  1/2  -1   3      -4.49038328        29940.706     1.000
                                                     -0.238     0.000

   4   3p3/2 -3/2  -2  14      -2.38356420        -4284.698    -1.000
   4   3p3/2 -1/2  -2   4      -2.38348711        -1431.867    -0.331
   4   3p1/2 -1/2   1   5      -2.46012409        -7559.093     0.330
   4   3p3/2  1/2  -2   3      -2.38341018         1424.613     0.336
   4   3p1/2  1/2   1   3      -2.46020137         7566.401    -0.336
   4   3p3/2  3/2  -2   3      -2.38333340         4284.644     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.337
                                      (S)             0.338
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873531      -345274.864    -0.997
   5   1s1/2  1/2  -1   1    -109.40873550       345274.865     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666555       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666562        23349.225     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758299        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758300        -1182.259    -0.333
   5   2p1/2 -1/2   1   6      -4.00993379        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758302         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993378         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758303         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568674     -1761353.917    -0.992
   6   1s1/2  1/2  -1   1    -355.64568633      1761353.919     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818916      -154128.830    -0.999
   6   2s1/2  1/2  -1   2     -38.15818663       154128.842     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083982       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083910        -8615.351    -0.333
   6   2p1/2 -1/2   1   5     -31.71382872       -45067.130     0.332
   6   2p3/2  1/2  -2   6     -31.29083837         8615.277     0.333
   6   2p1/2  1/2   1   2     -31.71382944        45067.202    -0.332
   6   2p3/2  3/2  -2   2     -31.29083765        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989543       -21253.738    -1.000
   6   3s1/2  1/2  -1   3      -3.38988750        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625279        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625006         -991.432    -0.333
   6   3p1/2 -1/2   1   5      -1.70449671        -5199.769     0.333
   6   3p3/2  1/2  -2   3      -1.65624734          991.149     0.333
   6   3p1/2  1/2   1   3      -1.70449944         5200.050    -0.333
   6   3p3/2  3/2  -2   3      -1.65624461         2973.871     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:  0.00000011

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315220     -2023733.560    -0.991
   7   1s1/2  1/2  -1   1    -392.05315194      2023733.560     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904719      -180158.077    -0.998
   7   2s1/2  1/2  -1   2     -43.00905614       180158.026     0.998
                                                     -0.051     0.000

   7   2p3/2 -3/2  -2   9     -35.61304357       -30275.988    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304587       -10091.882    -0.333
   7   2p1/2 -1/2   1   5     -36.13333780       -53013.373     0.332
   7   2p3/2  1/2  -2   3     -35.61304818        10092.107     0.333
   7   2p1/2  1/2   1   2     -36.13333554        53013.157    -0.332
   7   2p3/2  3/2  -2   2     -35.61305049        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214342       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216619        25412.118     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340446        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341181        -1201.335    -0.334
   7   3p1/2 -1/2   1   5      -2.09496906        -6332.460     0.333
   7   3p3/2  1/2  -2   3      -2.03341915         1202.061     0.333
   7   3p1/2  1/2   1   3      -2.09496168         6331.729    -0.333
   7   3p3/2  3/2  -2   3      -2.03342650         3605.097     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.032
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850585     -2312161.992    -0.990
   8   1s1/2  1/2  -1   1    -430.21850704      2312161.952     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06290746      -209110.919    -0.998
   8   2s1/2  1/2  -1   3     -48.06315683       209109.530     0.998
                                                     -1.389     0.000

   8   2p3/2 -3/2  -2   9     -40.11762057       -35186.922    -0.998
   8   2p3/2 -1/2  -2   3     -40.11768566       -11725.905    -0.333
   8   2p1/2 -1/2   1   5     -40.75134851       -61886.488     0.332
   8   2p3/2  1/2  -2   3     -40.11775077        11731.968     0.332
   8   2p1/2  1/2   1   3     -40.75128484        61880.663    -0.331
   8   2p3/2  3/2  -2   2     -40.11781589        35186.687     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.50082824       -29952.005    -1.000
   8   3s1/2  1/2  -1   3      -4.50141278        29952.611     1.000
                                                      0.607    -0.000

   8   3p3/2 -3/2  -2  14      -2.39319995        -4287.661    -1.000
   8   3p3/2 -1/2  -2   4      -2.39338834        -1420.415    -0.340
   8   3p1/2 -1/2   1   5      -2.47036046        -7576.827     0.340
   8   3p3/2  1/2  -2   3      -2.39357765         1438.264     0.327
   8   3p1/2  1/2   1   3      -2.47017027         7558.841    -0.326
   8   3p3/2  3/2  -2   3      -2.39376791         4287.798     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.819
                                      (S)            -0.823
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000056


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211485
                  INT       -0.0321211485     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000054227
                  INT       -0.0000054227     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001220
                  INT        0.0000001220     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280260787
                  INT       -0.0280260787     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000124235
                  INT       -0.0000124235     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034505
                  INT       -0.0000034505     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037519
                  INT       -0.0032037519     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001138135
                  INT       -0.0001138135     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023211
                  INT        0.0000023211     RAT   1.0000000000
 IT   4  charge   DNS        0.0133031724
                  INT        0.0133031724     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001358663
                  INT       -0.0001358663     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000088
                  INT        0.0000000088     RAT   0.9999999980
 IT   5  charge   DNS       -0.0326984027
                  INT       -0.0326984027     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000055753
                  INT       -0.0000055753     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000296
                  INT       -0.0000000296     RAT   0.9999999974
 IT   6  charge   DNS       -0.0482349827
                  INT       -0.0482349827     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000287089
                  INT       -0.0000287089     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006601
                  INT        0.0000006601     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105101
                  INT       -0.0396105101     RAT   1.0000000000
 IT   7  spin     DNS        0.0000017270
                  INT        0.0000017270     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000021037
                  INT       -0.0000021037     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221177402
                  INT       -0.0221177402     RAT   1.0000000000
 IT   8  spin     DNS        0.0002112182
                  INT        0.0002112182     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000106310
                  INT       -0.0000106310     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000038277
 <SCF>:     TOTDOSEF    31.3324418828  TOTDOSEFX   31.3324418828

 <CHRDNS>:  TOTNOS       9.0000038277  DQ           0.0000038277
 <CHRDNS>:  TOTDOS      31.3324418828  TOTDOSX     31.3324418828


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000383 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.69873706


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.6245   1.5356    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0014  -0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28614246 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.7371   0.6657   -0.0009  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0208  -0.0003   0.00099 -0.00001    -0.00 cor    0.03
  f    0.3878   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0215  -0.0003   0.00099 -0.00001    -0.09 v+c   -0.06
 E_band         2.21300451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.19 s      0.18
  p    2.5586   0.7313   -0.0006  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0122  -0.0018   0.00042  0.00003     0.01 cor    0.18
  f    0.3736   0.0634    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0126  -0.0019   0.00042  0.00003    -0.18 v+c    0.00
 E_band         2.86275292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4968   0.7718   -0.0004  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1888   4.5998    0.0078  -0.0034  -0.00079  0.00003     0.03 cor    0.34
  f    0.3599   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.2206   6.0709    0.0075  -0.0035  -0.00079  0.00003    -0.26 v+c    0.08
 E_band         3.49914932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.5604   1.5397    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0005  -0.0001   0.00003 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0001  -0.0001   0.00003 -0.00000     0.04 v+c    0.05
 E_band         1.26768272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0002  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    2.2118   0.7197    0.0002  -0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0080  -0.0001  -0.00034  0.00000     0.00 cor    0.02
  f    0.3844   0.0685   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0082  -0.0002  -0.00035  0.00000    -0.03 v+c   -0.01
 E_band         2.16561776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    2.1073   0.7788    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0139   0.0004  -0.00042 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0142   0.0004  -0.00043 -0.00001     0.01 v+c   -0.02
 E_band         2.80905294 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0002   0.0001  -0.00000 -0.00000     0.47 s     -0.82
  p    2.0896   0.8112    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0123   0.0080   0.00291 -0.00011    -0.07 cor   -0.82
  f    0.3544   0.0625   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9079   6.1042    0.0125   0.0082   0.00291 -0.00011     0.40 v+c   -0.42
 E_band         3.45958560 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3324   9.0000             0.0005           -0.00002
 E_band         4.88608320 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679044443686     
 <SCF>:   QEL    21.898326577714968     
 <SCF>:   QEL    22.991718948911181     
 <SCF>:   QEL    24.070928166803956     
 <SCF>:   QEL    13.009002038660959     
 <SCF>:   QEL    21.932544355194125     
 <SCF>:   QEL    23.023728887711144     
 <SCF>:   QEL    24.104153225657836     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1920D-06     B =  4.7969D-06
     rms-error for type  2:  V =  1.1005D-05     B =  3.3199D-06
     rms-error for type  3:  V =  1.7041D-06     B =  1.9490D-05
     rms-error for type  4:  V =  2.4584D-06     B =  6.0131D-06
     rms-error for type  5:  V =  1.6046D-06     B =  5.0479D-06
     rms-error for type  6:  V =  4.9559D-06     B =  1.3414D-05
     rms-error for type  7:  V =  4.7745D-06     B =  1.9972D-05
     rms-error for type  8:  V =  3.6402D-06     B =  2.6048D-05
     iter. 115     average:  V =  1.1005D-05     B =  2.6048D-05

     execution time for last iteration        11.927 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 115 ERR 0.110E-04 0.260E-04 EF  0.69874 -0.00000 D  31.332 M   0.0005  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625061     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135837     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691668
          Ti     2  22   2  p  3/2     -31.268668     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372748     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033529     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113279
          V      3  23   2  p  3/2     -35.592987     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205767     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408738     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645689     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713831
          Ti     6  22   2  p  3/2     -31.290840     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053154     2     2    core     -
          V      7  23   2  s  1/2     -43.009053     2     4    core     -
          V      7  23   2  p  1/2     -36.133338
          V      7  23   2  p  3/2     -35.613049     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094966
          V      7  23   3  p  3/2      -2.033416     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930062      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38930004       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230299       -23338.526    -1.000
   1   2s1/2  1/2  -1   2      -6.75230232        23338.526     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307544        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307518        -1181.431    -0.333
   1   2p1/2 -1/2   1   6      -3.99540057        -6005.738     0.333
   1   2p3/2  1/2  -2   6      -3.96307491         1181.382     0.333
   1   2p1/2  1/2   1   2      -3.99540084         6005.787    -0.333
   1   2p3/2  3/2  -2   2      -3.96307465         3544.219     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    -355.62506126     -1761355.317    -0.992
   2   1s1/2  1/2  -1   1    -355.62506102      1761355.318     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13583908      -154129.704    -0.999
   2   2s1/2  1/2  -1   2     -38.13583513       154129.724     0.999
                                                      0.020    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867003       -25846.395    -0.998
   2   2p3/2 -1/2  -2   3     -31.26866896        -8615.521    -0.333
   2   2p1/2 -1/2   1   5     -31.69166733       -45067.925     0.332
   2   2p3/2  1/2  -2   6     -31.26866789         8615.411     0.333
   2   2p1/2  1/2   1   2     -31.69166838        45068.031    -0.332
   2   2p3/2  3/2  -2   2     -31.26866682        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275416       -21224.900    -1.000
   2   3s1/2  1/2  -1   3      -3.37274283        21224.896     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060849        -2967.222    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060477         -989.267    -0.333
   2   3p1/2 -1/2   1   5      -1.68871486        -5188.381     0.333
   2   3p3/2  1/2  -2   3      -1.64060105          988.881     0.333
   2   3p1/2  1/2   1   3      -1.68871859         5188.769    -0.333
   2   3p3/2  3/2  -2   3      -1.64059733         2967.221     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352907     -2023733.323    -0.991
   3   1s1/2  1/2  -1   1    -392.03352878      2023733.328     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894541      -180157.854    -0.998
   3   2s1/2  1/2  -1   2     -42.98891207       180158.037     0.998
                                                      0.183    -0.000

   3   2p3/2 -3/2  -2   9     -35.59300038       -30276.075    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299162       -10092.457    -0.333
   3   2p1/2 -1/2   1   5     -36.11327501       -53013.053     0.332
   3   2p3/2  1/2  -2   3     -35.59298286        10091.603     0.333
   3   2p1/2  1/2   1   3     -36.11328359        53013.876    -0.332
   3   2p3/2  3/2  -2   2     -35.59297410        30276.106     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93551308       -25390.306    -1.000
   3   3s1/2  1/2  -1   3      -3.93542638        25390.249     1.000
                                                     -0.057     0.000

   3   3p3/2 -3/2  -2  14      -2.01781515        -3599.786    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778683        -1201.327    -0.332
   3   3p1/2 -1/2   1   5      -2.07919939        -6321.649     0.332
   3   3p3/2  1/2  -2   3      -2.01775854         1198.532     0.334
   3   3p1/2  1/2   1   3      -2.07922777         6324.457    -0.334
   3   3p3/2  3/2  -2   3      -2.01773028         3599.773     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.130
                                      (S)             0.131
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576761     -2312159.704    -0.990
   4   1s1/2  1/2  -1   1    -430.20576699      2312159.715     0.990
                                                      0.011    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107610      -209108.996    -0.998
   4   2s1/2  1/2  -1   2     -48.05101081       209109.358     0.998
                                                      0.362    -0.000

   4   2p3/2 -3/2  -2   9     -40.10570263       -35186.513    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568554       -11729.644    -0.333
   4   2p1/2 -1/2   1   5     -40.73926161       -61882.352     0.332
   4   2p3/2  1/2  -2   3     -40.10566845        11728.053     0.333
   4   2p1/2  1/2   1   3     -40.73927832        61883.882    -0.332
   4   2p3/2  3/2  -2   2     -40.10565137        35186.574     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49057894       -29940.902    -1.000
   4   3s1/2  1/2  -1   3      -4.49042522        29940.749     1.000
                                                     -0.153     0.000

   4   3p3/2 -3/2  -2  14      -2.38352374        -4284.688    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347382        -1430.581    -0.331
   4   3p1/2 -1/2   1   5      -2.46013775        -7560.389     0.331
   4   3p3/2  1/2  -2   3      -2.38342395         1425.880     0.335
   4   3p1/2  1/2   1   3      -2.46018783         7565.124    -0.335
   4   3p3/2  3/2  -2   3      -2.38337416         4284.654     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.219
                                      (S)             0.220
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000018

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873765      -345274.868    -0.997
   5   1s1/2  1/2  -1   1    -109.40873775       345274.868     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666645       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666646        23349.225     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758385        -3546.780    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758384        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993461        -6010.055     0.333
   5   2p3/2  1/2  -2   6      -3.97758384         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993462         6010.057    -0.333
   5   2p3/2  3/2  -2   1      -3.97758383         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568904     -1761353.919    -0.992
   6   1s1/2  1/2  -1   1    -355.64568875      1761353.920     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819056      -154128.832    -0.999
   6   2s1/2  1/2  -1   2     -38.15818782       154128.846     0.999
                                                      0.014    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084130       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084054        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.71383014       -45067.129     0.332
   6   2p3/2  1/2  -2   6     -31.29083978         8615.276     0.333
   6   2p1/2  1/2   1   2     -31.71383089        45067.205    -0.332
   6   2p3/2  3/2  -2   2     -31.29083902        25845.945     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989592       -21253.739    -1.000
   6   3s1/2  1/2  -1   3      -3.38988749        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625322        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625036         -991.439    -0.333
   6   3p1/2 -1/2   1   5      -1.70449688        -5199.762     0.333
   6   3p3/2  1/2  -2   3      -1.65624750          991.142     0.333
   6   3p1/2  1/2   1   3      -1.70449973         5200.058    -0.333
   6   3p3/2  3/2  -2   3      -1.65624464         2973.871     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:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315416     -2023733.560    -0.991
   7   1s1/2  1/2  -1   1    -392.05315396      2023733.561     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00905105      -180158.066    -0.998
   7   2s1/2  1/2  -1   2     -43.00905517       180158.042     0.998
                                                     -0.024     0.000

   7   2p3/2 -3/2  -2   9     -35.61304698       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304803       -10091.943    -0.333
   7   2p1/2 -1/2   1   5     -36.13333872       -53013.315     0.332
   7   2p3/2  1/2  -2   6     -35.61304909        10092.046     0.333
   7   2p1/2  1/2   1   2     -36.13333770        53013.217    -0.332
   7   2p3/2  3/2  -2   2     -35.61305014        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214983       -25412.106    -1.000
   7   3s1/2  1/2  -1   3      -3.95216022        25412.115     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341069        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341402        -1201.534    -0.333
   7   3p1/2 -1/2   1   5      -2.09496725        -6332.261     0.333
   7   3p3/2  1/2  -2   3      -2.03341735         1201.863     0.333
   7   3p1/2  1/2   1   3      -2.09496390         6331.929    -0.333
   7   3p3/2  3/2  -2   3      -2.03342068         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850452     -2312161.983    -0.990
   8   1s1/2  1/2  -1   1    -430.21850533      2312161.955     0.990
                                                     -0.029     0.000

   8   2s1/2 -1/2  -1   7     -48.06294389      -209110.715    -0.998
   8   2s1/2  1/2  -1   3     -48.06312044       209109.731     0.998
                                                     -0.983     0.000

   8   2p3/2 -3/2  -2   9     -40.11764899       -35186.887    -0.998
   8   2p3/2 -1/2  -2   3     -40.11769508       -11726.789    -0.333
   8   2p1/2 -1/2   1   5     -40.75133910       -61885.637     0.332
   8   2p3/2  1/2  -2   3     -40.11774117        11731.081     0.332
   8   2p1/2  1/2   1   3     -40.75129402        61881.513    -0.331
   8   2p3/2  3/2  -2   2     -40.11778727        35186.721     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50091382       -29952.092    -1.000
   8   3s1/2  1/2  -1   3      -4.50132766        29952.522     1.000
                                                      0.430    -0.000

   8   3p3/2 -3/2  -2  14      -2.39328312        -4287.680    -1.000
   8   3p3/2 -1/2  -2   3      -2.39341668        -1422.974    -0.338
   8   3p1/2 -1/2   1   5      -2.47033245        -7574.248     0.338
   8   3p3/2  1/2  -2   3      -2.39355071         1435.609     0.329
   8   3p1/2  1/2   1   3      -2.47019780         7561.515    -0.328
   8   3p3/2  3/2  -2   3      -2.39368521         4287.778     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.580
                                      (S)            -0.582
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000040


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211550
                  INT       -0.0321211550     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000038445
                  INT       -0.0000038445     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000839
                  INT        0.0000000839     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280259535
                  INT       -0.0280259535     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000089707
                  INT       -0.0000089707     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000024647
                  INT       -0.0000024647     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037137
                  INT       -0.0032037137     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000801854
                  INT       -0.0000801854     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000016082
                  INT        0.0000016082     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032203
                  INT        0.0133032203     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000936938
                  INT       -0.0000936938     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000541
                  INT        0.0000000541     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326983987
                  INT       -0.0326983987     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000039580
                  INT       -0.0000039580     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000267
                  INT       -0.0000000267     RAT   1.0000000016
 IT   6  charge   DNS       -0.0482349760
                  INT       -0.0482349760     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000206410
                  INT       -0.0000206410     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004372
                  INT        0.0000004372     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105434
                  INT       -0.0396105434     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000007486
                  INT       -0.0000007486     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000014063
                  INT       -0.0000014063     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178842
                  INT       -0.0221178842     RAT   1.0000000000
 IT   8  spin     DNS        0.0001476570
                  INT        0.0001476570     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000074671
                  INT       -0.0000074671     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000041793
 <SCF>:     TOTDOSEF    31.3324425696  TOTDOSEFX   31.3324425696

 <CHRDNS>:  TOTNOS       9.0000041793  DQ           0.0000041793
 <CHRDNS>:  TOTDOS      31.3324425696  TOTDOSX     31.3324425696


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000418 els.
 E_F CORRECTION     -0.00000013
 NEW FERMI ENERGY    0.69873693


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.6245   1.5356    0.0003  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0006   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0010  -0.0000  -0.00004 -0.00000    -0.04 v+c   -0.04
 E_band         1.28614212 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.7371   0.6657   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0144  -0.0002   0.00070 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0149  -0.0002   0.00070 -0.00001    -0.06 v+c   -0.04
 E_band         2.21300421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.13
  p    2.5586   0.7313   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0082  -0.0013   0.00029  0.00002     0.01 cor    0.13
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0085  -0.0013   0.00029  0.00002    -0.13 v+c    0.00
 E_band         2.86275245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.19 s      0.22
  p    2.4968   0.7718   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1888   4.5998    0.0050  -0.0023  -0.00049  0.00002     0.02 cor    0.22
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2206   6.0709    0.0048  -0.0023  -0.00049  0.00002    -0.17 v+c    0.05
 E_band         3.49914856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.5604   1.5397    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0001   0.00002 -0.00000     0.03 v+c    0.03
 E_band         1.26768238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    2.2118   0.7197    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0054  -0.0001  -0.00023  0.00000     0.00 cor    0.02
  f    0.3844   0.0685   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0055  -0.0002  -0.00023  0.00000    -0.02 v+c   -0.01
 E_band         2.16561732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0095   0.0002  -0.00029 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0097   0.0002  -0.00029 -0.00001    -0.00 v+c   -0.01
 E_band         2.80905234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0001  -0.00000 -0.00000     0.33 s     -0.58
  p    2.0896   0.8112    0.0000   0.0001  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0085   0.0057   0.00207 -0.00008    -0.05 cor   -0.58
  f    0.3544   0.0625   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0086   0.0058   0.00207 -0.00008     0.28 v+c   -0.30
 E_band         3.45958544 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3324   9.0000             0.0004           -0.00001
 E_band         4.88608232 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679117032199     
 <SCF>:   QEL    21.898326729909051     
 <SCF>:   QEL    22.991719116344118     
 <SCF>:   QEL    24.070927734791223     
 <SCF>:   QEL    13.009002119506393     
 <SCF>:   QEL    21.932544386703842     
 <SCF>:   QEL    23.023728897152832     
 <SCF>:   QEL    24.104153263166832     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.1600D-06     B =  5.4494D-06
     rms-error for type  2:  V =  1.4398D-05     B =  5.2946D-06
     rms-error for type  3:  V =  2.5120D-06     B =  1.8864D-05
     rms-error for type  4:  V =  7.2772D-06     B =  7.5777D-06
     rms-error for type  5:  V =  2.9983D-06     B =  4.3828D-06
     rms-error for type  6:  V =  7.0766D-06     B =  1.7386D-05
     rms-error for type  7:  V =  3.1208D-06     B =  1.8541D-05
     rms-error for type  8:  V =  7.1379D-06     B =  2.0145D-05
     iter. 116     average:  V =  1.4398D-05     B =  2.0145D-05

     execution time for last iteration        11.975 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 116 ERR 0.144E-04 0.201E-04 EF  0.69874 -0.00000 D  31.332 M   0.0004  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625062     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135837     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691668
          Ti     2  22   2  p  3/2     -31.268669     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033529     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113279
          V      3  23   2  p  3/2     -35.592987     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205767     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408738     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645689     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713830
          Ti     6  22   2  p  3/2     -31.290840     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053154     2     2    core     -
          V      7  23   2  s  1/2     -43.009053     2     4    core     -
          V      7  23   2  p  1/2     -36.133338
          V      7  23   2  p  3/2     -35.613048     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094966
          V      7  23   3  p  3/2      -2.033416     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930067      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38930009       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230298       -23338.526    -1.000
   1   2s1/2  1/2  -1   2      -6.75230232        23338.526     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307544        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307518        -1181.431    -0.333
   1   2p1/2 -1/2   1   6      -3.99540058        -6005.738     0.333
   1   2p3/2  1/2  -2   6      -3.96307492         1181.382     0.333
   1   2p1/2  1/2   1   2      -3.99540084         6005.786    -0.333
   1   2p3/2  3/2  -2   2      -3.96307465         3544.219     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    -355.62506180     -1761355.318    -0.992
   2   1s1/2  1/2  -1   1    -355.62506156      1761355.319     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13583934      -154129.705    -0.999
   2   2s1/2  1/2  -1   2     -38.13583538       154129.725     0.999
                                                      0.020    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867032       -25846.396    -0.998
   2   2p3/2 -1/2  -2   3     -31.26866925        -8615.521    -0.333
   2   2p1/2 -1/2   1   5     -31.69166762       -45067.925     0.332
   2   2p3/2  1/2  -2   6     -31.26866818         8615.411     0.333
   2   2p1/2  1/2   1   2     -31.69166867        45068.031    -0.332
   2   2p3/2  3/2  -2   2     -31.26866711        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275420       -21224.901    -1.000
   2   3s1/2  1/2  -1   3      -3.37274285        21224.897     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060852        -2967.222    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060479         -989.268    -0.333
   2   3p1/2 -1/2   1   5      -1.68871488        -5188.381     0.333
   2   3p3/2  1/2  -2   3      -1.64060106          988.880     0.333
   2   3p1/2  1/2   1   3      -1.68871861         5188.769    -0.333
   2   3p3/2  3/2  -2   3      -1.64059734         2967.221     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352923     -2023733.324    -0.991
   3   1s1/2  1/2  -1   1    -392.03352894      2023733.328     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894527      -180157.855    -0.998
   3   2s1/2  1/2  -1   2     -42.98891217       180158.037     0.998
                                                      0.182    -0.000

   3   2p3/2 -3/2  -2   9     -35.59300028       -30276.075    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299158       -10092.454    -0.333
   3   2p1/2 -1/2   1   5     -36.11327504       -53013.056     0.332
   3   2p3/2  1/2  -2   3     -35.59298288        10091.606     0.333
   3   2p1/2  1/2   1   2     -36.11328356        53013.873    -0.332
   3   2p3/2  3/2  -2   2     -35.59297418        30276.106     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93551273       -25390.305    -1.000
   3   3s1/2  1/2  -1   3      -3.93542665        25390.249     1.000
                                                     -0.056     0.000

   3   3p3/2 -3/2  -2  14      -2.01781481        -3599.786    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778669        -1201.317    -0.332
   3   3p1/2 -1/2   1   5      -2.07919946        -6321.659     0.332
   3   3p3/2  1/2  -2   3      -2.01775861         1198.542     0.334
   3   3p1/2  1/2   1   3      -2.07922763         6324.447    -0.334
   3   3p3/2  3/2  -2   3      -2.01773054         3599.773     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.129
                                      (S)             0.130
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576765     -2312159.704    -0.990
   4   1s1/2  1/2  -1   1    -430.20576703      2312159.715     0.990
                                                      0.011    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107575      -209108.998    -0.998
   4   2s1/2  1/2  -1   2     -48.05101102       209109.356     0.998
                                                      0.359    -0.000

   4   2p3/2 -3/2  -2   9     -40.10570234       -35186.514    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568540       -11729.637    -0.333
   4   2p1/2 -1/2   1   5     -40.73926162       -61882.359     0.332
   4   2p3/2  1/2  -2   3     -40.10566846        11728.059     0.333
   4   2p1/2  1/2   1   3     -40.73927819        61883.875    -0.332
   4   2p3/2  3/2  -2   2     -40.10565152        35186.574     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49057824       -29940.901    -1.000
   4   3s1/2  1/2  -1   3      -4.49042583        29940.749     1.000
                                                     -0.152     0.000

   4   3p3/2 -3/2  -2  14      -2.38352306        -4284.688    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347356        -1430.561    -0.331
   4   3p1/2 -1/2   1   5      -2.46013792        -7560.409     0.331
   4   3p3/2  1/2  -2   3      -2.38342413         1425.900     0.335
   4   3p1/2  1/2   1   3      -2.46018757         7565.104    -0.335
   4   3p3/2  3/2  -2   3      -2.38337476         4284.654     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.217
                                      (S)             0.218
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000018

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873747      -345274.867    -0.997
   5   1s1/2  1/2  -1   1    -109.40873757       345274.868     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666634       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666635        23349.225     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758374        -3546.780    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758373        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993450        -6010.055     0.333
   5   2p3/2  1/2  -2   2      -3.97758373         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993451         6010.057    -0.333
   5   2p3/2  3/2  -2   1      -3.97758372         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568881     -1761353.919    -0.992
   6   1s1/2  1/2  -1   1    -355.64568853      1761353.920     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819045      -154128.832    -0.999
   6   2s1/2  1/2  -1   2     -38.15818777       154128.846     0.999
                                                      0.013    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084118       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084044        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.71383005       -45067.130     0.332
   6   2p3/2  1/2  -2   6     -31.29083969         8615.276     0.333
   6   2p1/2  1/2   1   2     -31.71383078        45067.204    -0.332
   6   2p3/2  3/2  -2   2     -31.29083895        25845.945     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989581       -21253.739    -1.000
   6   3s1/2  1/2  -1   3      -3.38988754        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625311        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625030         -991.436    -0.333
   6   3p1/2 -1/2   1   5      -1.70449687        -5199.764     0.333
   6   3p3/2  1/2  -2   3      -1.65624750          991.145     0.333
   6   3p1/2  1/2   1   3      -1.70449968         5200.055    -0.333
   6   3p3/2  3/2  -2   3      -1.65624469         2973.871     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:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315379     -2023733.560    -0.991
   7   1s1/2  1/2  -1   1    -392.05315360      2023733.560     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00905087      -180158.065    -0.998
   7   2s1/2  1/2  -1   2     -43.00905495       180158.042     0.998
                                                     -0.023     0.000

   7   2p3/2 -3/2  -2   9     -35.61304678       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304782       -10091.944    -0.333
   7   2p1/2 -1/2   1   5     -36.13333850       -53013.315     0.332
   7   2p3/2  1/2  -2   6     -35.61304886        10092.045     0.333
   7   2p1/2  1/2   1   2     -36.13333748        53013.217    -0.332
   7   2p3/2  3/2  -2   2     -35.61304990        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214983       -25412.106    -1.000
   7   3s1/2  1/2  -1   3      -3.95216012        25412.115     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341069        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341399        -1201.535    -0.333
   7   3p1/2 -1/2   1   5      -2.09496718        -6332.259     0.333
   7   3p3/2  1/2  -2   3      -2.03341729         1201.861     0.333
   7   3p1/2  1/2   1   3      -2.09496387         6331.931    -0.333
   7   3p3/2  3/2  -2   3      -2.03342059         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.014
                                      (S)            -0.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850445     -2312161.983    -0.990
   8   1s1/2  1/2  -1   1    -430.21850525      2312161.955     0.990
                                                     -0.028     0.000

   8   2s1/2 -1/2  -1   7     -48.06294442      -209110.711    -0.998
   8   2s1/2  1/2  -1   3     -48.06311955       209109.735     0.998
                                                     -0.976     0.000

   8   2p3/2 -3/2  -2   9     -40.11764937       -35186.887    -0.998
   8   2p3/2 -1/2  -2   3     -40.11769509       -11726.807    -0.333
   8   2p1/2 -1/2   1   5     -40.75133874       -61885.620     0.332
   8   2p3/2  1/2  -2   3     -40.11774081        11731.064     0.332
   8   2p1/2  1/2   1   3     -40.75129403        61881.530    -0.331
   8   2p3/2  3/2  -2   2     -40.11778654        35186.722     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50091538       -29952.093    -1.000
   8   3s1/2  1/2  -1   3      -4.50132591        29952.520     1.000
                                                      0.427    -0.000

   8   3p3/2 -3/2  -2  14      -2.39328465        -4287.681    -1.000
   8   3p3/2 -1/2  -2   3      -2.39341714        -1423.023    -0.338
   8   3p1/2 -1/2   1   5      -2.47033182        -7574.198     0.338
   8   3p3/2  1/2  -2   3      -2.39355009         1435.558     0.329
   8   3p1/2  1/2   1   3      -2.47019825         7561.567    -0.328
   8   3p3/2  3/2  -2   3      -2.39368351         4287.777     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.575
                                      (S)            -0.577
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000039


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211273
                  INT       -0.0321211273     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000038165
                  INT       -0.0000038165     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000832
                  INT        0.0000000832     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280261232
                  INT       -0.0280261232     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000089097
                  INT       -0.0000089097     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000024442
                  INT       -0.0000024442     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037762
                  INT       -0.0032037762     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000795478
                  INT       -0.0000795478     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000015956
                  INT        0.0000015956     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032953
                  INT        0.0133032953     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000929400
                  INT       -0.0000929400     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000548
                  INT        0.0000000548     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326983861
                  INT       -0.0326983861     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000039271
                  INT       -0.0000039271     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000266
                  INT       -0.0000000266     RAT   0.9999999969
 IT   6  charge   DNS       -0.0482349627
                  INT       -0.0482349627     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000204791
                  INT       -0.0000204791     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004330
                  INT        0.0000004330     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396104897
                  INT       -0.0396104897     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000007647
                  INT       -0.0000007647     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000013944
                  INT       -0.0000013944     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178087
                  INT       -0.0221178087     RAT   1.0000000000
 IT   8  spin     DNS        0.0001464550
                  INT        0.0001464550     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000074072
                  INT       -0.0000074072     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991904
 <SCF>:     TOTDOSEF    31.3324940605  TOTDOSEFX   31.3324940605

 <CHRDNS>:  TOTNOS       8.9999991904  DQ          -0.0000008096
 <CHRDNS>:  TOTDOS      31.3324940605  TOTDOSX     31.3324940605


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000081 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69873695


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.6245   1.5356    0.0003  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0006   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0010  -0.0000  -0.00004 -0.00000    -0.04 v+c   -0.04
 E_band         1.28614221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.7371   0.6657   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0143  -0.0002   0.00069 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0148  -0.0002   0.00069 -0.00001    -0.06 v+c   -0.04
 E_band         2.21300438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.13
  p    2.5586   0.7313   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0082  -0.0013   0.00029  0.00002     0.01 cor    0.13
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0084  -0.0013   0.00029  0.00002    -0.13 v+c    0.00
 E_band         2.86275258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.19 s      0.22
  p    2.4968   0.7718   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0049  -0.0022  -0.00049  0.00002     0.02 cor    0.22
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0048  -0.0023  -0.00048  0.00002    -0.17 v+c    0.05
 E_band         3.49914877 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.5604   1.5397    0.0003  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0001   0.00002 -0.00000     0.03 v+c    0.03
 E_band         1.26768244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.2118   0.7197    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0054  -0.0001  -0.00023  0.00000     0.00 cor    0.02
  f    0.3844   0.0685   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0055  -0.0002  -0.00023  0.00000    -0.02 v+c   -0.01
 E_band         2.16561738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0094   0.0002  -0.00029 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.8923   5.0237    0.0096   0.0002  -0.00029 -0.00001    -0.00 v+c   -0.01
 E_band         2.80905243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0001  -0.00000 -0.00000     0.33 s     -0.58
  p    2.0896   0.8112    0.0000   0.0001  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0084   0.0056   0.00205 -0.00008    -0.05 cor   -0.57
  f    0.3544   0.0625   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0085   0.0057   0.00205 -0.00008     0.28 v+c   -0.30
 E_band         3.45958531 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0004           -0.00001
 E_band         4.88608248 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679192377005     
 <SCF>:   QEL    21.898326859520978     
 <SCF>:   QEL    22.991719166340811     
 <SCF>:   QEL    24.070927921306890     
 <SCF>:   QEL    13.009002063854448     
 <SCF>:   QEL    21.932544329296096     
 <SCF>:   QEL    23.023728884568932     
 <SCF>:   QEL    24.104152944988659     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.1884D-06     B =  5.2696D-06
     rms-error for type  2:  V =  1.4096D-05     B =  5.0212D-06
     rms-error for type  3:  V =  2.0771D-06     B =  1.8661D-05
     rms-error for type  4:  V =  5.9277D-06     B =  7.4755D-06
     rms-error for type  5:  V =  2.9288D-06     B =  4.2396D-06
     rms-error for type  6:  V =  6.9904D-06     B =  1.6888D-05
     rms-error for type  7:  V =  2.4258D-06     B =  1.8327D-05
     rms-error for type  8:  V =  8.1805D-06     B =  2.0081D-05
     iter. 117     average:  V =  1.4096D-05     B =  2.0081D-05

     execution time for last iteration        11.955 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 117 ERR 0.141E-04 0.201E-04 EF  0.69874  0.00000 D  31.332 M   0.0004  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625063     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135839     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691669
          Ti     2  22   2  p  3/2     -31.268670     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033529     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113279
          V      3  23   2  p  3/2     -35.592987     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205767     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408738     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009935
          Al     5  13   2  p  3/2      -3.977584     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645689     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158190     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713831
          Ti     6  22   2  p  3/2     -31.290841     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053153     2     2    core     -
          V      7  23   2  s  1/2     -43.009053     2     4    core     -
          V      7  23   2  p  1/2     -36.133338
          V      7  23   2  p  3/2     -35.613048     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094966
          V      7  23   3  p  3/2      -2.033416     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218504     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930146      -345271.883    -0.997
   1   1s1/2  1/2  -1   2    -109.38930097       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230318       -23338.526    -1.000
   1   2s1/2  1/2  -1   2      -6.75230262        23338.526     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307564        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307542        -1181.427    -0.333
   1   2p1/2 -1/2   1   6      -3.99540086        -6005.742     0.333
   1   2p3/2  1/2  -2   6      -3.96307520         1181.386     0.333
   1   2p1/2  1/2   1   2      -3.99540108         6005.783    -0.333
   1   2p3/2  3/2  -2   2      -3.96307497         3544.219     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    -355.62506354     -1761355.319    -0.992
   2   1s1/2  1/2  -1   1    -355.62506332      1761355.319     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584003      -154129.709    -0.999
   2   2s1/2  1/2  -1   2     -38.13583707       154129.724     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867119       -25846.396    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867038        -8615.507    -0.333
   2   2p1/2 -1/2   1   5     -31.69166901       -45067.939     0.332
   2   2p3/2  1/2  -2   6     -31.26866957         8615.425     0.333
   2   2p1/2  1/2   1   2     -31.69166980        45068.019    -0.332
   2   2p3/2  3/2  -2   2     -31.26866877        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275297       -21224.902    -1.000
   2   3s1/2  1/2  -1   3      -3.37274454        21224.899     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060727        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060449         -989.218    -0.333
   2   3p1/2 -1/2   1   5      -1.68871554        -5188.431     0.333
   2   3p3/2  1/2  -2   3      -1.64060172          988.930     0.333
   2   3p1/2  1/2   1   3      -1.68871832         5188.720    -0.333
   2   3p3/2  3/2  -2   3      -1.64059895         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03352926     -2023733.324    -0.991
   3   1s1/2  1/2  -1   1    -392.03352901      2023733.328     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894277      -180157.869    -0.998
   3   2s1/2  1/2  -1   2     -42.98891482       180158.023     0.998
                                                      0.153    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299833       -30276.078    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299098       -10092.389    -0.333
   3   2p1/2 -1/2   1   5     -36.11327577       -53013.120     0.332
   3   2p3/2  1/2  -2   3     -35.59298363        10091.672     0.333
   3   2p1/2  1/2   1   2     -36.11328297        53013.810    -0.332
   3   2p3/2  3/2  -2   2     -35.59297628        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550602       -25390.301    -1.000
   3   3s1/2  1/2  -1   3      -3.93543332        25390.253     1.000
                                                     -0.048     0.000

   3   3p3/2 -3/2  -2  14      -2.01780825        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778451        -1201.101    -0.332
   3   3p1/2 -1/2   1   5      -2.07920162        -6321.876     0.332
   3   3p3/2  1/2  -2   3      -2.01776078         1198.756     0.334
   3   3p1/2  1/2   1   3      -2.07922542         6324.231    -0.334
   3   3p3/2  3/2  -2   3      -2.01773707         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.110
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576760     -2312159.705    -0.990
   4   1s1/2  1/2  -1   1    -430.20576708      2312159.714     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106935      -209109.034    -0.998
   4   2s1/2  1/2  -1   2     -48.05101770       209109.320     0.998
                                                      0.286    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569735       -35186.520    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568383       -11729.478    -0.333
   4   2p1/2 -1/2   1   5     -40.73926343       -61882.512     0.332
   4   2p3/2  1/2  -2   3     -40.10567031        11728.218     0.333
   4   2p1/2  1/2   1   3     -40.73927665        61883.722    -0.332
   4   2p3/2  3/2  -2   2     -40.10565679        35186.568     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056284       -29940.886    -1.000
   4   3s1/2  1/2  -1   3      -4.49044120        29940.765     1.000
                                                     -0.121     0.000

   4   3p3/2 -3/2  -2  14      -2.38350808        -4284.684    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346859        -1430.088    -0.332
   4   3p1/2 -1/2   1   5      -2.46014289        -7560.885     0.332
   4   3p3/2  1/2  -2   3      -2.38342913         1426.368     0.335
   4   3p1/2  1/2   1   3      -2.46018252         7564.633    -0.334
   4   3p3/2  3/2  -2   3      -2.38338971         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.173
                                      (S)             0.174
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873776      -345274.868    -0.997
   5   1s1/2  1/2  -1   1    -109.40873783       345274.869     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666637       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666636        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758376        -3546.780    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758375        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993451        -6010.055     0.333
   5   2p3/2  1/2  -2   6      -3.97758373         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993452         6010.057    -0.333
   5   2p3/2  3/2  -2   1      -3.97758372         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568922     -1761353.919    -0.992
   6   1s1/2  1/2  -1   1    -355.64568900      1761353.920     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819092      -154128.832    -0.999
   6   2s1/2  1/2  -1   2     -38.15818821       154128.846     0.999
                                                      0.014    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084164       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084089        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.71383051       -45067.130     0.332
   6   2p3/2  1/2  -2   6     -31.29084015         8615.277     0.333
   6   2p1/2  1/2   1   2     -31.71383124        45067.204    -0.332
   6   2p3/2  3/2  -2   2     -31.29083941        25845.945     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989592       -21253.740    -1.000
   6   3s1/2  1/2  -1   3      -3.38988763        21253.740     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625318        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625037         -991.436    -0.333
   6   3p1/2 -1/2   1   5      -1.70449695        -5199.765     0.333
   6   3p3/2  1/2  -2   3      -1.65624757          991.145     0.333
   6   3p1/2  1/2   1   3      -1.70449975         5200.055    -0.333
   6   3p3/2  3/2  -2   3      -1.65624477         2973.871     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:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315349     -2023733.560    -0.991
   7   1s1/2  1/2  -1   1    -392.05315333      2023733.560     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00905154      -180158.061    -0.998
   7   2s1/2  1/2  -1   2     -43.00905432       180158.045     0.998
                                                     -0.016     0.000

   7   2p3/2 -3/2  -2   9     -35.61304727       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304797       -10091.960    -0.333
   7   2p1/2 -1/2   1   5     -36.13333832       -53013.299     0.332
   7   2p3/2  1/2  -2   7     -35.61304868        10092.029     0.333
   7   2p1/2  1/2   1   2     -36.13333763        53013.233    -0.332
   7   2p3/2  3/2  -2   2     -35.61304938        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215150       -25412.107    -1.000
   7   3s1/2  1/2  -1   3      -3.95215845        25412.113     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341230        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341453        -1201.589    -0.333
   7   3p1/2 -1/2   1   5      -2.09496664        -6332.205     0.333
   7   3p3/2  1/2  -2   2      -2.03341675         1201.808     0.333
   7   3p1/2  1/2   1   2      -2.09496441         6331.984    -0.333
   7   3p3/2  3/2  -2   2      -2.03341897         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.009
                                      (S)            -0.009
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850377     -2312161.981    -0.990
   8   1s1/2  1/2  -1   1    -430.21850443      2312161.957     0.990
                                                     -0.024     0.000

   8   2s1/2 -1/2  -1   7     -48.06295831      -209110.630    -0.998
   8   2s1/2  1/2  -1   3     -48.06310460       209109.815     0.998
                                                     -0.815     0.000

   8   2p3/2 -3/2  -2   9     -40.11766012       -35186.873    -0.998
   8   2p3/2 -1/2  -2   3     -40.11769831       -11727.157    -0.333
   8   2p1/2 -1/2   1   5     -40.75133451       -61885.283     0.332
   8   2p3/2  1/2  -2   3     -40.11773650        11730.713     0.332
   8   2p1/2  1/2   1   3     -40.75129716        61881.867    -0.331
   8   2p3/2  3/2  -2   2     -40.11777469        35186.735     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50094909       -29952.126    -1.000
   8   3s1/2  1/2  -1   3      -4.50129201        29952.483     1.000
                                                      0.356    -0.000

   8   3p3/2 -3/2  -2  14      -2.39331744        -4287.688    -1.000
   8   3p3/2 -1/2  -2   3      -2.39342818        -1424.041    -0.337
   8   3p1/2 -1/2   1   5      -2.47032062        -7573.172     0.337
   8   3p3/2  1/2  -2   3      -2.39353923         1434.511     0.329
   8   3p1/2  1/2   1   3      -2.47020905         7562.621    -0.329
   8   3p3/2  3/2  -2   3      -2.39365062         4287.769     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.480
                                      (S)            -0.482
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000033


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211381
                  INT       -0.0321211381     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000031946
                  INT       -0.0000031946     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000687
                  INT        0.0000000687     RAT   1.0000000005
 IT   2  charge   DNS       -0.0280260788
                  INT       -0.0280260788     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000074332
                  INT       -0.0000074332     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000020576
                  INT       -0.0000020576     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037704
                  INT       -0.0032037704     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000664059
                  INT       -0.0000664059     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013216
                  INT        0.0000013216     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032735
                  INT        0.0133032735     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000767182
                  INT       -0.0000767182     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000649
                  INT        0.0000000649     RAT   1.0000000012
 IT   5  charge   DNS       -0.0326983894
                  INT       -0.0326983894     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000032881
                  INT       -0.0000032881     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000245
                  INT       -0.0000000245     RAT   1.0000000011
 IT   6  charge   DNS       -0.0482349816
                  INT       -0.0482349816     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000172767
                  INT       -0.0000172767     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003528
                  INT        0.0000003528     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105200
                  INT       -0.0396105200     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000013076
                  INT       -0.0000013076     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011409
                  INT       -0.0000011409     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178435
                  INT       -0.0221178435     RAT   1.0000000000
 IT   8  spin     DNS        0.0001216075
                  INT        0.0001216075     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000061660
                  INT       -0.0000061660     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003022
 <SCF>:     TOTDOSEF    31.3324797588  TOTDOSEFX   31.3324797588

 <CHRDNS>:  TOTNOS       9.0000003022  DQ           0.0000003022
 <CHRDNS>:  TOTDOS      31.3324797588  TOTDOSX     31.3324797588


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000030 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873694


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0005   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0008  -0.0000  -0.00003 -0.00000    -0.04 v+c   -0.04
 E_band         1.28614220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0118  -0.0002   0.00058 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0122  -0.0002   0.00058 -0.00001    -0.05 v+c   -0.04
 E_band         2.21300423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.11
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0067  -0.0011   0.00024  0.00002     0.01 cor    0.11
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0069  -0.0011   0.00024  0.00001    -0.11 v+c    0.00
 E_band         2.86275239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.17
  p    2.4968   0.7718   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0039  -0.0018  -0.00038  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0038  -0.0019  -0.00038  0.00002    -0.14 v+c    0.04
 E_band         3.49914856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0044  -0.0001  -0.00018  0.00000     0.00 cor    0.02
  f    0.3844   0.0685   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0045  -0.0002  -0.00019  0.00000    -0.02 v+c   -0.01
 E_band         2.16561709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0078   0.0002  -0.00023 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.8923   5.0237    0.0079   0.0001  -0.00024 -0.00001    -0.00 v+c   -0.01
 E_band         2.80905216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.28 s     -0.48
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0070   0.0047   0.00172 -0.00006    -0.04 cor   -0.48
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0071   0.0048   0.00172 -0.00006     0.23 v+c   -0.25
 E_band         3.45958611 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608235 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679327689797     
 <SCF>:   QEL    21.898326487710101     
 <SCF>:   QEL    22.991719017022216     
 <SCF>:   QEL    24.070927689497591     
 <SCF>:   QEL    13.009001784364292     
 <SCF>:   QEL    21.932543801475624     
 <SCF>:   QEL    23.023728503633695     
 <SCF>:   QEL    24.104154743749465     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.0210D-06     B =  5.2078D-06
     rms-error for type  2:  V =  7.9978D-06     B =  6.4826D-06
     rms-error for type  3:  V =  2.0380D-06     B =  1.7948D-05
     rms-error for type  4:  V =  7.1736D-06     B =  7.7560D-06
     rms-error for type  5:  V =  7.2718D-06     B =  3.7579D-06
     rms-error for type  6:  V =  2.5509D-06     B =  1.7965D-05
     rms-error for type  7:  V =  7.7194D-06     B =  1.6362D-05
     rms-error for type  8:  V =  1.7637D-05     B =  1.7515D-05
     iter. 118     average:  V =  1.7637D-05     B =  1.7965D-05

     execution time for last iteration        11.937 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 118 ERR 0.176E-04 0.180E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625066     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268671     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033530     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205768     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645688     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713831
          Ti     6  22   2  p  3/2     -31.290840     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053152     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133337
          V      7  23   2  p  3/2     -35.613048     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033416     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930167      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38930117       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230322       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230265        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307572        -3544.219    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307549        -1181.427    -0.333
   1   2p1/2 -1/2   1   6      -3.99540092        -6005.742     0.333
   1   2p3/2  1/2  -2   6      -3.96307526         1181.385     0.333
   1   2p1/2  1/2   1   2      -3.99540115         6005.784    -0.333
   1   2p3/2  3/2  -2   2      -3.96307503         3544.219     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    -355.62506578     -1761355.320    -0.992
   2   1s1/2  1/2  -1   1    -355.62506557      1761355.321     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584122      -154129.710    -0.999
   2   2s1/2  1/2  -1   2     -38.13583805       154129.727     0.999
                                                      0.016    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867247       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867161        -8615.510    -0.333
   2   2p1/2 -1/2   1   5     -31.69167020       -45067.937     0.332
   2   2p3/2  1/2  -2   6     -31.26867075         8615.422     0.333
   2   2p1/2  1/2   1   2     -31.69167105        45068.022    -0.332
   2   2p3/2  3/2  -2   2     -31.26866989        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275346       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274441        21224.901     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060771        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060473         -989.229    -0.333
   2   3p1/2 -1/2   1   5      -1.68871558        -5188.421     0.333
   2   3p3/2  1/2  -2   3      -1.64060176          988.920     0.333
   2   3p1/2  1/2   1   3      -1.68871856         5188.731    -0.333
   2   3p3/2  3/2  -2   3      -1.64059879         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353027     -2023733.325    -0.991
   3   1s1/2  1/2  -1   1    -392.03353002      2023733.329     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894324      -180157.869    -0.998
   3   2s1/2  1/2  -1   2     -42.98891466       180158.026     0.998
                                                      0.157    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299881       -30276.078    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299130       -10092.397    -0.333
   3   2p1/2 -1/2   1   5     -36.11327594       -53013.112     0.332
   3   2p3/2  1/2  -2   3     -35.59298380        10091.664     0.333
   3   2p1/2  1/2   1   2     -36.11328330        53013.818    -0.332
   3   2p3/2  3/2  -2   2     -35.59297629        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550678       -25390.301    -1.000
   3   3s1/2  1/2  -1   3      -3.93543246        25390.253     1.000
                                                     -0.049     0.000

   3   3p3/2 -3/2  -2  14      -2.01780900        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778473        -1201.126    -0.332
   3   3p1/2 -1/2   1   5      -2.07920132        -6321.850     0.332
   3   3p3/2  1/2  -2   3      -2.01776048         1198.731     0.334
   3   3p1/2  1/2   1   3      -2.07922564         6324.257    -0.334
   3   3p3/2  3/2  -2   3      -2.01773624         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576820     -2312159.706    -0.990
   4   1s1/2  1/2  -1   1    -430.20576766      2312159.715     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107092      -209109.026    -0.998
   4   2s1/2  1/2  -1   2     -48.05101612       209109.330     0.998
                                                      0.304    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569863       -35186.518    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568429       -11729.516    -0.333
   4   2p1/2 -1/2   1   5     -40.73926308       -61882.476     0.332
   4   2p3/2  1/2  -2   3     -40.10566994        11728.180     0.333
   4   2p1/2  1/2   1   3     -40.73927711        61883.759    -0.332
   4   2p3/2  3/2  -2   2     -40.10565560        35186.570     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056648       -29940.889    -1.000
   4   3s1/2  1/2  -1   3      -4.49043745        29940.761     1.000
                                                     -0.129     0.000

   4   3p3/2 -3/2  -2  14      -2.38351162        -4284.685    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346973        -1430.201    -0.332
   4   3p1/2 -1/2   1   5      -2.46014165        -7560.771     0.332
   4   3p3/2  1/2  -2   3      -2.38342788         1426.255     0.335
   4   3p1/2  1/2   1   3      -2.46018368         7564.746    -0.334
   4   3p3/2  3/2  -2   3      -2.38338607         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873716      -345274.867    -0.997
   5   1s1/2  1/2  -1   1    -109.40873723       345274.868     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666609       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666609        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758348        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758347        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993424        -6010.055     0.333
   5   2p3/2  1/2  -2   6      -3.97758346         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993425         6010.057    -0.333
   5   2p3/2  3/2  -2   1      -3.97758345         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568842     -1761353.918    -0.992
   6   1s1/2  1/2  -1   1    -355.64568818      1761353.919     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819066      -154128.832    -0.999
   6   2s1/2  1/2  -1   2     -38.15818807       154128.845     0.999
                                                      0.013    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084132       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084061        -8615.351    -0.333
   6   2p1/2 -1/2   1   5     -31.71383025       -45067.131     0.332
   6   2p3/2  1/2  -2   6     -31.29083989         8615.278     0.333
   6   2p1/2  1/2   1   2     -31.71383095        45067.202    -0.332
   6   2p3/2  3/2  -2   2     -31.29083918        25845.945     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989576       -21253.740    -1.000
   6   3s1/2  1/2  -1   3      -3.38988779        21253.741     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625300        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625031         -991.430    -0.333
   6   3p1/2 -1/2   1   5      -1.70449699        -5199.770     0.333
   6   3p3/2  1/2  -2   3      -1.65624761          991.150     0.333
   6   3p1/2  1/2   1   3      -1.70449968         5200.050    -0.333
   6   3p3/2  3/2  -2   3      -1.65624491         2973.871     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:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315217     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05315200      2023733.559     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00905043      -180158.062    -0.998
   7   2s1/2  1/2  -1   2     -43.00905407       180158.041     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.61304617       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304710       -10091.949    -0.333
   7   2p1/2 -1/2   1   5     -36.13333766       -53013.309     0.332
   7   2p3/2  1/2  -2   6     -35.61304803        10092.040     0.333
   7   2p1/2  1/2   1   2     -36.13333675        53013.222    -0.332
   7   2p3/2  3/2  -2   2     -35.61304896        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215029       -25412.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95215948        25412.113     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341113        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341408        -1201.553    -0.333
   7   3p1/2 -1/2   1   5      -2.09496692        -6332.241     0.333
   7   3p3/2  1/2  -2   3      -2.03341703         1201.844     0.333
   7   3p1/2  1/2   1   3      -2.09496396         6331.948    -0.333
   7   3p3/2  3/2  -2   3      -2.03341998         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.013
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850421     -2312161.982    -0.990
   8   1s1/2  1/2  -1   1    -430.21850490      2312161.958     0.990
                                                     -0.024     0.000

   8   2s1/2 -1/2  -1   7     -48.06295601      -209110.643    -0.998
   8   2s1/2  1/2  -1   3     -48.06310659       209109.804     0.998
                                                     -0.839     0.000

   8   2p3/2 -3/2  -2   9     -40.11765834       -35186.875    -0.998
   8   2p3/2 -1/2  -2   3     -40.11769765       -11727.105    -0.333
   8   2p1/2 -1/2   1   5     -40.75133496       -61885.334     0.332
   8   2p3/2  1/2  -2   3     -40.11773696        11730.766     0.332
   8   2p1/2  1/2   1   3     -40.75129652        61881.817    -0.331
   8   2p3/2  3/2  -2   2     -40.11777627        35186.734     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50094389       -29952.121    -1.000
   8   3s1/2  1/2  -1   3      -4.50129688        29952.487     1.000
                                                      0.367    -0.000

   8   3p3/2 -3/2  -2  14      -2.39331240        -4287.687    -1.000
   8   3p3/2 -1/2  -2   3      -2.39342638        -1423.889    -0.337
   8   3p1/2 -1/2   1   5      -2.47032214        -7573.324     0.337
   8   3p3/2  1/2  -2   3      -2.39354071         1434.667     0.329
   8   3p1/2  1/2   1   3      -2.47020729         7562.463    -0.329
   8   3p3/2  3/2  -2   3      -2.39365537         4287.770     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.494
                                      (S)            -0.497
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000034


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211311
                  INT       -0.0321211311     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000032920
                  INT       -0.0000032920     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000716
                  INT        0.0000000716     RAT   1.0000000008
 IT   2  charge   DNS       -0.0280261413
                  INT       -0.0280261413     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000075497
                  INT       -0.0000075497     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000021178
                  INT       -0.0000021178     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037881
                  INT       -0.0032037881     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000684446
                  INT       -0.0000684446     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013664
                  INT        0.0000013664     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032931
                  INT        0.0133032931     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000796846
                  INT       -0.0000796846     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000526
                  INT        0.0000000526     RAT   0.9999999990
 IT   5  charge   DNS       -0.0326983864
                  INT       -0.0326983864     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000033836
                  INT       -0.0000033836     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000234
                  INT       -0.0000000234     RAT   0.9999999981
 IT   6  charge   DNS       -0.0482349835
                  INT       -0.0482349835     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000177218
                  INT       -0.0000177218     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003719
                  INT        0.0000003719     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105034
                  INT       -0.0396105034     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000007461
                  INT       -0.0000007461     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000012044
                  INT       -0.0000012044     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178269
                  INT       -0.0221178269     RAT   1.0000000000
 IT   8  spin     DNS        0.0001256452
                  INT        0.0001256452     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000063649
                  INT       -0.0000063649     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988060
 <SCF>:     TOTDOSEF    31.3324916831  TOTDOSEFX   31.3324916831

 <CHRDNS>:  TOTNOS       8.9999988060  DQ          -0.0000011940
 <CHRDNS>:  TOTDOS      31.3324916831  TOTDOSX     31.3324916831


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000119 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69873698


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0005   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0008  -0.0000  -0.00003 -0.00000    -0.04 v+c   -0.04
 E_band         1.28614232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.01
  p    2.7371   0.6657   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0122  -0.0002   0.00060 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0127  -0.0002   0.00060 -0.00001    -0.05 v+c   -0.04
 E_band         2.21300447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.11
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0070  -0.0011   0.00025  0.00002     0.01 cor    0.11
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0072  -0.0011   0.00025  0.00002    -0.11 v+c    0.00
 E_band         2.86275260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.16 s      0.18
  p    2.4968   0.7718   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0042  -0.0019  -0.00041  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0040  -0.0020  -0.00041  0.00002    -0.14 v+c    0.04
 E_band         3.49914881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0003  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.03
 E_band         1.26768240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0046  -0.0001  -0.00019  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0047  -0.0002  -0.00020  0.00000    -0.02 v+c   -0.01
 E_band         2.16561714 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0081   0.0002  -0.00024 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.8923   5.0237    0.0082   0.0002  -0.00025 -0.00001    -0.00 v+c   -0.01
 E_band         2.80905225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.28 s     -0.50
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0072   0.0048   0.00177 -0.00006    -0.04 cor   -0.49
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0073   0.0049   0.00176 -0.00006     0.24 v+c   -0.26
 E_band         3.45958600 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608257 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679427628747     
 <SCF>:   QEL    21.898326574136835     
 <SCF>:   QEL    22.991719159098015     
 <SCF>:   QEL    24.070927896229001     
 <SCF>:   QEL    13.009001667757170     
 <SCF>:   QEL    21.932543613522185     
 <SCF>:   QEL    23.023728421346473     
 <SCF>:   QEL    24.104154620217905     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.6915D-06     B =  4.6317D-06
     rms-error for type  2:  V =  5.0707D-06     B =  5.9001D-06
     rms-error for type  3:  V =  2.4695D-06     B =  1.6777D-05
     rms-error for type  4:  V =  5.6078D-06     B =  6.9928D-06
     rms-error for type  5:  V =  7.4942D-06     B =  3.3315D-06
     rms-error for type  6:  V =  4.6101D-06     B =  1.6663D-05
     rms-error for type  7:  V =  7.5924D-06     B =  1.4942D-05
     rms-error for type  8:  V =  2.0036D-05     B =  1.7840D-05
     iter. 119     average:  V =  2.0036D-05     B =  1.7840D-05

     execution time for last iteration        12.064 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 119 ERR 0.200E-04 0.178E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389302     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963076     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033531     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645687     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713830
          Ti     6  22   2  p  3/2     -31.290840     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053151     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133336
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930207      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38930161       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230329       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230277        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307581        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307561        -1181.426    -0.333
   1   2p1/2 -1/2   1   6      -3.99540106        -6005.744     0.333
   1   2p3/2  1/2  -2   2      -3.96307540         1181.387     0.333
   1   2p1/2  1/2   1   2      -3.99540127         6005.782    -0.333
   1   2p3/2  3/2  -2   2      -3.96307519         3544.220     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    -355.62506783     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506764      1761355.322     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584206      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583919       154129.728     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867346       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867268        -8615.506    -0.333
   2   2p1/2 -1/2   1   5     -31.69167136       -45067.942     0.332
   2   2p3/2  1/2  -2   6     -31.26867190         8615.426     0.333
   2   2p1/2  1/2   1   2     -31.69167212        45068.019    -0.332
   2   2p3/2  3/2  -2   2     -31.26867112        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275317       -21224.905    -1.000
   2   3s1/2  1/2  -1   3      -3.37274496        21224.902     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060738        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060469         -989.214    -0.333
   2   3p1/2 -1/2   1   5      -1.68871582        -5188.436     0.333
   2   3p3/2  1/2  -2   3      -1.64060199          988.934     0.333
   2   3p1/2  1/2   1   3      -1.68871852         5188.717    -0.333
   2   3p3/2  3/2  -2   3      -1.64059930         2967.222     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   6    -392.03353137     -2023733.327    -0.991
   3   1s1/2  1/2  -1   1    -392.03353115      2023733.331     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894220      -180157.877    -0.998
   3   2s1/2  1/2  -1   2     -42.98891627       180158.020     0.998
                                                      0.142    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299814       -30276.079    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299132       -10092.363    -0.333
   3   2p1/2 -1/2   1   5     -36.11327666       -53013.146     0.332
   3   2p3/2  1/2  -2   3     -35.59298451        10091.698     0.333
   3   2p1/2  1/2   1   2     -36.11328333        53013.786    -0.332
   3   2p3/2  3/2  -2   2     -35.59297770        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550332       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543588        25390.255     1.000
                                                     -0.044     0.000

   3   3p3/2 -3/2  -2  14      -2.01780561        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778359        -1201.015    -0.332
   3   3p1/2 -1/2   1   5      -2.07920243        -6321.962     0.332
   3   3p3/2  1/2  -2   3      -2.01776159         1198.841     0.334
   3   3p1/2  1/2   1   3      -2.07922450         6324.146    -0.334
   3   3p3/2  3/2  -2   3      -2.01773960         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000020

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576888     -2312159.707    -0.990
   4   1s1/2  1/2  -1   1    -430.20576838      2312159.715     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106827      -209109.043    -0.998
   4   2s1/2  1/2  -1   2     -48.05101913       209109.315     0.998
                                                      0.272    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569664       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568378       -11729.447    -0.333
   4   2p1/2 -1/2   1   5     -40.73926404       -61882.542     0.332
   4   2p3/2  1/2  -2   3     -40.10567092        11728.249     0.333
   4   2p1/2  1/2   1   2     -40.73927662        61883.693    -0.332
   4   2p3/2  3/2  -2   2     -40.10565806        35186.567     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49055978       -29940.883    -1.000
   4   3s1/2  1/2  -1   3      -4.49044412        29940.768     1.000
                                                     -0.115     0.000

   4   3p3/2 -3/2  -2  14      -2.38350511        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346756        -1429.996    -0.332
   4   3p1/2 -1/2   1   5      -2.46014381        -7560.978     0.332
   4   3p3/2  1/2  -2   3      -2.38343004         1426.459     0.335
   4   3p1/2  1/2   1   3      -2.46018149         7564.541    -0.334
   4   3p3/2  3/2  -2   3      -2.38339257         4284.658     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.165
                                      (S)             0.165
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873681      -345274.867    -0.997
   5   1s1/2  1/2  -1   1    -109.40873687       345274.868     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666591       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666590        23349.224     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758330        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758329        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993405        -6010.055     0.333
   5   2p3/2  1/2  -2   6      -3.97758328         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993406         6010.057    -0.333
   5   2p3/2  3/2  -2   1      -3.97758327         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568741     -1761353.917    -0.992
   6   1s1/2  1/2  -1   1    -355.64568720      1761353.918     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819030      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818790       154128.843     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084090       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084024        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71382993       -45067.133     0.332
   6   2p3/2  1/2  -2   6     -31.29083958         8615.281     0.333
   6   2p1/2  1/2   1   2     -31.71383058        45067.199    -0.332
   6   2p3/2  3/2  -2   2     -31.29083892        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989546       -21253.740    -1.000
   6   3s1/2  1/2  -1   3      -3.38988810        21253.741     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625268        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625020         -991.419    -0.333
   6   3p1/2 -1/2   1   5      -1.70449709        -5199.781     0.333
   6   3p3/2  1/2  -2   3      -1.65624771          991.161     0.333
   6   3p1/2  1/2   1   3      -1.70449957         5200.039    -0.333
   6   3p3/2  3/2  -2   3      -1.65624522         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315069     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05315054      2023733.558     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00904988      -180158.060    -0.998
   7   2s1/2  1/2  -1   2     -43.00905323       180158.040     0.998
                                                     -0.019     0.000

   7   2p3/2 -3/2  -2   9     -35.61304549       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304635       -10091.953    -0.333
   7   2p1/2 -1/2   1   5     -36.13333683       -53013.305     0.332
   7   2p3/2  1/2  -2   6     -35.61304720        10092.036     0.333
   7   2p1/2  1/2   1   2     -36.13333599        53013.224    -0.332
   7   2p3/2  3/2  -2   2     -35.61304806        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215058       -25412.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95215905        25412.112     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341142        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341414        -1201.564    -0.333
   7   3p1/2 -1/2   1   5      -2.09496674        -6332.229     0.333
   7   3p3/2  1/2  -2   3      -2.03341686         1201.832     0.333
   7   3p1/2  1/2   1   3      -2.09496401         6331.959    -0.333
   7   3p3/2  3/2  -2   3      -2.03341958         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850547     -2312161.982    -0.990
   8   1s1/2  1/2  -1   1    -430.21850608      2312161.960     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296365      -209110.605    -0.998
   8   2s1/2  1/2  -1   3     -48.06309991       209109.845     0.998
                                                     -0.759     0.000

   8   2p3/2 -3/2  -2   9     -40.11766451       -35186.869    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770007       -11727.279    -0.333
   8   2p1/2 -1/2   1   5     -40.75133369       -61885.167     0.332
   8   2p3/2  1/2  -2   3     -40.11773564        11730.591     0.332
   8   2p1/2  1/2   1   3     -40.75129891        61881.985    -0.331
   8   2p3/2  3/2  -2   2     -40.11777122        35186.741     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50096067       -29952.138    -1.000
   8   3s1/2  1/2  -1   3      -4.50128012        29952.470     1.000
                                                      0.332    -0.000

   8   3p3/2 -3/2  -2  14      -2.39332872        -4287.691    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343190        -1424.395    -0.337
   8   3p1/2 -1/2   1   5      -2.47031664        -7572.815     0.337
   8   3p3/2  1/2  -2   3      -2.39353536         1434.148     0.330
   8   3p1/2  1/2   1   3      -2.47021270         7562.986    -0.329
   8   3p3/2  3/2  -2   3      -2.39363909         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.447
                                      (S)            -0.449
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000031


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211397
                  INT       -0.0321211397     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029920
                  INT       -0.0000029920     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000650
                  INT        0.0000000650     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280261231
                  INT       -0.0280261231     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000068108
                  INT       -0.0000068108     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019219
                  INT       -0.0000019219     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037881
                  INT       -0.0032037881     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000619403
                  INT       -0.0000619403     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012329
                  INT        0.0000012329     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032678
                  INT        0.0133032678     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000720051
                  INT       -0.0000720051     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000525
                  INT        0.0000000525     RAT   0.9999999992
 IT   5  charge   DNS       -0.0326983898
                  INT       -0.0326983898     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000030675
                  INT       -0.0000030675     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000217
                  INT       -0.0000000217     RAT   0.9999999984
 IT   6  charge   DNS       -0.0482349995
                  INT       -0.0482349995     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000160948
                  INT       -0.0000160948     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003341
                  INT        0.0000003341     RAT   0.9999999999
 IT   7  charge   DNS       -0.0396105192
                  INT       -0.0396105192     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000007693
                  INT       -0.0000007693     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000010919
                  INT       -0.0000010919     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178471
                  INT       -0.0221178471     RAT   1.0000000000
 IT   8  spin     DNS        0.0001135138
                  INT        0.0001135138     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000057584
                  INT       -0.0000057584     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997535
 <SCF>:     TOTDOSEF    31.3324802630  TOTDOSEFX   31.3324802630

 <CHRDNS>:  TOTNOS       8.9999997535  DQ          -0.0000002465
 <CHRDNS>:  TOTDOS      31.3324802630  TOTDOSX     31.3324802630


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000025 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873699


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0111  -0.0002   0.00054 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0115  -0.0002   0.00054 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300415 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0063  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0065  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.17
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0037  -0.0017  -0.00036  0.00001     0.01 cor    0.16
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0035  -0.0018  -0.00036  0.00001    -0.13 v+c    0.03
 E_band         3.49914878 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0041  -0.0001  -0.00017  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0042  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0073   0.0002  -0.00022 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0074   0.0001  -0.00022 -0.00001    -0.00 v+c   -0.01
 E_band         2.80905232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.26 s     -0.45
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0065   0.0044   0.00160 -0.00006    -0.04 cor   -0.45
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0066   0.0045   0.00160 -0.00006     0.22 v+c   -0.23
 E_band         3.45958659 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608260 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679460335881     
 <SCF>:   QEL    21.898325872803113     
 <SCF>:   QEL    22.991718845095114     
 <SCF>:   QEL    24.070927866934749     
 <SCF>:   QEL    13.009001538825322     
 <SCF>:   QEL    21.932543292635053     
 <SCF>:   QEL    23.023728553034083     
 <SCF>:   QEL    24.104155660372605     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10416   0.10416  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.8987D-06     B =  3.8341D-06
     rms-error for type  2:  V =  4.0602D-06     B =  5.4501D-06
     rms-error for type  3:  V =  1.5698D-06     B =  1.5154D-05
     rms-error for type  4:  V =  4.0546D-06     B =  6.6190D-06
     rms-error for type  5:  V =  1.0973D-05     B =  2.5331D-06
     rms-error for type  6:  V =  1.0751D-05     B =  1.5035D-05
     rms-error for type  7:  V =  6.9686D-06     B =  1.2881D-05
     rms-error for type  8:  V =  3.2366D-05     B =  1.6739D-05
     iter. 120     average:  V =  3.2366D-05     B =  1.6739D-05

     execution time for last iteration        11.924 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 120 ERR 0.324E-04 0.167E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389302     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963076     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033531     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645687     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713830
          Ti     6  22   2  p  3/2     -31.290840     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053151     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133336
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930215      -345271.883    -0.997
   1   1s1/2  1/2  -1   2    -109.38930169       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230332       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230279        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307584        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307563        -1181.426    -0.333
   1   2p1/2 -1/2   1   6      -3.99540108        -6005.744     0.333
   1   2p3/2  1/2  -2   2      -3.96307542         1181.387     0.333
   1   2p1/2  1/2   1   2      -3.99540129         6005.782    -0.333
   1   2p3/2  3/2  -2   2      -3.96307521         3544.220     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    -355.62506790     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506772      1761355.322     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584215      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583923       154129.728     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867355       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867276        -8615.507    -0.333
   2   2p1/2 -1/2   1   5     -31.69167142       -45067.941     0.332
   2   2p3/2  1/2  -2   6     -31.26867197         8615.426     0.333
   2   2p1/2  1/2   1   2     -31.69167220        45068.019    -0.332
   2   2p3/2  3/2  -2   2     -31.26867118        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275324       -21224.905    -1.000
   2   3s1/2  1/2  -1   3      -3.37274491        21224.902     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060746        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060472         -989.216    -0.333
   2   3p1/2 -1/2   1   5      -1.68871581        -5188.434     0.333
   2   3p3/2  1/2  -2   3      -1.64060198          988.932     0.333
   2   3p1/2  1/2   1   3      -1.68871855         5188.719    -0.333
   2   3p3/2  3/2  -2   3      -1.64059925         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353130     -2023733.327    -0.991
   3   1s1/2  1/2  -1   1    -392.03353108      2023733.331     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894230      -180157.877    -0.998
   3   2s1/2  1/2  -1   2     -42.98891613       180158.020     0.998
                                                      0.144    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299821       -30276.079    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299133       -10092.366    -0.333
   3   2p1/2 -1/2   1   5     -36.11327660       -53013.143     0.332
   3   2p3/2  1/2  -2   3     -35.59298445        10091.695     0.333
   3   2p1/2  1/2   1   2     -36.11328334        53013.789    -0.332
   3   2p3/2  3/2  -2   2     -35.59297758        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550363       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543556        25390.255     1.000
                                                     -0.045     0.000

   3   3p3/2 -3/2  -2  14      -2.01780592        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778369        -1201.025    -0.332
   3   3p1/2 -1/2   1   5      -2.07920232        -6321.952     0.332
   3   3p3/2  1/2  -2   3      -2.01776148         1198.831     0.334
   3   3p1/2  1/2   1   3      -2.07922459         6324.156    -0.334
   3   3p3/2  3/2  -2   3      -2.01773928         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000020

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576882     -2312159.707    -0.990
   4   1s1/2  1/2  -1   1    -430.20576832      2312159.715     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106859      -209109.041    -0.998
   4   2s1/2  1/2  -1   2     -48.05101880       209109.317     0.998
                                                      0.276    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569689       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568385       -11729.455    -0.333
   4   2p1/2 -1/2   1   5     -40.73926395       -61882.535     0.332
   4   2p3/2  1/2  -2   3     -40.10567082        11728.241     0.333
   4   2p1/2  1/2   1   2     -40.73927669        61883.701    -0.332
   4   2p3/2  3/2  -2   2     -40.10565779        35186.568     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056054       -29940.884    -1.000
   4   3s1/2  1/2  -1   3      -4.49044334        29940.767     1.000
                                                     -0.117     0.000

   4   3p3/2 -3/2  -2  14      -2.38350585        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346780        -1430.020    -0.332
   4   3p1/2 -1/2   1   5      -2.46014355        -7560.954     0.332
   4   3p3/2  1/2  -2   3      -2.38342979         1426.435     0.335
   4   3p1/2  1/2   1   3      -2.46018173         7564.565    -0.334
   4   3p3/2  3/2  -2   3      -2.38339181         4284.658     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873684      -345274.867    -0.997
   5   1s1/2  1/2  -1   1    -109.40873691       345274.868     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666590       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666590        23349.224     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758329        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758328        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993405        -6010.055     0.333
   5   2p3/2  1/2  -2   6      -3.97758327         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993406         6010.057    -0.333
   5   2p3/2  3/2  -2   1      -3.97758326         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568751     -1761353.917    -0.992
   6   1s1/2  1/2  -1   1    -355.64568730      1761353.918     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819036      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818796       154128.843     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084097       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084030        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71382999       -45067.133     0.332
   6   2p3/2  1/2  -2   6     -31.29083964         8615.281     0.333
   6   2p1/2  1/2   1   2     -31.71383064        45067.199    -0.332
   6   2p3/2  3/2  -2   2     -31.29083898        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989546       -21253.740    -1.000
   6   3s1/2  1/2  -1   3      -3.38988809        21253.741     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625269        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625020         -991.420    -0.333
   6   3p1/2 -1/2   1   5      -1.70449709        -5199.781     0.333
   6   3p3/2  1/2  -2   3      -1.65624770          991.161     0.333
   6   3p1/2  1/2   1   3      -1.70449958         5200.039    -0.333
   6   3p3/2  3/2  -2   3      -1.65624521         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315074     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05315059      2023733.558     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00904988      -180158.060    -0.998
   7   2s1/2  1/2  -1   2     -43.00905331       180158.040     0.998
                                                     -0.020     0.000

   7   2p3/2 -3/2  -2   9     -35.61304550       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304638       -10091.952    -0.333
   7   2p1/2 -1/2   1   5     -36.13333688       -53013.306     0.332
   7   2p3/2  1/2  -2   6     -35.61304726        10092.037     0.333
   7   2p1/2  1/2   1   2     -36.13333602        53013.223    -0.332
   7   2p3/2  3/2  -2   2     -35.61304813        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215047       -25412.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95215915        25412.112     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341131        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341410        -1201.560    -0.333
   7   3p1/2 -1/2   1   5      -2.09496678        -6332.233     0.333
   7   3p3/2  1/2  -2   3      -2.03341689         1201.836     0.333
   7   3p1/2  1/2   1   3      -2.09496398         6331.956    -0.333
   7   3p3/2  3/2  -2   3      -2.03341968         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850527     -2312161.982    -0.990
   8   1s1/2  1/2  -1   1    -430.21850589      2312161.960     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296283      -209110.608    -0.998
   8   2s1/2  1/2  -1   3     -48.06310049       209109.841     0.998
                                                     -0.767     0.000

   8   2p3/2 -3/2  -2   9     -40.11766383       -35186.870    -0.998
   8   2p3/2 -1/2  -2   3     -40.11769977       -11727.262    -0.333
   8   2p1/2 -1/2   1   5     -40.75133375       -61885.184     0.332
   8   2p3/2  1/2  -2   3     -40.11773570        11730.608     0.332
   8   2p1/2  1/2   1   3     -40.75129861        61881.969    -0.331
   8   2p3/2  3/2  -2   2     -40.11777164        35186.740     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50095901       -29952.136    -1.000
   8   3s1/2  1/2  -1   3      -4.50128173        29952.472     1.000
                                                      0.335    -0.000

   8   3p3/2 -3/2  -2  14      -2.39332711        -4287.690    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343134        -1424.345    -0.337
   8   3p1/2 -1/2   1   5      -2.47031716        -7572.864     0.337
   8   3p3/2  1/2  -2   3      -2.39353586         1434.199     0.330
   8   3p1/2  1/2   1   3      -2.47021216         7562.935    -0.329
   8   3p3/2  3/2  -2   3      -2.39364067         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.452
                                      (S)            -0.454
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000031


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211410
                  INT       -0.0321211410     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000030223
                  INT       -0.0000030223     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000657
                  INT        0.0000000657     RAT   0.9999999989
 IT   2  charge   DNS       -0.0280261214
                  INT       -0.0280261214     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000068771
                  INT       -0.0000068771     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019410
                  INT       -0.0000019410     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037891
                  INT       -0.0032037891     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000625779
                  INT       -0.0000625779     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012461
                  INT        0.0000012461     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032616
                  INT        0.0133032616     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000728025
                  INT       -0.0000728025     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000517
                  INT        0.0000000517     RAT   0.9999999998
 IT   5  charge   DNS       -0.0326983905
                  INT       -0.0326983905     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000030985
                  INT       -0.0000030985     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000218
                  INT       -0.0000000218     RAT   1.0000000008
 IT   6  charge   DNS       -0.0482350022
                  INT       -0.0482350022     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000162505
                  INT       -0.0000162505     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003382
                  INT        0.0000003382     RAT   1.0000000001
 IT   7  charge   DNS       -0.0396105218
                  INT       -0.0396105218     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000007311
                  INT       -0.0000007311     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011049
                  INT       -0.0000011049     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178437
                  INT       -0.0221178437     RAT   1.0000000000
 IT   8  spin     DNS        0.0001147235
                  INT        0.0001147235     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000058188
                  INT       -0.0000058188     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999260
 <SCF>:     TOTDOSEF    31.3324780851  TOTDOSEFX   31.3324780851

 <CHRDNS>:  TOTNOS       8.9999999260  DQ          -0.0000000740
 <CHRDNS>:  TOTDOS      31.3324780851  TOTDOSX     31.3324780851


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000007 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873699


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614236 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0112  -0.0002   0.00055 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0116  -0.0002   0.00055 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0064  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0066  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.17
  p    2.4968   0.7718   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0038  -0.0017  -0.00037  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0036  -0.0018  -0.00037  0.00001    -0.13 v+c    0.04
 E_band         3.49914876 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00017  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0074   0.0002  -0.00022 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0001  -0.00023 -0.00001    -0.00 v+c   -0.01
 E_band         2.80905231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.26 s     -0.45
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0066   0.0044   0.00162 -0.00006    -0.04 cor   -0.45
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0067   0.0045   0.00161 -0.00006     0.22 v+c   -0.23
 E_band         3.45958671 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608260 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679496735181     
 <SCF>:   QEL    21.898325828375974     
 <SCF>:   QEL    22.991718817104424     
 <SCF>:   QEL    24.070927815632032     
 <SCF>:   QEL    13.009001488038500     
 <SCF>:   QEL    21.932543209255449     
 <SCF>:   QEL    23.023728512432616     
 <SCF>:   QEL    24.104155911818978     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10416   0.10416   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  6.3562D-06     B =  3.8059D-06
     rms-error for type  2:  V =  4.6662D-06     B =  5.4073D-06
     rms-error for type  3:  V =  1.6270D-06     B =  1.5151D-05
     rms-error for type  4:  V =  4.5119D-06     B =  6.5919D-06
     rms-error for type  5:  V =  1.1932D-05     B =  2.5090D-06
     rms-error for type  6:  V =  1.2034D-05     B =  1.4995D-05
     rms-error for type  7:  V =  7.6343D-06     B =  1.2910D-05
     rms-error for type  8:  V =  3.5813D-05     B =  1.6892D-05
     iter. 121     average:  V =  3.5813D-05     B =  1.6892D-05

     execution time for last iteration        11.929 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 121 ERR 0.358E-04 0.169E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389302     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033531     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645687     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713830
          Ti     6  22   2  p  3/2     -31.290840     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053151     2     2    core     -
          V      7  23   2  s  1/2     -43.009052     2     4    core     -
          V      7  23   2  p  1/2     -36.133336
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033416     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751316
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930201      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38930155       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230326       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230273        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307578        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307557        -1181.426    -0.333
   1   2p1/2 -1/2   1   6      -3.99540103        -6005.744     0.333
   1   2p3/2  1/2  -2   2      -3.96307536         1181.387     0.333
   1   2p1/2  1/2   1   2      -3.99540123         6005.782    -0.333
   1   2p3/2  3/2  -2   2      -3.96307515         3544.220     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    -355.62506794     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506775      1761355.322     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584211      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583916       154129.728     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867351       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867271        -8615.507    -0.333
   2   2p1/2 -1/2   1   5     -31.69167137       -45067.941     0.332
   2   2p3/2  1/2  -2   6     -31.26867191         8615.425     0.333
   2   2p1/2  1/2   1   2     -31.69167215        45068.020    -0.332
   2   2p3/2  3/2  -2   2     -31.26867111        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275327       -21224.905    -1.000
   2   3s1/2  1/2  -1   3      -3.37274484        21224.902     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060749        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060472         -989.218    -0.333
   2   3p1/2 -1/2   1   5      -1.68871578        -5188.433     0.333
   2   3p3/2  1/2  -2   3      -1.64060195          988.931     0.333
   2   3p1/2  1/2   1   3      -1.68871855         5188.721    -0.333
   2   3p3/2  3/2  -2   3      -1.64059918         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353156     -2023733.327    -0.991
   3   1s1/2  1/2  -1   1    -392.03353134      2023733.331     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894235      -180157.877    -0.998
   3   2s1/2  1/2  -1   2     -42.98891624       180158.020     0.998
                                                      0.143    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299828       -30276.079    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299142       -10092.365    -0.333
   3   2p1/2 -1/2   1   5     -36.11327671       -53013.144     0.332
   3   2p3/2  1/2  -2   3     -35.59298456        10091.696     0.333
   3   2p1/2  1/2   1   2     -36.11328343        53013.788    -0.332
   3   2p3/2  3/2  -2   2     -35.59297770        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550357       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543567        25390.255     1.000
                                                     -0.044     0.000

   3   3p3/2 -3/2  -2  14      -2.01780586        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778369        -1201.023    -0.332
   3   3p1/2 -1/2   1   5      -2.07920237        -6321.954     0.332
   3   3p3/2  1/2  -2   3      -2.01776153         1198.834     0.334
   3   3p1/2  1/2   1   3      -2.07922459         6324.153    -0.334
   3   3p3/2  3/2  -2   3      -2.01773939         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000020

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576905     -2312159.707    -0.990
   4   1s1/2  1/2  -1   1    -430.20576855      2312159.716     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106872      -209109.041    -0.998
   4   2s1/2  1/2  -1   2     -48.05101883       209109.317     0.998
                                                      0.276    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569702       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568396       -11729.456    -0.333
   4   2p1/2 -1/2   1   5     -40.73926403       -61882.534     0.332
   4   2p3/2  1/2  -2   3     -40.10567090        11728.240     0.333
   4   2p1/2  1/2   1   2     -40.73927680        61883.702    -0.332
   4   2p3/2  3/2  -2   2     -40.10565784        35186.568     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056071       -29940.884    -1.000
   4   3s1/2  1/2  -1   3      -4.49044328        29940.767     1.000
                                                     -0.117     0.000

   4   3p3/2 -3/2  -2  14      -2.38350602        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346789        -1430.023    -0.332
   4   3p1/2 -1/2   1   5      -2.46014357        -7560.950     0.332
   4   3p3/2  1/2  -2   3      -2.38342980         1426.432     0.335
   4   3p1/2  1/2   1   3      -2.46018182         7564.568    -0.334
   4   3p3/2  3/2  -2   3      -2.38339175         4284.658     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873674      -345274.867    -0.997
   5   1s1/2  1/2  -1   1    -109.40873680       345274.867     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666589       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666588        23349.224     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758328        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758327        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993404        -6010.055     0.333
   5   2p3/2  1/2  -2   6      -3.97758326         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993404         6010.057    -0.333
   5   2p3/2  3/2  -2   1      -3.97758325         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568729     -1761353.917    -0.992
   6   1s1/2  1/2  -1   1    -355.64568708      1761353.918     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819025      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818789       154128.843     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084085       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084020        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71382989       -45067.134     0.332
   6   2p3/2  1/2  -2   6     -31.29083955         8615.281     0.333
   6   2p1/2  1/2   1   2     -31.71383053        45067.198    -0.332
   6   2p3/2  3/2  -2   2     -31.29083890        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989543       -21253.740    -1.000
   6   3s1/2  1/2  -1   3      -3.38988819        21253.741     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625266        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625021         -991.417    -0.333
   6   3p1/2 -1/2   1   5      -1.70449714        -5199.783     0.333
   6   3p3/2  1/2  -2   3      -1.65624776          991.163     0.333
   6   3p1/2  1/2   1   3      -1.70449959         5200.037    -0.333
   6   3p3/2  3/2  -2   3      -1.65624531         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315058     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05315043      2023733.558     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00904976      -180158.060    -0.998
   7   2s1/2  1/2  -1   2     -43.00905326       180158.040     0.998
                                                     -0.020     0.000

   7   2p3/2 -3/2  -2   9     -35.61304538       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304628       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13333680       -53013.306     0.332
   7   2p3/2  1/2  -2   6     -35.61304717        10092.038     0.333
   7   2p1/2  1/2   1   2     -36.13333592        53013.222    -0.332
   7   2p3/2  3/2  -2   2     -35.61304807        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215041       -25412.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95215927        25412.112     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341126        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341410        -1201.558    -0.333
   7   3p1/2 -1/2   1   5      -2.09496684        -6332.236     0.333
   7   3p3/2  1/2  -2   3      -2.03341695         1201.839     0.333
   7   3p1/2  1/2   1   3      -2.09496398         6331.953    -0.333
   7   3p3/2  3/2  -2   3      -2.03341979         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850553     -2312161.982    -0.990
   8   1s1/2  1/2  -1   1    -430.21850615      2312161.960     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296299      -209110.608    -0.998
   8   2s1/2  1/2  -1   3     -48.06310044       209109.842     0.998
                                                     -0.766     0.000

   8   2p3/2 -3/2  -2   9     -40.11766399       -35186.870    -0.998
   8   2p3/2 -1/2  -2   3     -40.11769987       -11727.265    -0.333
   8   2p1/2 -1/2   1   5     -40.75133380       -61885.181     0.332
   8   2p3/2  1/2  -2   3     -40.11773575        11730.606     0.332
   8   2p1/2  1/2   1   3     -40.75129871        61881.971    -0.331
   8   2p3/2  3/2  -2   2     -40.11777164        35186.740     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50095914       -29952.137    -1.000
   8   3s1/2  1/2  -1   3      -4.50128140        29952.472     1.000
                                                      0.335    -0.000

   8   3p3/2 -3/2  -2  14      -2.39332723        -4287.691    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343132        -1424.352    -0.337
   8   3p1/2 -1/2   1   5      -2.47031698        -7572.857     0.337
   8   3p3/2  1/2  -2   3      -2.39353569         1434.192     0.330
   8   3p1/2  1/2   1   3      -2.47021213         7562.942    -0.329
   8   3p3/2  3/2  -2   3      -2.39364034         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.451
                                      (S)            -0.453
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000031


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211399
                  INT       -0.0321211399     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000030191
                  INT       -0.0000030191     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000657
                  INT        0.0000000657     RAT   1.0000000004
 IT   2  charge   DNS       -0.0280261009
                  INT       -0.0280261009     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000068650
                  INT       -0.0000068650     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019375
                  INT       -0.0000019375     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037388
                  INT       -0.0032037388     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000624900
                  INT       -0.0000624900     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012448
                  INT        0.0000012448     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033099
                  INT        0.0133033099     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000727722
                  INT       -0.0000727722     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000504
                  INT        0.0000000504     RAT   0.9999999988
 IT   5  charge   DNS       -0.0326983884
                  INT       -0.0326983884     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000030940
                  INT       -0.0000030940     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000216
                  INT       -0.0000000216     RAT   0.9999999978
 IT   6  charge   DNS       -0.0482349877
                  INT       -0.0482349877     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000162185
                  INT       -0.0000162185     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003382
                  INT        0.0000003382     RAT   1.0000000001
 IT   7  charge   DNS       -0.0396105152
                  INT       -0.0396105152     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000006772
                  INT       -0.0000006772     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011061
                  INT       -0.0000011061     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179494
                  INT       -0.0221179494     RAT   1.0000000000
 IT   8  spin     DNS        0.0001146014
                  INT        0.0001146014     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000058124
                  INT       -0.0000058124     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999930
 <SCF>:     TOTDOSEF    31.3324734963  TOTDOSEFX   31.3324734963

 <CHRDNS>:  TOTNOS       8.9999999930  DQ          -0.0000000070
 <CHRDNS>:  TOTDOS      31.3324734963  TOTDOSX     31.3324734963


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000001 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873699


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0112  -0.0002   0.00055 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0116  -0.0002   0.00054 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0064  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0066  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.17
  p    2.4968   0.7718   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1888   4.5998    0.0038  -0.0017  -0.00037  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0036  -0.0018  -0.00037  0.00001    -0.13 v+c    0.04
 E_band         3.49914955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00017  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0074   0.0002  -0.00022 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0001  -0.00023 -0.00001    -0.00 v+c   -0.01
 E_band         2.80905266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.26 s     -0.45
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0066   0.0044   0.00161 -0.00006    -0.04 cor   -0.45
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0067   0.0045   0.00161 -0.00006     0.22 v+c   -0.23
 E_band         3.45958450 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608262 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679402131464     
 <SCF>:   QEL    21.898325947474223     
 <SCF>:   QEL    22.991719457391113     
 <SCF>:   QEL    24.070929197713596     
 <SCF>:   QEL    13.009001602047118     
 <SCF>:   QEL    21.932543857999516     
 <SCF>:   QEL    23.023729178611831     
 <SCF>:   QEL    24.104151934384642     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.9217D-06     B =  3.6972D-06
     rms-error for type  2:  V =  8.0101D-06     B =  5.1760D-06
     rms-error for type  3:  V =  2.9501D-06     B =  1.4893D-05
     rms-error for type  4:  V =  7.3586D-06     B =  6.4785D-06
     rms-error for type  5:  V =  5.7584D-06     B =  2.4497D-06
     rms-error for type  6:  V =  2.0778D-06     B =  1.4604D-05
     rms-error for type  7:  V =  6.3215D-06     B =  1.2704D-05
     rms-error for type  8:  V =  9.3643D-06     B =  1.6858D-05
     iter. 122     average:  V =  9.3643D-06     B =  1.6858D-05

     execution time for last iteration        12.000 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 122 ERR 0.936E-05 0.169E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389302     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033532     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645687     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713830
          Ti     6  22   2  p  3/2     -31.290840     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053150     2     2    core     -
          V      7  23   2  s  1/2     -43.009051     2     4    core     -
          V      7  23   2  p  1/2     -36.133336
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930193      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38930147       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230323       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230271        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307576        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307555        -1181.426    -0.333
   1   2p1/2 -1/2   1   6      -3.99540100        -6005.744     0.333
   1   2p3/2  1/2  -2   2      -3.96307534         1181.387     0.333
   1   2p1/2  1/2   1   2      -3.99540121         6005.782    -0.333
   1   2p3/2  3/2  -2   2      -3.96307513         3544.220     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    -355.62506797     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506779      1761355.322     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584209      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583912       154129.728     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867349       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867269        -8615.507    -0.333
   2   2p1/2 -1/2   1   5     -31.69167134       -45067.941     0.332
   2   2p3/2  1/2  -2   6     -31.26867188         8615.425     0.333
   2   2p1/2  1/2   1   2     -31.69167213        45068.020    -0.332
   2   2p3/2  3/2  -2   2     -31.26867108        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275329       -21224.905    -1.000
   2   3s1/2  1/2  -1   3      -3.37274480        21224.902     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060751        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060473         -989.219    -0.333
   2   3p1/2 -1/2   1   5      -1.68871577        -5188.431     0.333
   2   3p3/2  1/2  -2   3      -1.64060194          988.929     0.333
   2   3p1/2  1/2   1   3      -1.68871856         5188.722    -0.333
   2   3p3/2  3/2  -2   3      -1.64059915         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353170     -2023733.327    -0.991
   3   1s1/2  1/2  -1   1    -392.03353149      2023733.331     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894235      -180157.877    -0.998
   3   2s1/2  1/2  -1   2     -42.98891628       180158.020     0.998
                                                      0.143    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299830       -30276.079    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299145       -10092.364    -0.333
   3   2p1/2 -1/2   1   5     -36.11327675       -53013.144     0.332
   3   2p3/2  1/2  -2   3     -35.59298460        10091.696     0.333
   3   2p1/2  1/2   1   2     -36.11328346        53013.788    -0.332
   3   2p3/2  3/2  -2   2     -35.59297775        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550351       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543572        25390.255     1.000
                                                     -0.044     0.000

   3   3p3/2 -3/2  -2  14      -2.01780580        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778366        -1201.021    -0.332
   3   3p1/2 -1/2   1   5      -2.07920239        -6321.956     0.332
   3   3p3/2  1/2  -2   3      -2.01776155         1198.836     0.334
   3   3p1/2  1/2   1   3      -2.07922457         6324.151    -0.334
   3   3p3/2  3/2  -2   3      -2.01773944         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000020

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576911     -2312159.707    -0.990
   4   1s1/2  1/2  -1   1    -430.20576862      2312159.716     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106872      -209109.041    -0.998
   4   2s1/2  1/2  -1   2     -48.05101876       209109.317     0.998
                                                      0.277    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569702       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568394       -11729.457    -0.333
   4   2p1/2 -1/2   1   5     -40.73926399       -61882.533     0.332
   4   2p3/2  1/2  -2   3     -40.10567086        11728.239     0.333
   4   2p1/2  1/2   1   2     -40.73927678        61883.703    -0.332
   4   2p3/2  3/2  -2   2     -40.10565778        35186.568     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056076       -29940.884    -1.000
   4   3s1/2  1/2  -1   3      -4.49044316        29940.767     1.000
                                                     -0.117     0.000

   4   3p3/2 -3/2  -2  14      -2.38350607        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346789        -1430.026    -0.332
   4   3p1/2 -1/2   1   5      -2.46014351        -7560.948     0.332
   4   3p3/2  1/2  -2   3      -2.38342974         1426.429     0.335
   4   3p1/2  1/2   1   3      -2.46018182         7564.571    -0.334
   4   3p3/2  3/2  -2   3      -2.38339164         4284.658     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873664      -345274.867    -0.997
   5   1s1/2  1/2  -1   1    -109.40873671       345274.867     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666586       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666586        23349.224     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758325        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758325        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993401        -6010.055     0.333
   5   2p3/2  1/2  -2   6      -3.97758324         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993402         6010.057    -0.333
   5   2p3/2  3/2  -2   1      -3.97758323         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568708     -1761353.917    -0.992
   6   1s1/2  1/2  -1   1    -355.64568687      1761353.918     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819013      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818780       154128.842     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084071       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084007        -8615.347    -0.333
   6   2p1/2 -1/2   1   5     -31.71382978       -45067.134     0.332
   6   2p3/2  1/2  -2   6     -31.29083943         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71383041        45067.198    -0.332
   6   2p3/2  3/2  -2   2     -31.29083879        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989536       -21253.740    -1.000
   6   3s1/2  1/2  -1   3      -3.38988821        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625260        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625017         -991.416    -0.333
   6   3p1/2 -1/2   1   5      -1.70449713        -5199.785     0.333
   6   3p3/2  1/2  -2   3      -1.65624775          991.165     0.333
   6   3p1/2  1/2   1   3      -1.70449955         5200.035    -0.333
   6   3p3/2  3/2  -2   3      -1.65624533         2973.871     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:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315042     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05315026      2023733.558     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00904962      -180158.060    -0.998
   7   2s1/2  1/2  -1   2     -43.00905318       180158.039     0.998
                                                     -0.020     0.000

   7   2p3/2 -3/2  -2   9     -35.61304524       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304615       -10091.950    -0.333
   7   2p1/2 -1/2   1   5     -36.13333668       -53013.307     0.332
   7   2p3/2  1/2  -2   6     -35.61304706        10092.039     0.333
   7   2p1/2  1/2   1   2     -36.13333579        53013.222    -0.332
   7   2p3/2  3/2  -2   2     -35.61304797        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215032       -25412.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95215931        25412.112     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341117        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341405        -1201.556    -0.333
   7   3p1/2 -1/2   1   5      -2.09496683        -6332.238     0.333
   7   3p3/2  1/2  -2   3      -2.03341694         1201.841     0.333
   7   3p1/2  1/2   1   3      -2.09496393         6331.951    -0.333
   7   3p3/2  3/2  -2   3      -2.03341983         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850599     -2312161.983    -0.990
   8   1s1/2  1/2  -1   1    -430.21850661      2312161.960     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296338      -209110.608    -0.998
   8   2s1/2  1/2  -1   3     -48.06310069       209109.843     0.998
                                                     -0.765     0.000

   8   2p3/2 -3/2  -2   9     -40.11766438       -35186.870    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770022       -11727.266    -0.333
   8   2p1/2 -1/2   1   5     -40.75133412       -61885.180     0.332
   8   2p3/2  1/2  -2   3     -40.11773607        11730.604     0.332
   8   2p1/2  1/2   1   3     -40.75129907        61881.973    -0.331
   8   2p3/2  3/2  -2   2     -40.11777192        35186.740     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50095947       -29952.138    -1.000
   8   3s1/2  1/2  -1   3      -4.50128138        29952.472     1.000
                                                      0.334    -0.000

   8   3p3/2 -3/2  -2  14      -2.39332754        -4287.691    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343152        -1424.358    -0.337
   8   3p1/2 -1/2   1   5      -2.47031707        -7572.852     0.337
   8   3p3/2  1/2  -2   3      -2.39353578         1434.187     0.330
   8   3p1/2  1/2   1   3      -2.47021233         7562.948    -0.329
   8   3p3/2  3/2  -2   3      -2.39364032         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.451
                                      (S)            -0.453
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000031


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211414
                  INT       -0.0321211414     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000030167
                  INT       -0.0000030167     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000657
                  INT        0.0000000657     RAT   1.0000000002
 IT   2  charge   DNS       -0.0280261064
                  INT       -0.0280261064     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000068561
                  INT       -0.0000068561     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019349
                  INT       -0.0000019349     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037773
                  INT       -0.0032037773     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000624252
                  INT       -0.0000624252     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012438
                  INT        0.0000012438     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032637
                  INT        0.0133032637     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000727494
                  INT       -0.0000727494     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000494
                  INT        0.0000000494     RAT   1.0000000010
 IT   5  charge   DNS       -0.0326983904
                  INT       -0.0326983904     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000030907
                  INT       -0.0000030907     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000214
                  INT       -0.0000000214     RAT   1.0000000045
 IT   6  charge   DNS       -0.0482349971
                  INT       -0.0482349971     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000161950
                  INT       -0.0000161950     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003382
                  INT        0.0000003382     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105237
                  INT       -0.0396105237     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000006374
                  INT       -0.0000006374     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011069
                  INT       -0.0000011069     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178613
                  INT       -0.0221178613     RAT   1.0000000000
 IT   8  spin     DNS        0.0001145114
                  INT        0.0001145114     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000058076
                  INT       -0.0000058076     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002200
 <SCF>:     TOTDOSEF    31.3324757333  TOTDOSEFX   31.3324757333

 <CHRDNS>:  TOTNOS       9.0000002200  DQ           0.0000002200
 <CHRDNS>:  TOTDOS      31.3324757333  TOTDOSX     31.3324757333


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000022 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873699


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0112  -0.0002   0.00054 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0116  -0.0002   0.00054 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0064  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0066  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.17
  p    2.4968   0.7718   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0038  -0.0017  -0.00037  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0036  -0.0018  -0.00037  0.00001    -0.13 v+c    0.04
 E_band         3.49914879 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00018  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0074   0.0002  -0.00022 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0002  -0.00023 -0.00001     0.00 v+c   -0.01
 E_band         2.80905232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.26 s     -0.45
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0066   0.0044   0.00161 -0.00006    -0.04 cor   -0.45
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0067   0.0045   0.00161 -0.00006     0.22 v+c   -0.23
 E_band         3.45958643 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608259 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679351267012     
 <SCF>:   QEL    21.898325799540288     
 <SCF>:   QEL    22.991718873202444     
 <SCF>:   QEL    24.070927918680407     
 <SCF>:   QEL    13.009001562988656     
 <SCF>:   QEL    21.932543555810408     
 <SCF>:   QEL    23.023728580103025     
 <SCF>:   QEL    24.104155323536904     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10416   0.10416  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.0370D-06     B =  3.6189D-06
     rms-error for type  2:  V =  4.3914D-06     B =  5.0100D-06
     rms-error for type  3:  V =  1.7762D-06     B =  1.4707D-05
     rms-error for type  4:  V =  3.1273D-06     B =  6.3957D-06
     rms-error for type  5:  V =  1.0654D-05     B =  2.4072D-06
     rms-error for type  6:  V =  7.7088D-06     B =  1.4323D-05
     rms-error for type  7:  V =  6.9225D-06     B =  1.2554D-05
     rms-error for type  8:  V =  2.7446D-05     B =  1.6831D-05
     iter. 123     average:  V =  2.7446D-05     B =  1.6831D-05

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 123 ERR 0.274E-04 0.168E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389302     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135841     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033532     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408737     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645687     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713830
          Ti     6  22   2  p  3/2     -31.290840     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053150     2     2    core     -
          V      7  23   2  s  1/2     -43.009051     2     4    core     -
          V      7  23   2  p  1/2     -36.133336
          V      7  23   2  p  3/2     -35.613047     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033416     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218506     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751317
          Cr     8  24   2  p  3/2     -40.117718     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501120     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470264
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930186      -345271.882    -0.997
   1   1s1/2  1/2  -1   2    -109.38930141       345271.883     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230321       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230268        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307574        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307553        -1181.426    -0.333
   1   2p1/2 -1/2   1   6      -3.99540098        -6005.744     0.333
   1   2p3/2  1/2  -2   2      -3.96307532         1181.387     0.333
   1   2p1/2  1/2   1   2      -3.99540119         6005.782    -0.333
   1   2p3/2  3/2  -2   2      -3.96307511         3544.220     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    -355.62506800     -1761355.322    -0.992
   2   1s1/2  1/2  -1   1    -355.62506782      1761355.322     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584207      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583909       154129.728     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867348       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867267        -8615.508    -0.333
   2   2p1/2 -1/2   1   5     -31.69167132       -45067.940     0.332
   2   2p3/2  1/2  -2   6     -31.26867186         8615.425     0.333
   2   2p1/2  1/2   1   2     -31.69167211        45068.020    -0.332
   2   2p3/2  3/2  -2   2     -31.26867105        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275331       -21224.905    -1.000
   2   3s1/2  1/2  -1   3      -3.37274478        21224.902     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060753        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060473         -989.220    -0.333
   2   3p1/2 -1/2   1   5      -1.68871576        -5188.431     0.333
   2   3p3/2  1/2  -2   3      -1.64060193          988.929     0.333
   2   3p1/2  1/2   1   3      -1.68871856         5188.723    -0.333
   2   3p3/2  3/2  -2   3      -1.64059912         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353182     -2023733.327    -0.991
   3   1s1/2  1/2  -1   1    -392.03353160      2023733.331     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894236      -180157.878    -0.998
   3   2s1/2  1/2  -1   2     -42.98891633       180158.020     0.998
                                                      0.143    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299832       -30276.079    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299148       -10092.364    -0.333
   3   2p1/2 -1/2   1   5     -36.11327679       -53013.145     0.332
   3   2p3/2  1/2  -2   3     -35.59298464        10091.697     0.333
   3   2p1/2  1/2   1   2     -36.11328349        53013.787    -0.332
   3   2p3/2  3/2  -2   2     -35.59297780        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550347       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543577        25390.255     1.000
                                                     -0.044     0.000

   3   3p3/2 -3/2  -2  14      -2.01780576        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778366        -1201.019    -0.332
   3   3p1/2 -1/2   1   5      -2.07920240        -6321.957     0.332
   3   3p3/2  1/2  -2   3      -2.01776156         1198.837     0.334
   3   3p1/2  1/2   1   3      -2.07922456         6324.150    -0.334
   3   3p3/2  3/2  -2   3      -2.01773949         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000020

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576920     -2312159.707    -0.990
   4   1s1/2  1/2  -1   1    -430.20576870      2312159.716     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106876      -209109.041    -0.998
   4   2s1/2  1/2  -1   2     -48.05101874       209109.318     0.998
                                                      0.277    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569705       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568396       -11729.458    -0.333
   4   2p1/2 -1/2   1   5     -40.73926400       -61882.532     0.332
   4   2p3/2  1/2  -2   3     -40.10567087        11728.239     0.333
   4   2p1/2  1/2   1   2     -40.73927680        61883.704    -0.332
   4   2p3/2  3/2  -2   2     -40.10565778        35186.568     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056083       -29940.884    -1.000
   4   3s1/2  1/2  -1   3      -4.49044311        29940.767     1.000
                                                     -0.117     0.000

   4   3p3/2 -3/2  -2  14      -2.38350613        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346791        -1430.028    -0.332
   4   3p1/2 -1/2   1   5      -2.46014349        -7560.946     0.332
   4   3p3/2  1/2  -2   3      -2.38342973         1426.428     0.335
   4   3p1/2  1/2   1   3      -2.46018184         7564.572    -0.334
   4   3p3/2  3/2  -2   3      -2.38339159         4284.658     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873658      -345274.867    -0.997
   5   1s1/2  1/2  -1   1    -109.40873665       345274.867     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666585       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666584        23349.224     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758324        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758323        -1182.261    -0.333
   5   2p1/2 -1/2   1   6      -4.00993400        -6010.055     0.333
   5   2p3/2  1/2  -2   6      -3.97758323         1182.259     0.333
   5   2p1/2  1/2   1   2      -4.00993401         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758322         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568695     -1761353.917    -0.992
   6   1s1/2  1/2  -1   1    -355.64568674      1761353.918     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15819006      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818775       154128.842     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29084064       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29084000        -8615.347    -0.333
   6   2p1/2 -1/2   1   5     -31.71382971       -45067.134     0.332
   6   2p3/2  1/2  -2   6     -31.29083936         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71383033        45067.198    -0.332
   6   2p3/2  3/2  -2   2     -31.29083873        25845.944     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989533       -21253.740    -1.000
   6   3s1/2  1/2  -1   3      -3.38988824        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625256        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65625016         -991.415    -0.333
   6   3p1/2 -1/2   1   5      -1.70449714        -5199.786     0.333
   6   3p3/2  1/2  -2   3      -1.65624776          991.166     0.333
   6   3p1/2  1/2   1   3      -1.70449954         5200.034    -0.333
   6   3p3/2  3/2  -2   3      -1.65624536         2973.871     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:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05315033     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05315017      2023733.558     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00904955      -180158.060    -0.998
   7   2s1/2  1/2  -1   2     -43.00905314       180158.039     0.998
                                                     -0.020     0.000

   7   2p3/2 -3/2  -2   9     -35.61304517       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304609       -10091.950    -0.333
   7   2p1/2 -1/2   1   5     -36.13333663       -53013.307     0.332
   7   2p3/2  1/2  -2   6     -35.61304700        10092.039     0.333
   7   2p1/2  1/2   1   2     -36.13333573        53013.221    -0.332
   7   2p3/2  3/2  -2   2     -35.61304792        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215028       -25412.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95215935        25412.112     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341113        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341404        -1201.554    -0.333
   7   3p1/2 -1/2   1   5      -2.09496685        -6332.239     0.333
   7   3p3/2  1/2  -2   3      -2.03341696         1201.842     0.333
   7   3p1/2  1/2   1   3      -2.09496392         6331.949    -0.333
   7   3p3/2  3/2  -2   3      -2.03341987         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850619     -2312161.983    -0.990
   8   1s1/2  1/2  -1   1    -430.21850681      2312161.961     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296353      -209110.608    -0.998
   8   2s1/2  1/2  -1   3     -48.06310074       209109.843     0.998
                                                     -0.764     0.000

   8   2p3/2 -3/2  -2   9     -40.11766453       -35186.869    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770035       -11727.268    -0.333
   8   2p1/2 -1/2   1   5     -40.75133422       -61885.179     0.332
   8   2p3/2  1/2  -2   3     -40.11773617        11730.603     0.332
   8   2p1/2  1/2   1   3     -40.75129919        61881.974    -0.331
   8   2p3/2  3/2  -2   2     -40.11777199        35186.740     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50095961       -29952.138    -1.000
   8   3s1/2  1/2  -1   3      -4.50128128        29952.472     1.000
                                                      0.334    -0.000

   8   3p3/2 -3/2  -2  14      -2.39332767        -4287.691    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343157        -1424.361    -0.337
   8   3p1/2 -1/2   1   5      -2.47031704        -7572.849     0.337
   8   3p3/2  1/2  -2   3      -2.39353575         1434.183     0.330
   8   3p1/2  1/2   1   3      -2.47021238         7562.952    -0.329
   8   3p3/2  3/2  -2   3      -2.39364021         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.451
                                      (S)            -0.453
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000031


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211401
                  INT       -0.0321211401     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000030150
                  INT       -0.0000030150     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000657
                  INT        0.0000000657     RAT   1.0000000009
 IT   2  charge   DNS       -0.0280261112
                  INT       -0.0280261112     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000068496
                  INT       -0.0000068496     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019330
                  INT       -0.0000019330     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037786
                  INT       -0.0032037786     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000623791
                  INT       -0.0000623791     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012431
                  INT        0.0000012431     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032674
                  INT        0.0133032674     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000727329
                  INT       -0.0000727329     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000487
                  INT        0.0000000487     RAT   1.0000000003
 IT   5  charge   DNS       -0.0326983898
                  INT       -0.0326983898     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000030884
                  INT       -0.0000030884     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000213
                  INT       -0.0000000213     RAT   1.0000000023
 IT   6  charge   DNS       -0.0482349957
                  INT       -0.0482349957     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000161782
                  INT       -0.0000161782     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003382
                  INT        0.0000003382     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105205
                  INT       -0.0396105205     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000006091
                  INT       -0.0000006091     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011075
                  INT       -0.0000011075     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178607
                  INT       -0.0221178607     RAT   1.0000000000
 IT   8  spin     DNS        0.0001144471
                  INT        0.0001144471     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000058041
                  INT       -0.0000058041     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000444
 <SCF>:     TOTDOSEF    31.3324779099  TOTDOSEFX   31.3324779099

 <CHRDNS>:  TOTNOS       9.0000000444  DQ           0.0000000444
 <CHRDNS>:  TOTDOS      31.3324779099  TOTDOSX     31.3324779099


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873698


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0112  -0.0002   0.00054 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0116  -0.0002   0.00054 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0064  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0066  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.17
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0038  -0.0017  -0.00037  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0036  -0.0018  -0.00037  0.00001    -0.13 v+c    0.04
 E_band         3.49914880 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00018  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0074   0.0002  -0.00022 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0002  -0.00023 -0.00001     0.00 v+c   -0.01
 E_band         2.80905235 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.26 s     -0.45
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0066   0.0044   0.00161 -0.00006    -0.04 cor   -0.45
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0067   0.0045   0.00161 -0.00006     0.22 v+c   -0.23
 E_band         3.45958637 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608259 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679315555521     
 <SCF>:   QEL    21.898325805552115     
 <SCF>:   QEL    22.991718870342382     
 <SCF>:   QEL    24.070927946305041     
 <SCF>:   QEL    13.009001587304336     
 <SCF>:   QEL    21.932543600326177     
 <SCF>:   QEL    23.023728646213332     
 <SCF>:   QEL    24.104155189909871     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10416   0.10416   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.7368D-06     B =  3.5639D-06
     rms-error for type  2:  V =  4.1471D-06     B =  4.8934D-06
     rms-error for type  3:  V =  1.7486D-06     B =  1.4575D-05
     rms-error for type  4:  V =  2.7569D-06     B =  6.3371D-06
     rms-error for type  5:  V =  1.0261D-05     B =  2.3774D-06
     rms-error for type  6:  V =  7.1648D-06     B =  1.4125D-05
     rms-error for type  7:  V =  6.1596D-06     B =  1.2448D-05
     rms-error for type  8:  V =  2.5496D-05     B =  1.6812D-05
     iter. 124     average:  V =  2.5496D-05     B =  1.6812D-05

     execution time for last iteration        11.936 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 124 ERR 0.255E-04 0.168E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408736     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290839     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613046     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930092      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38930047       345271.881     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230286       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230234        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307541        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307521        -1181.425    -0.333
   1   2p1/2 -1/2   1   6      -3.99540066        -6005.744     0.333
   1   2p3/2  1/2  -2   2      -3.96307500         1181.388     0.333
   1   2p1/2  1/2   1   2      -3.99540087         6005.781    -0.333
   1   2p3/2  3/2  -2   2      -3.96307480         3544.220     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    -355.62506838     -1761355.323    -0.992
   2   1s1/2  1/2  -1   1    -355.62506822      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584184      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583861       154129.730     0.999
                                                      0.017    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867328       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867241        -8615.511    -0.333
   2   2p1/2 -1/2   1   5     -31.69167101       -45067.938     0.332
   2   2p3/2  1/2  -2   6     -31.26867154         8615.422     0.333
   2   2p1/2  1/2   1   2     -31.69167186        45068.024    -0.332
   2   2p3/2  3/2  -2   2     -31.26867067        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275358       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274432        21224.901     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060783        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060479         -989.232    -0.333
   2   3p1/2 -1/2   1   5      -1.68871557        -5188.418     0.333
   2   3p3/2  1/2  -2   3      -1.64060175          988.916     0.333
   2   3p1/2  1/2   1   3      -1.68871862         5188.735    -0.333
   2   3p3/2  3/2  -2   3      -1.64059871         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353358     -2023733.330    -0.991
   3   1s1/2  1/2  -1   1    -392.03353338      2023733.333     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894250      -180157.881    -0.998
   3   2s1/2  1/2  -1   2     -42.98891699       180158.021     0.998
                                                      0.140    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299866       -30276.080    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299196       -10092.358    -0.333
   3   2p1/2 -1/2   1   5     -36.11327741       -53013.152     0.332
   3   2p3/2  1/2  -2   3     -35.59298525        10091.704     0.333
   3   2p1/2  1/2   1   2     -36.11328398        53013.782    -0.332
   3   2p3/2  3/2  -2   2     -35.59297855        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550287       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543653        25390.256     1.000
                                                     -0.044     0.000

   3   3p3/2 -3/2  -2  14      -2.01780517        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778351        -1200.997    -0.332
   3   3p1/2 -1/2   1   5      -2.07920271        -6321.980     0.332
   3   3p3/2  1/2  -2   3      -2.01776187         1198.859     0.334
   3   3p1/2  1/2   1   3      -2.07922442         6324.128    -0.334
   3   3p3/2  3/2  -2   3      -2.01774024         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577044     -2312159.710    -0.990
   4   1s1/2  1/2  -1   1    -430.20576996      2312159.719     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106932      -209109.039    -0.998
   4   2s1/2  1/2  -1   2     -48.05101848       209109.321     0.998
                                                      0.282    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569761       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568430       -11729.468    -0.333
   4   2p1/2 -1/2   1   5     -40.73926413       -61882.523     0.332
   4   2p3/2  1/2  -2   3     -40.10567100        11728.229     0.333
   4   2p1/2  1/2   1   2     -40.73927715        61883.714    -0.332
   4   2p3/2  3/2  -2   2     -40.10565769        35186.568     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056188       -29940.886    -1.000
   4   3s1/2  1/2  -1   3      -4.49044223        29940.766     1.000
                                                     -0.120     0.000

   4   3p3/2 -3/2  -2  14      -2.38350714        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346830        -1430.057    -0.332
   4   3p1/2 -1/2   1   5      -2.46014326        -7560.917     0.332
   4   3p3/2  1/2  -2   3      -2.38342949         1426.398     0.335
   4   3p1/2  1/2   1   3      -2.46018223         7564.602    -0.334
   4   3p3/2  3/2  -2   3      -2.38339073         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.170
                                      (S)             0.171
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873566      -345274.865    -0.997
   5   1s1/2  1/2  -1   1    -109.40873573       345274.865     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666564       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666565        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758306        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758305        -1182.260    -0.333
   5   2p1/2 -1/2   1   6      -4.00993382        -6010.055     0.333
   5   2p3/2  1/2  -2   2      -3.97758305         1182.260     0.333
   5   2p1/2  1/2   1   2      -4.00993383         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758305         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568497     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568476      1761353.916     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818892      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818696       154128.839     0.999
                                                      0.010    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083941       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083887        -8615.342    -0.333
   6   2p1/2 -1/2   1   5     -31.71382866       -45067.138     0.332
   6   2p3/2  1/2  -2   6     -31.29083832         8615.286     0.333
   6   2p1/2  1/2   1   2     -31.71382920        45067.192    -0.332
   6   2p3/2  3/2  -2   2     -31.29083778        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989477       -21253.739    -1.000
   6   3s1/2  1/2  -1   3      -3.38988871        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625202        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624996         -991.397    -0.333
   6   3p1/2 -1/2   1   5      -1.70449728        -5199.803     0.333
   6   3p3/2  1/2  -2   3      -1.65624790          991.183     0.333
   6   3p1/2  1/2   1   3      -1.70449934         5200.016    -0.333
   6   3p3/2  3/2  -2   3      -1.65624585         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314887     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314873      2023733.557     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904839      -180158.059    -0.998
   7   2s1/2  1/2  -1   2     -43.00905255       180158.036     0.998
                                                     -0.024     0.000

   7   2p3/2 -3/2  -2   9     -35.61304398       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304505       -10091.942    -0.333
   7   2p1/2 -1/2   1   5     -36.13333573       -53013.314     0.332
   7   2p3/2  1/2  -2   6     -35.61304612        10092.046     0.333
   7   2p1/2  1/2   1   2     -36.13333469        53013.214    -0.332
   7   2p3/2  3/2  -2   2     -35.61304719        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214952       -25412.103    -1.000
   7   3s1/2  1/2  -1   3      -3.95216008        25412.112     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341039        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341380        -1201.530    -0.333
   7   3p1/2 -1/2   1   5      -2.09496708        -6332.263     0.333
   7   3p3/2  1/2  -2   3      -2.03341720         1201.866     0.333
   7   3p1/2  1/2   1   3      -2.09496367         6331.925    -0.333
   7   3p3/2  3/2  -2   3      -2.03342060         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850916     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21850978      2312161.963     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296591      -209110.606    -0.998
   8   2s1/2  1/2  -1   3     -48.06310140       209109.851     0.998
                                                     -0.755     0.000

   8   2p3/2 -3/2  -2   9     -40.11766687       -35186.869    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770223       -11727.289    -0.333
   8   2p1/2 -1/2   1   5     -40.75133567       -61885.160     0.332
   8   2p3/2  1/2  -2   3     -40.11773761        11730.582     0.332
   8   2p1/2  1/2   1   3     -40.75130108        61881.995    -0.331
   8   2p3/2  3/2  -2   2     -40.11777298        35186.742     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50096183       -29952.144    -1.000
   8   3s1/2  1/2  -1   3      -4.50127948        29952.473     1.000
                                                      0.330    -0.000

   8   3p3/2 -3/2  -2  14      -2.39332977        -4287.692    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343238        -1424.422    -0.337
   8   3p1/2 -1/2   1   5      -2.47031655        -7572.789     0.337
   8   3p3/2  1/2  -2   3      -2.39353526         1434.121     0.330
   8   3p1/2  1/2   1   3      -2.47021320         7563.015    -0.329
   8   3p3/2  3/2  -2   3      -2.39363842         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.445
                                      (S)            -0.447
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000030


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211376
                  INT       -0.0321211376     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029861
                  INT       -0.0000029861     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000658
                  INT        0.0000000658     RAT   1.0000000002
 IT   2  charge   DNS       -0.0280260762
                  INT       -0.0280260762     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000067419
                  INT       -0.0000067419     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019025
                  INT       -0.0000019025     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037489
                  INT       -0.0032037489     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000616232
                  INT       -0.0000616232     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012318
                  INT        0.0000012318     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032864
                  INT        0.0133032864     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000724568
                  INT       -0.0000724568     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000370
                  INT        0.0000000370     RAT   1.0000000007
 IT   5  charge   DNS       -0.0326983883
                  INT       -0.0326983883     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000030494
                  INT       -0.0000030494     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000197
                  INT       -0.0000000197     RAT   0.9999999990
 IT   6  charge   DNS       -0.0482349785
                  INT       -0.0482349785     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000159028
                  INT       -0.0000159028     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003386
                  INT        0.0000003386     RAT   0.9999999999
 IT   7  charge   DNS       -0.0396105115
                  INT       -0.0396105115     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000001452
                  INT       -0.0000001452     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011168
                  INT       -0.0000011168     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179070
                  INT       -0.0221179070     RAT   1.0000000000
 IT   8  spin     DNS        0.0001133905
                  INT        0.0001133905     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000057476
                  INT       -0.0000057476     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003665
 <SCF>:     TOTDOSEF    31.3324770682  TOTDOSEFX   31.3324770682

 <CHRDNS>:  TOTNOS       9.0000003665  DQ           0.0000003665
 <CHRDNS>:  TOTDOS      31.3324770682  TOTDOSX     31.3324770682


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000037 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873697


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0111  -0.0002   0.00054 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0115  -0.0002   0.00054 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0064  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.17
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1888   4.5998    0.0038  -0.0018  -0.00038  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0037  -0.0018  -0.00038  0.00002    -0.13 v+c    0.04
 E_band         3.49914903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768248 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00018  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561752 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0074   0.0002  -0.00022 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0002  -0.00023 -0.00001     0.00 v+c   -0.01
 E_band         2.80905259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.26 s     -0.45
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0066   0.0044   0.00159 -0.00006    -0.04 cor   -0.45
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0066   0.0044   0.00158 -0.00006     0.21 v+c   -0.23
 E_band         3.45958551 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608266 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678843529189     
 <SCF>:   QEL    21.898326105488447     
 <SCF>:   QEL    22.991719144723294     
 <SCF>:   QEL    24.070928364312444     
 <SCF>:   QEL    13.009002012163707     
 <SCF>:   QEL    21.932544297310940     
 <SCF>:   QEL    23.023729137990866     
 <SCF>:   QEL    24.104153201105746     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.9376D-06     B =  2.6843D-06
     rms-error for type  2:  V =  1.0769D-06     B =  3.0457D-06
     rms-error for type  3:  V =  3.5708D-06     B =  1.2457D-05
     rms-error for type  4:  V =  2.0022D-06     B =  5.4175D-06
     rms-error for type  5:  V =  2.8856D-06     B =  1.9033D-06
     rms-error for type  6:  V =  2.7175D-06     B =  1.0948D-05
     rms-error for type  7:  V =  8.7276D-07     B =  1.0735D-05
     rms-error for type  8:  V =  2.6945D-06     B =  1.6491D-05
     iter. 125     average:  V =  3.9376D-06     B =  1.6491D-05

     execution time for last iteration        11.978 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 125 ERR 0.394E-05 0.165E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408736     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218510     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930084      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38930040       345271.881     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230284       -23338.527    -1.000
   1   2s1/2  1/2  -1   2      -6.75230233        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307539        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307519        -1181.425    -0.333
   1   2p1/2 -1/2   1   6      -3.99540065        -6005.744     0.333
   1   2p3/2  1/2  -2   2      -3.96307499         1181.388     0.333
   1   2p1/2  1/2   1   2      -3.99540085         6005.781    -0.333
   1   2p3/2  3/2  -2   2      -3.96307479         3544.220     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    -355.62506843     -1761355.323    -0.992
   2   1s1/2  1/2  -1   1    -355.62506827      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584182      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583856       154129.730     0.999
                                                      0.017    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867326       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867239        -8615.511    -0.333
   2   2p1/2 -1/2   1   5     -31.69167098       -45067.937     0.332
   2   2p3/2  1/2  -2   6     -31.26867151         8615.421     0.333
   2   2p1/2  1/2   1   2     -31.69167184        45068.024    -0.332
   2   2p3/2  3/2  -2   2     -31.26867064        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275361       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274426        21224.901     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060786        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060479         -989.234    -0.333
   2   3p1/2 -1/2   1   5      -1.68871555        -5188.416     0.333
   2   3p3/2  1/2  -2   3      -1.64060172          988.915     0.333
   2   3p1/2  1/2   1   3      -1.68871862         5188.736    -0.333
   2   3p3/2  3/2  -2   3      -1.64059865         2967.222     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   6    -392.03353372     -2023733.330    -0.991
   3   1s1/2  1/2  -1   1    -392.03353352      2023733.333     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894248      -180157.881    -0.998
   3   2s1/2  1/2  -1   2     -42.98891704       180158.021     0.998
                                                      0.140    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299865       -30276.080    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299197       -10092.357    -0.333
   3   2p1/2 -1/2   1   5     -36.11327745       -53013.153     0.332
   3   2p3/2  1/2  -2   3     -35.59298529        10091.705     0.333
   3   2p1/2  1/2   1   2     -36.11328399        53013.781    -0.332
   3   2p3/2  3/2  -2   2     -35.59297860        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550275       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543662        25390.256     1.000
                                                     -0.043     0.000

   3   3p3/2 -3/2  -2  14      -2.01780506        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778347        -1200.994    -0.332
   3   3p1/2 -1/2   1   5      -2.07920273        -6321.983     0.332
   3   3p3/2  1/2  -2   3      -2.01776189         1198.862     0.334
   3   3p1/2  1/2   1   3      -2.07922437         6324.125    -0.334
   3   3p3/2  3/2  -2   3      -2.01774033         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577055     -2312159.710    -0.990
   4   1s1/2  1/2  -1   1    -430.20577006      2312159.719     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106937      -209109.039    -0.998
   4   2s1/2  1/2  -1   2     -48.05101841       209109.321     0.998
                                                      0.282    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569765       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568432       -11729.469    -0.333
   4   2p1/2 -1/2   1   5     -40.73926412       -61882.522     0.332
   4   2p3/2  1/2  -2   3     -40.10567098        11728.227     0.333
   4   2p1/2  1/2   1   2     -40.73927716        61883.715    -0.332
   4   2p3/2  3/2  -2   2     -40.10565765        35186.569     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056201       -29940.886    -1.000
   4   3s1/2  1/2  -1   3      -4.49044209        29940.766     1.000
                                                     -0.120     0.000

   4   3p3/2 -3/2  -2  14      -2.38350727        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346834        -1430.061    -0.332
   4   3p1/2 -1/2   1   5      -2.46014321        -7560.912     0.332
   4   3p3/2  1/2  -2   3      -2.38342945         1426.394     0.335
   4   3p1/2  1/2   1   3      -2.46018228         7564.606    -0.334
   4   3p3/2  3/2  -2   3      -2.38339060         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.170
                                      (S)             0.171
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873554      -345274.865    -0.997
   5   1s1/2  1/2  -1   1    -109.40873562       345274.865     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666560       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666561        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758302        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758302        -1182.260    -0.333
   5   2p1/2 -1/2   1   6      -4.00993379        -6010.056     0.333
   5   2p3/2  1/2  -2   2      -3.97758302         1182.260     0.333
   5   2p1/2  1/2   1   2      -4.00993379         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758301         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568476     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568455      1761353.916     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818879      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818687       154128.839     0.999
                                                      0.010    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083927       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083874        -8615.342    -0.333
   6   2p1/2 -1/2   1   5     -31.71382854       -45067.139     0.332
   6   2p3/2  1/2  -2   6     -31.29083821         8615.287     0.333
   6   2p1/2  1/2   1   2     -31.71382907        45067.192    -0.332
   6   2p3/2  3/2  -2   2     -31.29083767        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989467       -21253.739    -1.000
   6   3s1/2  1/2  -1   3      -3.38988876        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625193        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624991         -991.395    -0.333
   6   3p1/2 -1/2   1   5      -1.70449728        -5199.806     0.333
   6   3p3/2  1/2  -2   3      -1.65624790          991.186     0.333
   6   3p1/2  1/2   1   3      -1.70449929         5200.014    -0.333
   6   3p3/2  3/2  -2   3      -1.65624589         2973.871     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314874     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314860      2023733.557     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904826      -180158.059    -0.998
   7   2s1/2  1/2  -1   2     -43.00905251       180158.035     0.998
                                                     -0.024     0.000

   7   2p3/2 -3/2  -2   9     -35.61304386       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304495       -10091.941    -0.333
   7   2p1/2 -1/2   1   5     -36.13333565       -53013.315     0.332
   7   2p3/2  1/2  -2   6     -35.61304604        10092.047     0.333
   7   2p1/2  1/2   1   2     -36.13333459        53013.212    -0.332
   7   2p3/2  3/2  -2   2     -35.61304713        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214941       -25412.103    -1.000
   7   3s1/2  1/2  -1   3      -3.95216019        25412.112     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341029        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341376        -1201.527    -0.333
   7   3p1/2 -1/2   1   5      -2.09496712        -6332.267     0.333
   7   3p3/2  1/2  -2   3      -2.03341723         1201.870     0.333
   7   3p1/2  1/2   1   3      -2.09496363         6331.921    -0.333
   7   3p3/2  3/2  -2   3      -2.03342070         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850936     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21850998      2312161.963     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296612      -209110.605    -0.998
   8   2s1/2  1/2  -1   3     -48.06310134       209109.852     0.998
                                                     -0.753     0.000

   8   2p3/2 -3/2  -2   9     -40.11766706       -35186.869    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770236       -11727.292    -0.333
   8   2p1/2 -1/2   1   5     -40.75133573       -61885.157     0.332
   8   2p3/2  1/2  -2   3     -40.11773766        11730.579     0.332
   8   2p1/2  1/2   1   3     -40.75130121        61881.999    -0.331
   8   2p3/2  3/2  -2   2     -40.11777297        35186.742     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50096215       -29952.144    -1.000
   8   3s1/2  1/2  -1   3      -4.50127917        29952.473     1.000
                                                      0.329    -0.000

   8   3p3/2 -3/2  -2  14      -2.39333008        -4287.692    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343248        -1424.431    -0.337
   8   3p1/2 -1/2   1   5      -2.47031645        -7572.779     0.337
   8   3p3/2  1/2  -2   3      -2.39353516         1434.112     0.330
   8   3p1/2  1/2   1   3      -2.47021330         7563.025    -0.329
   8   3p3/2  3/2  -2   3      -2.39363811         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.444
                                      (S)            -0.446
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000030


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211350
                  INT       -0.0321211350     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029811
                  INT       -0.0000029811     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000658
                  INT        0.0000000658     RAT   1.0000000009
 IT   2  charge   DNS       -0.0280260956
                  INT       -0.0280260956     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000067236
                  INT       -0.0000067236     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000018979
                  INT       -0.0000018979     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037614
                  INT       -0.0032037614     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000615076
                  INT       -0.0000615076     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012301
                  INT        0.0000012301     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032923
                  INT        0.0133032923     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000724081
                  INT       -0.0000724081     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000352
                  INT        0.0000000352     RAT   1.0000000013
 IT   5  charge   DNS       -0.0326983873
                  INT       -0.0326983873     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000030432
                  INT       -0.0000030432     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000195
                  INT       -0.0000000195     RAT   0.9999999997
 IT   6  charge   DNS       -0.0482349791
                  INT       -0.0482349791     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000158606
                  INT       -0.0000158606     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003388
                  INT        0.0000003388     RAT   1.0000000001
 IT   7  charge   DNS       -0.0396105022
                  INT       -0.0396105022     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000000745
                  INT       -0.0000000745     RAT   1.0000000001
 IT   7  orbital  DNS       -0.0000011180
                  INT       -0.0000011180     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178966
                  INT       -0.0221178966     RAT   1.0000000000
 IT   8  spin     DNS        0.0001132261
                  INT        0.0001132261     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000057387
                  INT       -0.0000057387     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997865
 <SCF>:     TOTDOSEF    31.3324835793  TOTDOSEFX   31.3324835793

 <CHRDNS>:  TOTNOS       8.9999997865  DQ          -0.0000002135
 <CHRDNS>:  TOTDOS      31.3324835793  TOTDOSX     31.3324835793


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000021 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873698


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0111  -0.0002   0.00054 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0115  -0.0002   0.00054 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0064  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.17
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0038  -0.0018  -0.00039  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0037  -0.0018  -0.00038  0.00002    -0.13 v+c    0.04
 E_band         3.49914906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00018  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0074   0.0002  -0.00022 -0.00001    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0002  -0.00023 -0.00001     0.00 v+c   -0.01
 E_band         2.80905273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.26 s     -0.45
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0066   0.0043   0.00158 -0.00006    -0.04 cor   -0.44
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0066   0.0044   0.00158 -0.00006     0.21 v+c   -0.23
 E_band         3.45958555 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608271 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678880082857     
 <SCF>:   QEL    21.898326111258985     
 <SCF>:   QEL    22.991718972244335     
 <SCF>:   QEL    24.070928361437115     
 <SCF>:   QEL    13.009002055119632     
 <SCF>:   QEL    21.932544205013716     
 <SCF>:   QEL    23.023729341220616     
 <SCF>:   QEL    24.104153188205547     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.1931D-06     B =  2.5719D-06
     rms-error for type  2:  V =  1.3206D-06     B =  2.8144D-06
     rms-error for type  3:  V =  1.6887D-06     B =  1.2171D-05
     rms-error for type  4:  V =  2.0986D-06     B =  5.2818D-06
     rms-error for type  5:  V =  2.5085D-06     B =  1.8450D-06
     rms-error for type  6:  V =  1.3529D-06     B =  1.0535D-05
     rms-error for type  7:  V =  2.7646D-06     B =  1.0495D-05
     rms-error for type  8:  V =  3.1272D-06     B =  1.6429D-05
     iter. 126     average:  V =  3.1931D-06     B =  1.6429D-05

     execution time for last iteration        11.932 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 126 ERR 0.319E-05 0.164E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389301     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766666     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218510     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930072      -345271.880    -0.997
   1   1s1/2  1/2  -1   2    -109.38930028       345271.880     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230282       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230231        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307538        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307518        -1181.425    -0.333
   1   2p1/2 -1/2   1   6      -3.99540064        -6005.744     0.333
   1   2p3/2  1/2  -2   2      -3.96307497         1181.388     0.333
   1   2p1/2  1/2   1   2      -3.99540084         6005.781    -0.333
   1   2p3/2  3/2  -2   2      -3.96307477         3544.220     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    -355.62506851     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506836      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584180      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583849       154129.730     0.999
                                                      0.017    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867325       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867236        -8615.512    -0.333
   2   2p1/2 -1/2   1   5     -31.69167094       -45067.937     0.332
   2   2p3/2  1/2  -2   6     -31.26867147         8615.421     0.333
   2   2p1/2  1/2   1   2     -31.69167181        45068.025    -0.332
   2   2p3/2  3/2  -2   2     -31.26867058        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275366       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274416        21224.901     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060791        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060479         -989.236    -0.333
   2   3p1/2 -1/2   1   5      -1.68871550        -5188.414     0.333
   2   3p3/2  1/2  -2   3      -1.64060167          988.912     0.333
   2   3p1/2  1/2   1   3      -1.68871862         5188.739    -0.333
   2   3p3/2  3/2  -2   3      -1.64059856         2967.222     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   6    -392.03353396     -2023733.330    -0.991
   3   1s1/2  1/2  -1   1    -392.03353376      2023733.334     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894243      -180157.882    -0.998
   3   2s1/2  1/2  -1   2     -42.98891715       180158.021     0.998
                                                      0.139    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299864       -30276.080    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299200       -10092.355    -0.333
   3   2p1/2 -1/2   1   5     -36.11327752       -53013.155     0.332
   3   2p3/2  1/2  -2   3     -35.59298536        10091.707     0.333
   3   2p1/2  1/2   1   2     -36.11328402        53013.779    -0.332
   3   2p3/2  3/2  -2   2     -35.59297871        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550256       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543681        25390.256     1.000
                                                     -0.043     0.000

   3   3p3/2 -3/2  -2  14      -2.01780487        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778340        -1200.988    -0.332
   3   3p1/2 -1/2   1   5      -2.07920279        -6321.989     0.332
   3   3p3/2  1/2  -2   3      -2.01776195         1198.869     0.334
   3   3p1/2  1/2   1   3      -2.07922431         6324.119    -0.334
   3   3p3/2  3/2  -2   3      -2.01774052         3599.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.099
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577069     -2312159.710    -0.990
   4   1s1/2  1/2  -1   1    -430.20577021      2312159.719     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106946      -209109.038    -0.998
   4   2s1/2  1/2  -1   2     -48.05101828       209109.322     0.998
                                                      0.284    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569772       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568433       -11729.472    -0.333
   4   2p1/2 -1/2   1   5     -40.73926408       -61882.520     0.332
   4   2p3/2  1/2  -2   3     -40.10567094        11728.225     0.333
   4   2p1/2  1/2   1   2     -40.73927718        61883.718    -0.332
   4   2p3/2  3/2  -2   2     -40.10565755        35186.569     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056225       -29940.886    -1.000
   4   3s1/2  1/2  -1   3      -4.49044182        29940.766     1.000
                                                     -0.121     0.000

   4   3p3/2 -3/2  -2  14      -2.38350750        -4284.685    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346840        -1430.069    -0.332
   4   3p1/2 -1/2   1   5      -2.46014312        -7560.905     0.332
   4   3p3/2  1/2  -2   3      -2.38342935         1426.387     0.335
   4   3p1/2  1/2   1   3      -2.46018234         7564.614    -0.334
   4   3p3/2  3/2  -2   3      -2.38339034         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.171
                                      (S)             0.172
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873535      -345274.864    -0.997
   5   1s1/2  1/2  -1   1    -109.40873542       345274.865     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666553       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666554        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758296        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758295        -1182.260    -0.333
   5   2p1/2 -1/2   1   6      -4.00993373        -6010.056     0.333
   5   2p3/2  1/2  -2   2      -3.97758295         1182.260     0.333
   5   2p1/2  1/2   1   2      -4.00993373         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758295         3546.780     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568448     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568427      1761353.916     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818859      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818676       154128.838     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083907       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083856        -8615.340    -0.333
   6   2p1/2 -1/2   1   5     -31.71382838       -45067.139     0.332
   6   2p3/2  1/2  -2   6     -31.29083805         8615.288     0.333
   6   2p1/2  1/2   1   2     -31.71382888        45067.190    -0.332
   6   2p3/2  3/2  -2   2     -31.29083754        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989452       -21253.739    -1.000
   6   3s1/2  1/2  -1   3      -3.38988885        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625178        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624985         -991.390    -0.333
   6   3p1/2 -1/2   1   5      -1.70449729        -5199.810     0.333
   6   3p3/2  1/2  -2   3      -1.65624792          991.190     0.333
   6   3p1/2  1/2   1   2      -1.70449922         5200.010    -0.333
   6   3p3/2  3/2  -2   3      -1.65624599         2973.871     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314851     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314837      2023733.557     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904802      -180158.060    -0.998
   7   2s1/2  1/2  -1   2     -43.00905242       180158.035     0.998
                                                     -0.025     0.000

   7   2p3/2 -3/2  -2   9     -35.61304363       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304476       -10091.939    -0.333
   7   2p1/2 -1/2   1   5     -36.13333550       -53013.316     0.332
   7   2p3/2  1/2  -2   6     -35.61304589        10092.049     0.333
   7   2p1/2  1/2   1   2     -36.13333439        53013.210    -0.332
   7   2p3/2  3/2  -2   2     -35.61304702        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214917       -25412.103    -1.000
   7   3s1/2  1/2  -1   3      -3.95216035        25412.112     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341006        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341366        -1201.520    -0.333
   7   3p1/2 -1/2   1   5      -2.09496715        -6332.273     0.333
   7   3p3/2  1/2  -2   3      -2.03341726         1201.876     0.333
   7   3p1/2  1/2   1   3      -2.09496353         6331.915    -0.333
   7   3p3/2  3/2  -2   3      -2.03342086         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850960     -2312161.986    -0.990
   8   1s1/2  1/2  -1   1    -430.21851022      2312161.964     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296644      -209110.604    -0.998
   8   2s1/2  1/2  -1   3     -48.06310116       209109.853     0.998
                                                     -0.750     0.000

   8   2p3/2 -3/2  -2   9     -40.11766734       -35186.869    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770251       -11727.298    -0.333
   8   2p1/2 -1/2   1   5     -40.75133575       -61885.151     0.332
   8   2p3/2  1/2  -2   3     -40.11773768        11730.573     0.332
   8   2p1/2  1/2   1   3     -40.75130136        61882.005    -0.331
   8   2p3/2  3/2  -2   2     -40.11777286        35186.742     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50096273       -29952.145    -1.000
   8   3s1/2  1/2  -1   3      -4.50127858        29952.473     1.000
                                                      0.328    -0.000

   8   3p3/2 -3/2  -2  14      -2.39333064        -4287.692    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343266        -1424.449    -0.337
   8   3p1/2 -1/2   1   5      -2.47031624        -7572.762     0.337
   8   3p3/2  1/2  -2   3      -2.39353496         1434.093     0.330
   8   3p1/2  1/2   1   3      -2.47021348         7563.043    -0.329
   8   3p3/2  3/2  -2   3      -2.39363753         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.443
                                      (S)            -0.445
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000030


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211345
                  INT       -0.0321211345     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029714
                  INT       -0.0000029714     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000658
                  INT        0.0000000658     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280261048
                  INT       -0.0280261048     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000066884
                  INT       -0.0000066884     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000018895
                  INT       -0.0000018895     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037585
                  INT       -0.0032037585     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000612914
                  INT       -0.0000612914     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012269
                  INT        0.0000012269     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032997
                  INT        0.0133032997     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000723123
                  INT       -0.0000723123     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000318
                  INT        0.0000000318     RAT   0.9999999985
 IT   5  charge   DNS       -0.0326983871
                  INT       -0.0326983871     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000030316
                  INT       -0.0000030316     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000190
                  INT       -0.0000000190     RAT   1.0000000027
 IT   6  charge   DNS       -0.0482349769
                  INT       -0.0482349769     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000157817
                  INT       -0.0000157817     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003391
                  INT        0.0000003391     RAT   1.0000000001
 IT   7  charge   DNS       -0.0396105040
                  INT       -0.0396105040     RAT   1.0000000000
 IT   7  spin     DNS        0.0000000575
                  INT        0.0000000575     RAT   0.9999999999
 IT   7  orbital  DNS       -0.0000011203
                  INT       -0.0000011203     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178971
                  INT       -0.0221178971     RAT   1.0000000000
 IT   8  spin     DNS        0.0001129165
                  INT        0.0001129165     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000057217
                  INT       -0.0000057217     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995426
 <SCF>:     TOTDOSEF    31.3324854126  TOTDOSEFX   31.3324854126

 <CHRDNS>:  TOTNOS       8.9999995426  DQ          -0.0000004574
 <CHRDNS>:  TOTDOS      31.3324854126  TOTDOSX     31.3324854126


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000046 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873699


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000     0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0111  -0.0002   0.00054 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0115  -0.0002   0.00053 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0065  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.17
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0038  -0.0018  -0.00039  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0037  -0.0018  -0.00039  0.00002    -0.13 v+c    0.04
 E_band         3.49914915 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00018  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0074   0.0002  -0.00022 -0.00001    -0.00 cor   -0.02
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0002  -0.00023 -0.00001     0.00 v+c   -0.01
 E_band         2.80905265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.25 s     -0.44
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0066   0.0043   0.00158 -0.00006    -0.04 cor   -0.44
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0066   0.0044   0.00157 -0.00006     0.21 v+c   -0.23
 E_band         3.45958556 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608281 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678964798670     
 <SCF>:   QEL    21.898326102636638     
 <SCF>:   QEL    22.991719168474368     
 <SCF>:   QEL    24.070928358422485     
 <SCF>:   QEL    13.009002118346155     
 <SCF>:   QEL    21.932544238207718     
 <SCF>:   QEL    23.023729091122075     
 <SCF>:   QEL    24.104153087909118     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  2.7008D-06     B =  2.3768D-06
     rms-error for type  2:  V =  5.7026D-07     B =  2.4186D-06
     rms-error for type  3:  V =  2.9315D-06     B =  1.1662D-05
     rms-error for type  4:  V =  1.1204D-06     B =  5.0292D-06
     rms-error for type  5:  V =  1.9979D-06     B =  1.7454D-06
     rms-error for type  6:  V =  2.3909D-06     B =  9.8136D-06
     rms-error for type  7:  V =  7.0966D-07     B =  1.0063D-05
     rms-error for type  8:  V =  3.4383D-06     B =  1.6303D-05
     iter. 127     average:  V =  3.4383D-06     B =  1.6303D-05

     execution time for last iteration        11.942 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 127 ERR 0.344E-05 0.163E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930037      -345271.879    -0.997
   1   1s1/2  1/2  -1   2    -109.38929993       345271.880     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230275       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230225        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307532        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307512        -1181.425    -0.333
   1   2p1/2 -1/2   1   6      -3.99540059        -6005.745     0.333
   1   2p3/2  1/2  -2   2      -3.96307493         1181.389     0.333
   1   2p1/2  1/2   1   2      -3.99540079         6005.781    -0.333
   1   2p3/2  3/2  -2   2      -3.96307473         3544.220     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    -355.62506876     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506863      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584175      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583830       154129.731     0.999
                                                      0.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867321       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867229        -8615.514    -0.333
   2   2p1/2 -1/2   1   5     -31.69167083       -45067.935     0.332
   2   2p3/2  1/2  -2   6     -31.26867137         8615.419     0.333
   2   2p1/2  1/2   1   2     -31.69167174        45068.027    -0.332
   2   2p3/2  3/2  -2   2     -31.26867044        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275380       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274388        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060806        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060480         -989.243    -0.333
   2   3p1/2 -1/2   1   5      -1.68871537        -5188.407     0.333
   2   3p3/2  1/2  -2   3      -1.64060155          988.905     0.333
   2   3p1/2  1/2   1   3      -1.68871863         5188.746    -0.333
   2   3p3/2  3/2  -2   3      -1.64059829         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353458     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353439      2023733.334     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894227      -180157.884    -0.998
   3   2s1/2  1/2  -1   2     -42.98891741       180158.020     0.998
                                                      0.137    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299858       -30276.081    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299205       -10092.349    -0.333
   3   2p1/2 -1/2   1   5     -36.11327768       -53013.161     0.332
   3   2p3/2  1/2  -2   3     -35.59298552        10091.712     0.333
   3   2p1/2  1/2   1   2     -36.11328408        53013.774    -0.332
   3   2p3/2  3/2  -2   2     -35.59297899        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550196       -25390.299    -1.000
   3   3s1/2  1/2  -1   3      -3.93543734        25390.256     1.000
                                                     -0.043     0.000

   3   3p3/2 -3/2  -2  14      -2.01780428        -3599.785    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778319        -1200.969    -0.332
   3   3p1/2 -1/2   1   5      -2.07920295        -6322.008     0.332
   3   3p3/2  1/2  -2   3      -2.01776211         1198.887     0.334
   3   3p1/2  1/2   1   3      -2.07922409         6324.100    -0.334
   3   3p3/2  3/2  -2   3      -2.01774104         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577110     -2312159.711    -0.990
   4   1s1/2  1/2  -1   1    -430.20577063      2312159.720     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106971      -209109.037    -0.998
   4   2s1/2  1/2  -1   2     -48.05101790       209109.324     0.998
                                                      0.287    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569794       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568438       -11729.479    -0.333
   4   2p1/2 -1/2   1   5     -40.73926397       -61882.512     0.332
   4   2p3/2  1/2  -2   3     -40.10567083        11728.217     0.333
   4   2p1/2  1/2   1   3     -40.73927723        61883.725    -0.332
   4   2p3/2  3/2  -2   2     -40.10565728        35186.569     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056296       -29940.887    -1.000
   4   3s1/2  1/2  -1   3      -4.49044106        29940.765     1.000
                                                     -0.123     0.000

   4   3p3/2 -3/2  -2  14      -2.38350818        -4284.685    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346861        -1430.091    -0.332
   4   3p1/2 -1/2   1   5      -2.46014285        -7560.882     0.332
   4   3p3/2  1/2  -2   3      -2.38342909         1426.364     0.335
   4   3p1/2  1/2   1   3      -2.46018256         7564.636    -0.334
   4   3p3/2  3/2  -2   3      -2.38338960         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.173
                                      (S)             0.174
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873477      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873486       345274.864     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666532       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666534        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758275        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758276        -1182.260    -0.333
   5   2p1/2 -1/2   1   6      -4.00993353        -6010.056     0.333
   5   2p3/2  1/2  -2   2      -3.97758276         1182.260     0.333
   5   2p1/2  1/2   1   2      -4.00993353         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758276         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568367     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568346      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818803      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818644       154128.836     0.999
                                                      0.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083849       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083804        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.71382792       -45067.142     0.332
   6   2p3/2  1/2  -2   6     -31.29083759         8615.291     0.333
   6   2p1/2  1/2   1   2     -31.71382837        45067.187    -0.332
   6   2p3/2  3/2  -2   2     -31.29083715        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989407       -21253.738    -1.000
   6   3s1/2  1/2  -1   3      -3.38988911        21253.739     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625133        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624964         -991.378    -0.333
   6   3p1/2 -1/2   1   5      -1.70449733        -5199.822     0.333
   6   3p3/2  1/2  -2   2      -1.65624795          991.202     0.333
   6   3p1/2  1/2   1   2      -1.70449902         5199.997    -0.333
   6   3p3/2  3/2  -2   2      -1.65624626         2973.871     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:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314793     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314779      2023733.557     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904740      -180158.060    -0.998
   7   2s1/2  1/2  -1   2     -43.00905224       180158.033     0.998
                                                     -0.027     0.000

   7   2p3/2 -3/2  -2   9     -35.61304302       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304427       -10091.933    -0.333
   7   2p1/2 -1/2   1   5     -36.13333512       -53013.322     0.332
   7   2p3/2  1/2  -2   6     -35.61304552        10092.055     0.333
   7   2p1/2  1/2   1   2     -36.13333390        53013.205    -0.332
   7   2p3/2  3/2  -2   2     -35.61304676        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214853       -25412.102    -1.000
   7   3s1/2  1/2  -1   3      -3.95216088        25412.112     1.000
                                                      0.010    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340943        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341341        -1201.501    -0.333
   7   3p1/2 -1/2   1   5      -2.09496728        -6332.292     0.333
   7   3p3/2  1/2  -2   3      -2.03341740         1201.895     0.333
   7   3p1/2  1/2   1   3      -2.09496328         6331.896    -0.333
   7   3p3/2  3/2  -2   3      -2.03342138         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851028     -2312161.986    -0.990
   8   1s1/2  1/2  -1   1    -430.21851090      2312161.965     0.990
                                                     -0.022     0.000

   8   2s1/2 -1/2  -1   7     -48.06296739      -209110.600    -0.998
   8   2s1/2  1/2  -1   3     -48.06310062       209109.858     0.998
                                                     -0.742     0.000

   8   2p3/2 -3/2  -2   9     -40.11766817       -35186.869    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770295       -11727.316    -0.333
   8   2p1/2 -1/2   1   5     -40.75133581       -61885.134     0.332
   8   2p3/2  1/2  -2   3     -40.11773773        11730.555     0.333
   8   2p1/2  1/2   1   3     -40.75130179        61882.022    -0.331
   8   2p3/2  3/2  -2   2     -40.11777251        35186.743     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50096446       -29952.148    -1.000
   8   3s1/2  1/2  -1   3      -4.50127681        29952.471     1.000
                                                      0.324    -0.000

   8   3p3/2 -3/2  -2  14      -2.39333231        -4287.693    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343321        -1424.502    -0.337
   8   3p1/2 -1/2   1   5      -2.47031565        -7572.709     0.337
   8   3p3/2  1/2  -2   3      -2.39353438         1434.040     0.330
   8   3p1/2  1/2   1   3      -2.47021401         7563.098    -0.329
   8   3p3/2  3/2  -2   3      -2.39363581         4287.766     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.438
                                      (S)            -0.440
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000030


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211334
                  INT       -0.0321211334     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029423
                  INT       -0.0000029423     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000657
                  INT        0.0000000657     RAT   1.0000000002
 IT   2  charge   DNS       -0.0280261273
                  INT       -0.0280261273     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000065831
                  INT       -0.0000065831     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000018644
                  INT       -0.0000018644     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037701
                  INT       -0.0032037701     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000606511
                  INT       -0.0000606511     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012176
                  INT        0.0000012176     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033103
                  INT        0.0133033103     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000720243
                  INT       -0.0000720243     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000218
                  INT        0.0000000218     RAT   1.0000000002
 IT   5  charge   DNS       -0.0326983869
                  INT       -0.0326983869     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000029970
                  INT       -0.0000029970     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000176
                  INT       -0.0000000176     RAT   0.9999999984
 IT   6  charge   DNS       -0.0482349774
                  INT       -0.0482349774     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000155479
                  INT       -0.0000155479     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003401
                  INT        0.0000003401     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396104974
                  INT       -0.0396104974     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004478
                  INT        0.0000004478     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011267
                  INT       -0.0000011267     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178919
                  INT       -0.0221178919     RAT   1.0000000000
 IT   8  spin     DNS        0.0001119970
                  INT        0.0001119970     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000056711
                  INT       -0.0000056711     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988323
 <SCF>:     TOTDOSEF    31.3324921508  TOTDOSEFX   31.3324921508

 <CHRDNS>:  TOTNOS       8.9999988323  DQ          -0.0000011677
 <CHRDNS>:  TOTDOS      31.3324921508  TOTDOSX     31.3324921508


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000117 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69873703


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0110  -0.0002   0.00053 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0114  -0.0002   0.00053 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.10
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0065  -0.0010   0.00023  0.00001     0.01 cor    0.10
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0010   0.00023  0.00001    -0.10 v+c    0.00
 E_band         2.86275279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.17
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0039  -0.0018  -0.00040  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0038  -0.0018  -0.00040  0.00002    -0.13 v+c    0.04
 E_band         3.49914935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768267 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00018  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.02 v+c   -0.01
 E_band         2.16561759 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001  -0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0073   0.0002  -0.00022 -0.00001    -0.00 cor   -0.02
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0002  -0.00022 -0.00001     0.00 v+c   -0.01
 E_band         2.80905281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.25 s     -0.44
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0065   0.0043   0.00156 -0.00006    -0.04 cor   -0.44
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0066   0.0044   0.00155 -0.00006     0.21 v+c   -0.23
 E_band         3.45958567 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608306 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679178123248     
 <SCF>:   QEL    21.898326150159637     
 <SCF>:   QEL    22.991719038473430     
 <SCF>:   QEL    24.070928348564614     
 <SCF>:   QEL    13.009002223748983     
 <SCF>:   QEL    21.932544113199519     
 <SCF>:   QEL    23.023729120462448     
 <SCF>:   QEL    24.104152956970132     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.0422D-06     B =  1.8116D-06
     rms-error for type  2:  V =  3.0332D-07     B =  1.3471D-06
     rms-error for type  3:  V =  2.4876D-07     B =  1.0178D-05
     rms-error for type  4:  V =  2.6404D-07     B =  4.2972D-06
     rms-error for type  5:  V =  3.1974D-06     B =  1.4579D-06
     rms-error for type  6:  V =  1.2193D-06     B =  7.7159D-06
     rms-error for type  7:  V =  9.2706D-07     B =  8.7959D-06
     rms-error for type  8:  V =  4.3037D-06     B =  1.5925D-05
     iter. 128     average:  V =  4.3037D-06     B =  1.5925D-05

     execution time for last iteration        11.991 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 128 ERR 0.430E-05 0.159E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929982      -345271.878    -0.997
   1   1s1/2  1/2  -1   2    -109.38929939       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230264       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230216        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307522        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307503        -1181.424    -0.333
   1   2p1/2 -1/2   1   6      -3.99540051        -6005.746     0.333
   1   2p3/2  1/2  -2   2      -3.96307485         1181.389     0.333
   1   2p1/2  1/2   1   2      -3.99540070         6005.780    -0.333
   1   2p3/2  3/2  -2   2      -3.96307466         3544.220     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    -355.62506917     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506906      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584171      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583804       154129.732     0.999
                                                      0.020    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867320       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867222        -8615.516    -0.333
   2   2p1/2 -1/2   1   5     -31.69167071       -45067.933     0.332
   2   2p3/2  1/2  -2   6     -31.26867124         8615.416     0.333
   2   2p1/2  1/2   1   2     -31.69167167        45068.030    -0.332
   2   2p3/2  3/2  -2   2     -31.26867026        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275405       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274345        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060831        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060483         -989.255    -0.333
   2   3p1/2 -1/2   1   5      -1.68871518        -5188.395     0.333
   2   3p3/2  1/2  -2   3      -1.64060136          988.894     0.333
   2   3p1/2  1/2   1   3      -1.68871866         5188.757    -0.333
   2   3p3/2  3/2  -2   3      -1.64059788         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353547     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353530      2023733.336     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894196      -180157.887    -0.998
   3   2s1/2  1/2  -1   2     -42.98891784       180158.019     0.998
                                                      0.132    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299843       -30276.081    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299210       -10092.340    -0.333
   3   2p1/2 -1/2   1   5     -36.11327793       -53013.171     0.332
   3   2p3/2  1/2  -2   2     -35.59298576        10091.722     0.333
   3   2p1/2  1/2   1   2     -36.11328413        53013.766    -0.332
   3   2p3/2  3/2  -2   2     -35.59297943        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550094       -25390.298    -1.000
   3   3s1/2  1/2  -1   3      -3.93543827        25390.257     1.000
                                                     -0.041     0.000

   3   3p3/2 -3/2  -2  14      -2.01780328        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778283        -1200.938    -0.332
   3   3p1/2 -1/2   1   5      -2.07920322        -6322.040     0.332
   3   3p3/2  1/2  -2   3      -2.01776238         1198.918     0.334
   3   3p1/2  1/2   1   3      -2.07922373         6324.069    -0.334
   3   3p3/2  3/2  -2   3      -2.01774196         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.094
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577170     -2312159.713    -0.990
   4   1s1/2  1/2  -1   1    -430.20577124      2312159.722     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107014      -209109.034    -0.998
   4   2s1/2  1/2  -1   2     -48.05101725       209109.328     0.998
                                                      0.293    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569830       -35186.520    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568446       -11729.493    -0.333
   4   2p1/2 -1/2   1   5     -40.73926378       -61882.500     0.332
   4   2p3/2  1/2  -2   3     -40.10567063        11728.204     0.333
   4   2p1/2  1/2   1   3     -40.73927731        61883.738    -0.332
   4   2p3/2  3/2  -2   2     -40.10565679        35186.570     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056417       -29940.889    -1.000
   4   3s1/2  1/2  -1   3      -4.49043977        29940.764     1.000
                                                     -0.126     0.000

   4   3p3/2 -3/2  -2  14      -2.38350935        -4284.685    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346898        -1430.130    -0.332
   4   3p1/2 -1/2   1   5      -2.46014241        -7560.844     0.332
   4   3p3/2  1/2  -2   3      -2.38342864         1426.327     0.335
   4   3p1/2  1/2   1   3      -2.46018293         7564.675    -0.334
   4   3p3/2  3/2  -2   3      -2.38338835         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.176
                                      (S)             0.177
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873386      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873395       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666495       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666499        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758240        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758241        -1182.259    -0.333
   5   2p1/2 -1/2   1   6      -4.00993319        -6010.056     0.333
   5   2p3/2  1/2  -2   2      -3.97758242         1182.260     0.333
   5   2p1/2  1/2   1   2      -4.00993318         6010.055    -0.333
   5   2p3/2  3/2  -2   1      -3.97758242         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568257     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568236      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818723      -154128.828    -0.999
   6   2s1/2  1/2  -1   2     -38.15818604       154128.834     0.999
                                                      0.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083767       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083733        -8615.332    -0.333
   6   2p1/2 -1/2   1   5     -31.71382731       -45067.147     0.332
   6   2p3/2  1/2  -2   7     -31.29083699         8615.296     0.333
   6   2p1/2  1/2   1   2     -31.71382765        45067.181    -0.332
   6   2p3/2  3/2  -2   2     -31.29083664        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989335       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38988959        21253.739     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625063        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624933         -991.357    -0.333
   6   3p1/2 -1/2   1   5      -1.70449741        -5199.842     0.333
   6   3p3/2  1/2  -2   2      -1.65624803          991.223     0.333
   6   3p1/2  1/2   1   2      -1.70449870         5199.976    -0.333
   6   3p3/2  3/2  -2   2      -1.65624674         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314713     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314700      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904645      -180158.061    -0.998
   7   2s1/2  1/2  -1   2     -43.00905207       180158.029     0.998
                                                     -0.032     0.000

   7   2p3/2 -3/2  -2   9     -35.61304212       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304357       -10091.923    -0.333
   7   2p1/2 -1/2   1   5     -36.13333462       -53013.331     0.332
   7   2p3/2  1/2  -2   6     -35.61304502        10092.065     0.333
   7   2p1/2  1/2   1   2     -36.13333320        53013.195    -0.332
   7   2p3/2  3/2  -2   2     -35.61304647        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214745       -25412.101    -1.000
   7   3s1/2  1/2  -1   3      -3.95216181        25412.113     1.000
                                                      0.011    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340838        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341302        -1201.469    -0.333
   7   3p1/2 -1/2   1   5      -2.09496754        -6332.324     0.333
   7   3p3/2  1/2  -2   3      -2.03341766         1201.927     0.333
   7   3p1/2  1/2   1   3      -2.09496288         6331.863    -0.333
   7   3p3/2  3/2  -2   3      -2.03342230         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.020
                                      (S)            -0.020
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851115     -2312161.988    -0.990
   8   1s1/2  1/2  -1   1    -430.21851176      2312161.966     0.990
                                                     -0.021     0.000

   8   2s1/2 -1/2  -1   7     -48.06296890      -209110.594    -0.998
   8   2s1/2  1/2  -1   3     -48.06309951       209109.866     0.998
                                                     -0.727     0.000

   8   2p3/2 -3/2  -2   9     -40.11766945       -35186.867    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770354       -11727.348    -0.333
   8   2p1/2 -1/2   1   5     -40.75133573       -61885.104     0.332
   8   2p3/2  1/2  -2   3     -40.11773764        11730.523     0.333
   8   2p1/2  1/2   1   3     -40.75130239        61882.053    -0.331
   8   2p3/2  3/2  -2   2     -40.11777175        35186.745     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50096749       -29952.152    -1.000
   8   3s1/2  1/2  -1   3      -4.50127371        29952.469     1.000
                                                      0.317    -0.000

   8   3p3/2 -3/2  -2  14      -2.39333524        -4287.694    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343417        -1424.594    -0.337
   8   3p1/2 -1/2   1   5      -2.47031460        -7572.616     0.336
   8   3p3/2  1/2  -2   3      -2.39353335         1433.945     0.330
   8   3p1/2  1/2   1   3      -2.47021496         7563.194    -0.330
   8   3p3/2  3/2  -2   3      -2.39363279         4287.765     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.429
                                      (S)            -0.431
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -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       -0.0321211351
                  INT       -0.0321211351     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000028900
                  INT       -0.0000028900     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000655
                  INT        0.0000000655     RAT   0.9999999991
 IT   2  charge   DNS       -0.0280261428
                  INT       -0.0280261428     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000063947
                  INT       -0.0000063947     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000018209
                  INT       -0.0000018209     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037796
                  INT       -0.0032037796     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000595331
                  INT       -0.0000595331     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012015
                  INT        0.0000012015     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033155
                  INT        0.0133033155     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000714998
                  INT       -0.0000714998     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000044
                  INT        0.0000000044     RAT   0.9999999880
 IT   5  charge   DNS       -0.0326983876
                  INT       -0.0326983876     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000029360
                  INT       -0.0000029360     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000152
                  INT       -0.0000000152     RAT   0.9999999986
 IT   6  charge   DNS       -0.0482349809
                  INT       -0.0482349809     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000151399
                  INT       -0.0000151399     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003422
                  INT        0.0000003422     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396104947
                  INT       -0.0396104947     RAT   1.0000000000
 IT   7  spin     DNS        0.0000011262
                  INT        0.0000011262     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011375
                  INT       -0.0000011375     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221178917
                  INT       -0.0221178917     RAT   1.0000000000
 IT   8  spin     DNS        0.0001103813
                  INT        0.0001103813     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000055819
                  INT       -0.0000055819     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999983674
 <SCF>:     TOTDOSEF    31.3324957276  TOTDOSEFX   31.3324957276

 <CHRDNS>:  TOTNOS       8.9999983674  DQ          -0.0000016326
 <CHRDNS>:  TOTDOS      31.3324957276  TOTDOSX     31.3324957276


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000163 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69873708


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0110  -0.0002   0.00052 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0113  -0.0002   0.00052 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.09
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0065  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0010   0.00022  0.00001    -0.09 v+c    0.00
 E_band         2.86275295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0040  -0.0018  -0.00041  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0038  -0.0018  -0.00041  0.00002    -0.13 v+c    0.04
 E_band         3.49914959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00018  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.01
 E_band         2.16561764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0073   0.0002  -0.00022 -0.00001    -0.00 cor   -0.02
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8923   5.0237    0.0075   0.0002  -0.00022 -0.00001     0.01 v+c   -0.01
 E_band         2.80905305 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.25 s     -0.43
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0065   0.0042   0.00152 -0.00006    -0.04 cor   -0.43
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0065   0.0043   0.00152 -0.00006     0.21 v+c   -0.22
 E_band         3.45958591 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608341 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679461997338     
 <SCF>:   QEL    21.898326137579442     
 <SCF>:   QEL    22.991718891081511     
 <SCF>:   QEL    24.070928284142319     
 <SCF>:   QEL    13.009002217342839     
 <SCF>:   QEL    21.932543921117144     
 <SCF>:   QEL    23.023729147545740     
 <SCF>:   QEL    24.104152973902512     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.9483D-06     B =  8.9955D-07
     rms-error for type  2:  V =  1.2607D-06     B =  1.2202D-06
     rms-error for type  3:  V =  3.2423D-06     B =  7.7189D-06
     rms-error for type  4:  V =  2.2343D-06     B =  3.0876D-06
     rms-error for type  5:  V =  4.0708D-06     B =  9.9615D-07
     rms-error for type  6:  V =  1.2497D-06     B =  4.2717D-06
     rms-error for type  7:  V =  1.0437D-06     B =  6.6516D-06
     rms-error for type  8:  V =  3.0973D-06     B =  1.5238D-05
     iter. 129     average:  V =  4.0708D-06     B =  1.5238D-05

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 129 ERR 0.407E-05 0.152E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929952      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38929910       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230255       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230208        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307514        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307496        -1181.424    -0.333
   1   2p1/2 -1/2   1   6      -3.99540043        -6005.746     0.333
   1   2p3/2  1/2  -2   2      -3.96307477         1181.390     0.333
   1   2p1/2  1/2   1   2      -3.99540062         6005.780    -0.333
   1   2p3/2  3/2  -2   2      -3.96307459         3544.220     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    -355.62506939     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506930      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584173      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583795       154129.733     0.999
                                                      0.020    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867323       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867222        -8615.518    -0.333
   2   2p1/2 -1/2   1   5     -31.69167069       -45067.932     0.332
   2   2p3/2  1/2  -2   6     -31.26867122         8615.415     0.333
   2   2p1/2  1/2   1   2     -31.69167168        45068.031    -0.332
   2   2p3/2  3/2  -2   2     -31.26867022        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275419       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274327        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060845        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060487         -989.260    -0.333
   2   3p1/2 -1/2   1   5      -1.68871511        -5188.390     0.333
   2   3p3/2  1/2  -2   3      -1.64060129          988.888     0.333
   2   3p1/2  1/2   1   3      -1.68871870         5188.763    -0.333
   2   3p3/2  3/2  -2   3      -1.64059771         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353589     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353572      2023733.336     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894179      -180157.889    -0.998
   3   2s1/2  1/2  -1   2     -42.98891810       180158.019     0.998
                                                      0.130    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299835       -30276.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299212       -10092.334    -0.333
   3   2p1/2 -1/2   1   5     -36.11327807       -53013.176     0.332
   3   2p3/2  1/2  -2   2     -35.59298590        10091.727     0.333
   3   2p1/2  1/2   1   2     -36.11328416        53013.761    -0.332
   3   2p3/2  3/2  -2   2     -35.59297968        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93550039       -25390.298    -1.000
   3   3s1/2  1/2  -1   3      -3.93543882        25390.257     1.000
                                                     -0.041     0.000

   3   3p3/2 -3/2  -2  14      -2.01780274        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778265        -1200.920    -0.332
   3   3p1/2 -1/2   1   5      -2.07920340        -6322.058     0.332
   3   3p3/2  1/2  -2   3      -2.01776256         1198.936     0.334
   3   3p1/2  1/2   1   3      -2.07922355         6324.051    -0.334
   3   3p3/2  3/2  -2   3      -2.01774250         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.093
  *********************************************************


          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    -430.20577199     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20577153      2312159.723     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107040      -209109.033    -0.998
   4   2s1/2  1/2  -1   2     -48.05101692       209109.329     0.998
                                                      0.297    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569851       -35186.520    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568453       -11729.500    -0.333
   4   2p1/2 -1/2   1   5     -40.73926370       -61882.494     0.332
   4   2p3/2  1/2  -2   3     -40.10567054        11728.197     0.333
   4   2p1/2  1/2   1   3     -40.73927738        61883.745    -0.332
   4   2p3/2  3/2  -2   2     -40.10565656        35186.570     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056485       -29940.890    -1.000
   4   3s1/2  1/2  -1   3      -4.49043909        29940.763     1.000
                                                     -0.127     0.000

   4   3p3/2 -3/2  -2  14      -2.38351001        -4284.685    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346919        -1430.150    -0.332
   4   3p1/2 -1/2   1   5      -2.46014220        -7560.823     0.332
   4   3p3/2  1/2  -2   3      -2.38342843         1426.306     0.335
   4   3p1/2  1/2   1   3      -2.46018315         7564.695    -0.334
   4   3p3/2  3/2  -2   3      -2.38338770         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.178
                                      (S)             0.179
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873343      -345274.861    -0.997
   5   1s1/2  1/2  -1   1    -109.40873352       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666477       -23349.224    -1.000
   5   2s1/2  1/2  -1   1      -6.76666481        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758223        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758224        -1182.259    -0.333
   5   2p1/2 -1/2   1   6      -4.00993302        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758225         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993301         6010.055    -0.333
   5   2p3/2  3/2  -2   1      -3.97758226         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568215     -1761353.913    -0.992
   6   1s1/2  1/2  -1   1    -355.64568194      1761353.914     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818692      -154128.828    -0.999
   6   2s1/2  1/2  -1   2     -38.15818594       154128.833     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083736       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083707        -8615.329    -0.333
   6   2p1/2 -1/2   1   5     -31.71382710       -45067.150     0.332
   6   2p3/2  1/2  -2   7     -31.29083678         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71382739        45067.178    -0.332
   6   2p3/2  3/2  -2   1     -31.29083649        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989302       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38988989        21253.739     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65625030        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624921         -991.347    -0.333
   6   3p1/2 -1/2   1   5      -1.70449750        -5199.853     0.333
   6   3p3/2  1/2  -2   2      -1.65624812          991.234     0.333
   6   3p1/2  1/2   1   2      -1.70449858         5199.966    -0.333
   6   3p3/2  3/2  -2   2      -1.65624703         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314683     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314670      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904603      -180158.062    -0.998
   7   2s1/2  1/2  -1   2     -43.00905208       180158.028     0.998
                                                     -0.034     0.000

   7   2p3/2 -3/2  -2   9     -35.61304173       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304329       -10091.918    -0.333
   7   2p1/2 -1/2   1   5     -36.13333446       -53013.336     0.332
   7   2p3/2  1/2  -2   2     -35.61304486        10092.070     0.333
   7   2p1/2  1/2   1   2     -36.13333292        53013.189    -0.332
   7   2p3/2  3/2  -2   2     -35.61304642        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214689       -25412.101    -1.000
   7   3s1/2  1/2  -1   3      -3.95216236        25412.113     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340782        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341283        -1201.451    -0.333
   7   3p1/2 -1/2   1   5      -2.09496772        -6332.342     0.333
   7   3p3/2  1/2  -2   3      -2.03341783         1201.945     0.333
   7   3p1/2  1/2   1   3      -2.09496269         6331.845    -0.333
   7   3p3/2  3/2  -2   3      -2.03342283         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (S)            -0.022
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851155     -2312161.988    -0.990
   8   1s1/2  1/2  -1   1    -430.21851216      2312161.967     0.990
                                                     -0.021     0.000

   8   2s1/2 -1/2  -1   7     -48.06296976      -209110.590    -0.998
   8   2s1/2  1/2  -1   3     -48.06309886       209109.871     0.998
                                                     -0.719     0.000

   8   2p3/2 -3/2  -2   9     -40.11767017       -35186.867    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770387       -11727.366    -0.333
   8   2p1/2 -1/2   1   5     -40.75133568       -61885.086     0.332
   8   2p3/2  1/2  -2   3     -40.11773758        11730.505     0.333
   8   2p1/2  1/2   1   3     -40.75130272        61882.071    -0.331
   8   2p3/2  3/2  -2   2     -40.11777129        35186.745     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50096926       -29952.154    -1.000
   8   3s1/2  1/2  -1   3      -4.50127195        29952.467     1.000
                                                      0.314    -0.000

   8   3p3/2 -3/2  -2  14      -2.39333696        -4287.694    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343475        -1424.648    -0.337
   8   3p1/2 -1/2   1   5      -2.47031402        -7572.562     0.336
   8   3p3/2  1/2  -2   3      -2.39353279         1433.890     0.330
   8   3p1/2  1/2   1   3      -2.47021553         7563.249    -0.330
   8   3p3/2  3/2  -2   3      -2.39363108         4287.765     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.424
                                      (S)            -0.426
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -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       -0.0321211433
                  INT       -0.0321211433     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000028587
                  INT       -0.0000028587     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000654
                  INT        0.0000000654     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280260925
                  INT       -0.0280260925     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000062831
                  INT       -0.0000062831     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000017963
                  INT       -0.0000017963     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037607
                  INT       -0.0032037607     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000588939
                  INT       -0.0000588939     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011923
                  INT        0.0000011923     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032970
                  INT        0.0133032970     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000711799
                  INT       -0.0000711799     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000055
                  INT       -0.0000000055     RAT   1.0000000005
 IT   5  charge   DNS       -0.0326983908
                  INT       -0.0326983908     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000029008
                  INT       -0.0000029008     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000139
                  INT       -0.0000000139     RAT   1.0000000059
 IT   6  charge   DNS       -0.0482349845
                  INT       -0.0482349845     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000149071
                  INT       -0.0000149071     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003435
                  INT        0.0000003435     RAT   0.9999999999
 IT   7  charge   DNS       -0.0396105103
                  INT       -0.0396105103     RAT   1.0000000000
 IT   7  spin     DNS        0.0000015101
                  INT        0.0000015101     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011431
                  INT       -0.0000011431     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179197
                  INT       -0.0221179197     RAT   1.0000000000
 IT   8  spin     DNS        0.0001094476
                  INT        0.0001094476     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000055300
                  INT       -0.0000055300     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997239
 <SCF>:     TOTDOSEF    31.3324808075  TOTDOSEFX   31.3324808075

 <CHRDNS>:  TOTNOS       8.9999997239  DQ          -0.0000002761
 <CHRDNS>:  TOTDOS      31.3324808075  TOTDOSX     31.3324808075


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000028 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873709


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0005  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0109  -0.0002   0.00052 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0113  -0.0002   0.00051 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.10 s      0.09
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0065  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0010   0.00022  0.00001    -0.09 v+c    0.00
 E_band         2.86275299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.1889   4.5998    0.0040  -0.0018  -0.00042  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0039  -0.0019  -0.00042  0.00002    -0.13 v+c    0.04
 E_band         3.49914966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0001  -0.00018  0.00000     0.00 cor    0.01
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.01
 E_band         2.16561769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0073   0.0003  -0.00022 -0.00001    -0.00 cor   -0.02
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0075   0.0002  -0.00022 -0.00001     0.01 v+c   -0.01
 E_band         2.80905308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.24 s     -0.43
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0064   0.0042   0.00150 -0.00006    -0.04 cor   -0.42
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0065   0.0042   0.00150 -0.00006     0.21 v+c   -0.22
 E_band         3.45958596 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608349 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679438717894     
 <SCF>:   QEL    21.898326181035596     
 <SCF>:   QEL    22.991718872209624     
 <SCF>:   QEL    24.070928305238837     
 <SCF>:   QEL    13.009002089972451     
 <SCF>:   QEL    21.932543962997016     
 <SCF>:   QEL    23.023729130983877     
 <SCF>:   QEL    24.104152991423440     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.9971D-06     B =  4.6217D-07
     rms-error for type  2:  V =  8.4979D-07     B =  2.0671D-06
     rms-error for type  3:  V =  3.7176D-06     B =  6.4255D-06
     rms-error for type  4:  V =  2.1136D-06     B =  2.4463D-06
     rms-error for type  5:  V =  2.8080D-06     B =  7.6525D-07
     rms-error for type  6:  V =  9.5335D-07     B =  2.4921D-06
     rms-error for type  7:  V =  5.2435D-07     B =  5.4852D-06
     rms-error for type  8:  V =  2.7842D-06     B =  1.4821D-05
     iter. 130     average:  V =  3.9971D-06     B =  1.4821D-05

     execution time for last iteration        11.937 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 130 ERR 0.400E-05 0.148E-04 EF  0.69874  0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929899      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38929858       345271.877     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230237       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230192        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307498        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307480        -1181.423    -0.333
   1   2p1/2 -1/2   1   6      -3.99540028        -6005.747     0.333
   1   2p3/2  1/2  -2   2      -3.96307462         1181.390     0.333
   1   2p1/2  1/2   1   2      -3.99540046         6005.779    -0.333
   1   2p3/2  3/2  -2   2      -3.96307444         3544.220     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    -355.62506978     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62506972      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584182      -154129.712    -0.999
   2   2s1/2  1/2  -1   2     -38.13583785       154129.734     0.999
                                                      0.021    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867333       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867228        -8615.520    -0.333
   2   2p1/2 -1/2   1   5     -31.69167071       -45067.930     0.332
   2   2p3/2  1/2  -2   6     -31.26867123         8615.413     0.333
   2   2p1/2  1/2   1   2     -31.69167174        45068.034    -0.332
   2   2p3/2  3/2  -2   2     -31.26867018        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275446       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274299        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060872        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060496         -989.269    -0.333
   2   3p1/2 -1/2   1   5      -1.68871502        -5188.380     0.333
   2   3p3/2  1/2  -2   3      -1.64060120          988.879     0.333
   2   3p1/2  1/2   1   3      -1.68871879         5188.772    -0.333
   2   3p3/2  3/2  -2   3      -1.64059744         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353653     -2023733.334    -0.991
   3   1s1/2  1/2  -1   1    -392.03353638      2023733.337     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894145      -180157.892    -0.998
   3   2s1/2  1/2  -1   2     -42.98891861       180158.017     0.998
                                                      0.126    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299814       -30276.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299214       -10092.323    -0.333
   3   2p1/2 -1/2   1   5     -36.11327832       -53013.187     0.332
   3   2p3/2  1/2  -2   2     -35.59298615        10091.739     0.333
   3   2p1/2  1/2   1   2     -36.11328419        53013.750    -0.332
   3   2p3/2  3/2  -2   2     -35.59298015        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549929       -25390.297    -1.000
   3   3s1/2  1/2  -1   3      -3.93543996        25390.258     1.000
                                                     -0.039     0.000

   3   3p3/2 -3/2  -2  14      -2.01780166        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778230        -1200.883    -0.332
   3   3p1/2 -1/2   1   5      -2.07920379        -6322.094     0.332
   3   3p3/2  1/2  -2   3      -2.01776295         1198.972     0.334
   3   3p1/2  1/2   1   3      -2.07922320         6324.015    -0.334
   3   3p3/2  3/2  -2   3      -2.01774362         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000017

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577243     -2312159.715    -0.990
   4   1s1/2  1/2  -1   1    -430.20577199      2312159.724     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107092      -209109.030    -0.998
   4   2s1/2  1/2  -1   2     -48.05101629       209109.333     0.998
                                                      0.303    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569894       -35186.520    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568466       -11729.513    -0.333
   4   2p1/2 -1/2   1   5     -40.73926354       -61882.481     0.332
   4   2p3/2  1/2  -2   3     -40.10567038        11728.184     0.333
   4   2p1/2  1/2   1   3     -40.73927751        61883.759    -0.332
   4   2p3/2  3/2  -2   2     -40.10565609        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056620       -29940.892    -1.000
   4   3s1/2  1/2  -1   3      -4.49043777        29940.761     1.000
                                                     -0.130     0.000

   4   3p3/2 -3/2  -2  14      -2.38351131        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346964        -1430.191    -0.332
   4   3p1/2 -1/2   1   5      -2.46014178        -7560.782     0.332
   4   3p3/2  1/2  -2   3      -2.38342801         1426.266     0.335
   4   3p1/2  1/2   1   3      -2.46018360         7564.736    -0.334
   4   3p3/2  3/2  -2   3      -2.38338642         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.181
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873274      -345274.860    -0.997
   5   1s1/2  1/2  -1   1    -109.40873285       345274.861     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666448       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666453        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758195        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758197        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993275        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758198         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993274         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758200         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568164     -1761353.913    -0.992
   6   1s1/2  1/2  -1   1    -355.64568143      1761353.914     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818649      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818591       154128.831     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083693       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083675        -8615.323    -0.333
   6   2p1/2 -1/2   1   5     -31.71382689       -45067.154     0.332
   6   2p3/2  1/2  -2   7     -31.29083657         8615.305     0.333
   6   2p1/2  1/2   1   2     -31.71382707        45067.173    -0.332
   6   2p3/2  3/2  -2   1     -31.29083639        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989243       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989050        21253.739     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624971        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624902         -991.326    -0.333
   6   3p1/2 -1/2   1   5      -1.70449771        -5199.874     0.333
   6   3p3/2  1/2  -2   2      -1.65624833          991.254     0.333
   6   3p1/2  1/2   1   2      -1.70449839         5199.945    -0.333
   6   3p3/2  3/2  -2   2      -1.65624764         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314649     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314636      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904536      -180158.064    -0.998
   7   2s1/2  1/2  -1   2     -43.00905226       180158.025     0.998
                                                     -0.039     0.000

   7   2p3/2 -3/2  -2   9     -35.61304112       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304291       -10091.907    -0.333
   7   2p1/2 -1/2   1   5     -36.13333430       -53013.347     0.332
   7   2p3/2  1/2  -2   2     -35.61304471        10092.081     0.333
   7   2p1/2  1/2   1   2     -36.13333255        53013.179    -0.332
   7   2p3/2  3/2  -2   2     -35.61304650        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214579       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216349        25412.114     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340675        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341248        -1201.415    -0.333
   7   3p1/2 -1/2   1   5      -2.09496810        -6332.378     0.333
   7   3p3/2  1/2  -2   3      -2.03341821         1201.981     0.333
   7   3p1/2  1/2   1   3      -2.09496235         6331.809    -0.333
   7   3p3/2  3/2  -2   3      -2.03342394         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851210     -2312161.989    -0.990
   8   1s1/2  1/2  -1   1    -430.21851270      2312161.968     0.990
                                                     -0.020     0.000

   8   2s1/2 -1/2  -1   7     -48.06297146      -209110.581    -0.998
   8   2s1/2  1/2  -1   3     -48.06309743       209109.880     0.998
                                                     -0.701     0.000

   8   2p3/2 -3/2  -2   9     -40.11767156       -35186.866    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770445       -11727.404    -0.333
   8   2p1/2 -1/2   1   5     -40.75133544       -61885.050     0.332
   8   2p3/2  1/2  -2   3     -40.11773734        11730.467     0.333
   8   2p1/2  1/2   1   3     -40.75130328        61882.108    -0.331
   8   2p3/2  3/2  -2   2     -40.11777023        35186.747     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50097297       -29952.158    -1.000
   8   3s1/2  1/2  -1   3      -4.50126830        29952.464     1.000
                                                      0.306    -0.000

   8   3p3/2 -3/2  -2  14      -2.39334055        -4287.695    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343597        -1424.759    -0.337
   8   3p1/2 -1/2   1   5      -2.47031284        -7572.451     0.336
   8   3p3/2  1/2  -2   3      -2.39353163         1433.777     0.330
   8   3p1/2  1/2   1   3      -2.47021674         7563.363    -0.330
   8   3p3/2  3/2  -2   3      -2.39362753         4287.764     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.414
                                      (S)            -0.416
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000028


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211442
                  INT       -0.0321211442     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000027917
                  INT       -0.0000027917     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000650
                  INT        0.0000000650     RAT   1.0000000002
 IT   2  charge   DNS       -0.0280260782
                  INT       -0.0280260782     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000060451
                  INT       -0.0000060451     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000017459
                  INT       -0.0000017459     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037543
                  INT       -0.0032037543     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000575737
                  INT       -0.0000575737     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011735
                  INT        0.0000011735     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032903
                  INT        0.0133032903     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000704796
                  INT       -0.0000704796     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000258
                  INT       -0.0000000258     RAT   1.0000000048
 IT   5  charge   DNS       -0.0326983902
                  INT       -0.0326983902     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000028270
                  INT       -0.0000028270     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000111
                  INT       -0.0000000111     RAT   0.9999999988
 IT   6  charge   DNS       -0.0482349853
                  INT       -0.0482349853     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000144269
                  INT       -0.0000144269     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003467
                  INT        0.0000003467     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105123
                  INT       -0.0396105123     RAT   1.0000000000
 IT   7  spin     DNS        0.0000022943
                  INT        0.0000022943     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011534
                  INT       -0.0000011534     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179265
                  INT       -0.0221179265     RAT   1.0000000000
 IT   8  spin     DNS        0.0001074990
                  INT        0.0001074990     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000054211
                  INT       -0.0000054211     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000362
 <SCF>:     TOTDOSEF    31.3324782065  TOTDOSEFX   31.3324782065

 <CHRDNS>:  TOTNOS       9.0000000362  DQ           0.0000000362
 <CHRDNS>:  TOTDOS      31.3324782065  TOTDOSX     31.3324782065


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873709


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0005  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0108  -0.0002   0.00050 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0111  -0.0002   0.00050 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0066  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0068  -0.0009   0.00022  0.00001    -0.09 v+c    0.00
 E_band         2.86275302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0041  -0.0018  -0.00044  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0040  -0.0019  -0.00044  0.00002    -0.14 v+c    0.05
 E_band         3.49914961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001 -0.00000     0.02 v+c    0.02
 E_band         1.26768272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00019  0.00000    -0.01 v+c   -0.01
 E_band         2.16561777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0073   0.0003  -0.00022 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0074   0.0003  -0.00022 -0.00001     0.01 v+c   -0.02
 E_band         2.80905317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.24 s     -0.42
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0063   0.0041   0.00146 -0.00005    -0.04 cor   -0.41
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0064   0.0041   0.00146 -0.00005     0.20 v+c   -0.21
 E_band         3.45958606 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608354 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679259569893     
 <SCF>:   QEL    21.898326168125649     
 <SCF>:   QEL    22.991718924118576     
 <SCF>:   QEL    24.070928220206564     
 <SCF>:   QEL    13.009001779917492     
 <SCF>:   QEL    21.932544078935560     
 <SCF>:   QEL    23.023729231114920     
 <SCF>:   QEL    24.104153173776648     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.4606D-06     B =  5.7443D-07
     rms-error for type  2:  V =  6.2172D-07     B =  3.7992D-06
     rms-error for type  3:  V =  2.5412D-06     B =  4.0160D-06
     rms-error for type  4:  V =  2.3881D-06     B =  1.4036D-06
     rms-error for type  5:  V =  3.1917D-06     B =  3.5974D-07
     rms-error for type  6:  V =  8.0105D-07     B =  9.0061D-07
     rms-error for type  7:  V =  6.8320D-07     B =  3.1931D-06
     rms-error for type  8:  V =  1.5511D-06     B =  1.3912D-05
     iter. 131     average:  V =  3.4606D-06     B =  1.3912D-05

     execution time for last iteration        11.982 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 131 ERR 0.346E-05 0.139E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033537     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766664     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645681     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389891     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053146     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133333
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929886      -345271.876    -0.997
   1   1s1/2  1/2  -1   2    -109.38929846       345271.877     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230232       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230188        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307493        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307476        -1181.423    -0.333
   1   2p1/2 -1/2   1   6      -3.99540024        -6005.747     0.333
   1   2p3/2  1/2  -2   2      -3.96307458         1181.390     0.333
   1   2p1/2  1/2   1   2      -3.99540042         6005.779    -0.333
   1   2p3/2  3/2  -2   2      -3.96307441         3544.220     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    -355.62506987     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62506982      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584185      -154129.712    -0.999
   2   2s1/2  1/2  -1   2     -38.13583785       154129.734     0.999
                                                      0.022    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867337       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867231        -8615.521    -0.333
   2   2p1/2 -1/2   1   5     -31.69167073       -45067.929     0.332
   2   2p3/2  1/2  -2   6     -31.26867125         8615.412     0.333
   2   2p1/2  1/2   1   2     -31.69167176        45068.034    -0.332
   2   2p3/2  3/2  -2   2     -31.26867019        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275453       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274293        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060879        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060499         -989.272    -0.333
   2   3p1/2 -1/2   1   5      -1.68871501        -5188.378     0.333
   2   3p3/2  1/2  -2   3      -1.64060119          988.877     0.333
   2   3p1/2  1/2   1   3      -1.68871882         5188.774    -0.333
   2   3p3/2  3/2  -2   3      -1.64059739         2967.222     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:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353665     -2023733.334    -0.991
   3   1s1/2  1/2  -1   1    -392.03353650      2023733.337     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894131      -180157.892    -0.998
   3   2s1/2  1/2  -1   2     -42.98891876       180158.016     0.998
                                                      0.124    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299805       -30276.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299213       -10092.320    -0.333
   3   2p1/2 -1/2   1   5     -36.11327838       -53013.191     0.332
   3   2p3/2  1/2  -2   2     -35.59298621        10091.742     0.333
   3   2p1/2  1/2   1   2     -36.11328418        53013.747    -0.332
   3   2p3/2  3/2  -2   2     -35.59298028        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549892       -25390.297    -1.000
   3   3s1/2  1/2  -1   3      -3.93544034        25390.258     1.000
                                                     -0.039     0.000

   3   3p3/2 -3/2  -2  14      -2.01780130        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778218        -1200.871    -0.332
   3   3p1/2 -1/2   1   5      -2.07920392        -6322.106     0.332
   3   3p3/2  1/2  -2   3      -2.01776308         1198.984     0.334
   3   3p1/2  1/2   1   3      -2.07922308         6324.002    -0.334
   3   3p3/2  3/2  -2   3      -2.01774399         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000017

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577252     -2312159.715    -0.990
   4   1s1/2  1/2  -1   1    -430.20577208      2312159.724     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107109      -209109.029    -0.998
   4   2s1/2  1/2  -1   2     -48.05101611       209109.334     0.998
                                                      0.305    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569908       -35186.520    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568471       -11729.518    -0.333
   4   2p1/2 -1/2   1   5     -40.73926350       -61882.477     0.332
   4   2p3/2  1/2  -2   3     -40.10567033        11728.179     0.333
   4   2p1/2  1/2   1   3     -40.73927755        61883.763    -0.332
   4   2p3/2  3/2  -2   2     -40.10565596        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056663       -29940.892    -1.000
   4   3s1/2  1/2  -1   3      -4.49043737        29940.761     1.000
                                                     -0.131     0.000

   4   3p3/2 -3/2  -2  14      -2.38351172        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346978        -1430.204    -0.332
   4   3p1/2 -1/2   1   5      -2.46014166        -7560.769     0.332
   4   3p3/2  1/2  -2   3      -2.38342789         1426.253     0.335
   4   3p1/2  1/2   1   3      -2.46018374         7564.749    -0.334
   4   3p3/2  3/2  -2   3      -2.38338604         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.182
                                      (S)             0.183
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873263      -345274.860    -0.997
   5   1s1/2  1/2  -1   1    -109.40873274       345274.860     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666445       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666451        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758192        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758194        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993273        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758196         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993271         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758197         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568158     -1761353.913    -0.992
   6   1s1/2  1/2  -1   1    -355.64568137      1761353.914     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818641      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818595       154128.831     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083686       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083671        -8615.322    -0.333
   6   2p1/2 -1/2   1   5     -31.71382688       -45067.156     0.332
   6   2p3/2  1/2  -2   7     -31.29083656         8615.306     0.333
   6   2p1/2  1/2   1   2     -31.71382703        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083641        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989227       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989069        21253.739     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624955        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624898         -991.320    -0.333
   6   3p1/2 -1/2   1   5      -1.70449778        -5199.880     0.333
   6   3p3/2  1/2  -2   2      -1.65624840          991.260     0.333
   6   3p1/2  1/2   1   2      -1.70449835         5199.939    -0.333
   6   3p3/2  3/2  -2   2      -1.65624783         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314644     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314632      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904518      -180158.064    -0.998
   7   2s1/2  1/2  -1   2     -43.00905237       180158.024     0.998
                                                     -0.040     0.000

   7   2p3/2 -3/2  -2   9     -35.61304098       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304284       -10091.903    -0.333
   7   2p1/2 -1/2   1   5     -36.13333430       -53013.350     0.332
   7   2p3/2  1/2  -2   2     -35.61304470        10092.085     0.333
   7   2p1/2  1/2   1   2     -36.13333248        53013.175    -0.332
   7   2p3/2  3/2  -2   2     -35.61304657        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214544       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216386        25412.114     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340640        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341237        -1201.403    -0.333
   7   3p1/2 -1/2   1   5      -2.09496822        -6332.390     0.333
   7   3p3/2  1/2  -2   3      -2.03341834         1201.993     0.333
   7   3p1/2  1/2   1   3      -2.09496224         6331.797    -0.333
   7   3p3/2  3/2  -2   3      -2.03342430         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.027
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851219     -2312161.989    -0.990
   8   1s1/2  1/2  -1   1    -430.21851279      2312161.968     0.990
                                                     -0.020     0.000

   8   2s1/2 -1/2  -1   7     -48.06297203      -209110.578    -0.998
   8   2s1/2  1/2  -1   3     -48.06309691       209109.883     0.998
                                                     -0.695     0.000

   8   2p3/2 -3/2  -2   9     -40.11767201       -35186.865    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770461       -11727.418    -0.333
   8   2p1/2 -1/2   1   5     -40.75133533       -61885.037     0.332
   8   2p3/2  1/2  -2   3     -40.11773722        11730.454     0.333
   8   2p1/2  1/2   1   3     -40.75130345        61882.121    -0.331
   8   2p3/2  3/2  -2   2     -40.11776983        35186.748     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50097425       -29952.160    -1.000
   8   3s1/2  1/2  -1   3      -4.50126704        29952.463     1.000
                                                      0.303    -0.000

   8   3p3/2 -3/2  -2  14      -2.39334179        -4287.695    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343639        -1424.797    -0.336
   8   3p1/2 -1/2   1   5      -2.47031243        -7572.412     0.336
   8   3p3/2  1/2  -2   3      -2.39353123         1433.738     0.330
   8   3p1/2  1/2   1   3      -2.47021716         7563.403    -0.330
   8   3p3/2  3/2  -2   3      -2.39362630         4287.764     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.411
                                      (S)            -0.413
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000028


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211441
                  INT       -0.0321211441     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000027673
                  INT       -0.0000027673     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000648
                  INT        0.0000000648     RAT   0.9999999997
 IT   2  charge   DNS       -0.0280260729
                  INT       -0.0280260729     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000059597
                  INT       -0.0000059597     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000017290
                  INT       -0.0000017290     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037527
                  INT       -0.0032037527     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000571214
                  INT       -0.0000571214     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011672
                  INT        0.0000011672     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032912
                  INT        0.0133032912     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000702165
                  INT       -0.0000702165     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000326
                  INT       -0.0000000326     RAT   0.9999999997
 IT   5  charge   DNS       -0.0326983900
                  INT       -0.0326983900     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000028013
                  INT       -0.0000028013     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000102
                  INT       -0.0000000102     RAT   1.0000000020
 IT   6  charge   DNS       -0.0482349850
                  INT       -0.0482349850     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000142632
                  INT       -0.0000142632     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003479
                  INT        0.0000003479     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105147
                  INT       -0.0396105147     RAT   1.0000000000
 IT   7  spin     DNS        0.0000025565
                  INT        0.0000025565     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011563
                  INT       -0.0000011563     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179300
                  INT       -0.0221179300     RAT   1.0000000000
 IT   8  spin     DNS        0.0001068192
                  INT        0.0001068192     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000053828
                  INT       -0.0000053828     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001141
 <SCF>:     TOTDOSEF    31.3324775584  TOTDOSEFX   31.3324775584

 <CHRDNS>:  TOTNOS       9.0000001141  DQ           0.0000001141
 <CHRDNS>:  TOTDOS      31.3324775584  TOTDOSX     31.3324775584


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000011 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873709


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0005  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0107  -0.0002   0.00050 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0111  -0.0002   0.00050 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300463 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0066  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0068  -0.0009   0.00022  0.00001    -0.09 v+c    0.00
 E_band         2.86275299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0042  -0.0018  -0.00044  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0040  -0.0019  -0.00044  0.00002    -0.14 v+c    0.05
 E_band         3.49914966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.26768271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00019  0.00000    -0.01 v+c   -0.01
 E_band         2.16561780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0073   0.0003  -0.00022 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0074   0.0003  -0.00022 -0.00001     0.01 v+c   -0.02
 E_band         2.80905313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.24 s     -0.41
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0063   0.0040   0.00145 -0.00005    -0.04 cor   -0.41
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0064   0.0041   0.00145 -0.00005     0.20 v+c   -0.21
 E_band         3.45958604 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608353 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679185279593     
 <SCF>:   QEL    21.898326216213150     
 <SCF>:   QEL    22.991718883362761     
 <SCF>:   QEL    24.070928345697190     
 <SCF>:   QEL    13.009001774148636     
 <SCF>:   QEL    21.932544132000096     
 <SCF>:   QEL    23.023729161456970     
 <SCF>:   QEL    24.104153171644128     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  2.9774D-06     B =  8.0556D-07
     rms-error for type  2:  V =  7.9909D-07     B =  4.2755D-06
     rms-error for type  3:  V =  3.0568D-06     B =  3.3309D-06
     rms-error for type  4:  V =  9.7730D-07     B =  1.2239D-06
     rms-error for type  5:  V =  3.2910D-06     B =  2.6048D-07
     rms-error for type  6:  V =  6.4973D-07     B =  1.8212D-06
     rms-error for type  7:  V =  1.0508D-06     B =  2.4727D-06
     rms-error for type  8:  V =  1.6119D-06     B =  1.3575D-05
     iter. 132     average:  V =  3.2910D-06     B =  1.3575D-05

     execution time for last iteration        11.931 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 132 ERR 0.329E-05 0.136E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929895      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38929855       345271.877     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230234       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230190        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307494        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307477        -1181.422    -0.333
   1   2p1/2 -1/2   1   6      -3.99540026        -6005.747     0.333
   1   2p3/2  1/2  -2   2      -3.96307460         1181.391     0.333
   1   2p1/2  1/2   1   2      -3.99540043         6005.779    -0.333
   1   2p3/2  3/2  -2   2      -3.96307442         3544.220     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    -355.62506981     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62506976      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584189      -154129.712    -0.999
   2   2s1/2  1/2  -1   2     -38.13583792       154129.734     0.999
                                                      0.022    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867340       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867235        -8615.520    -0.333
   2   2p1/2 -1/2   1   5     -31.69167077       -45067.930     0.332
   2   2p3/2  1/2  -2   6     -31.26867130         8615.413     0.333
   2   2p1/2  1/2   1   2     -31.69167180        45068.034    -0.332
   2   2p3/2  3/2  -2   2     -31.26867024        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275451       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274301        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060877        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060500         -989.270    -0.333
   2   3p1/2 -1/2   1   5      -1.68871505        -5188.380     0.333
   2   3p3/2  1/2  -2   3      -1.64060123          988.878     0.333
   2   3p1/2  1/2   1   3      -1.68871883         5188.772    -0.333
   2   3p3/2  3/2  -2   3      -1.64059746         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353643     -2023733.334    -0.991
   3   1s1/2  1/2  -1   1    -392.03353628      2023733.337     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894124      -180157.892    -0.998
   3   2s1/2  1/2  -1   2     -42.98891878       180158.016     0.998
                                                      0.123    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299796       -30276.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299207       -10092.318    -0.333
   3   2p1/2 -1/2   1   5     -36.11327834       -53013.192     0.332
   3   2p3/2  1/2  -2   2     -35.59298617        10091.744     0.333
   3   2p1/2  1/2   1   2     -36.11328412        53013.746    -0.332
   3   2p3/2  3/2  -2   2     -35.59298028        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549880       -25390.297    -1.000
   3   3s1/2  1/2  -1   3      -3.93544048        25390.258     1.000
                                                     -0.039     0.000

   3   3p3/2 -3/2  -2  14      -2.01780118        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778215        -1200.867    -0.332
   3   3p1/2 -1/2   1   5      -2.07920398        -6322.111     0.332
   3   3p3/2  1/2  -2   3      -2.01776314         1198.988     0.334
   3   3p1/2  1/2   1   3      -2.07922305         6323.998    -0.334
   3   3p3/2  3/2  -2   3      -2.01774413         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000017

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577236     -2312159.715    -0.990
   4   1s1/2  1/2  -1   1    -430.20577193      2312159.724     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107111      -209109.028    -0.998
   4   2s1/2  1/2  -1   2     -48.05101607       209109.334     0.998
                                                      0.306    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569909       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568469       -11729.518    -0.333
   4   2p1/2 -1/2   1   5     -40.73926347       -61882.476     0.332
   4   2p3/2  1/2  -2   3     -40.10567030        11728.178     0.333
   4   2p1/2  1/2   1   3     -40.73927754        61883.763    -0.332
   4   2p3/2  3/2  -2   2     -40.10565592        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056670       -29940.892    -1.000
   4   3s1/2  1/2  -1   3      -4.49043730        29940.761     1.000
                                                     -0.131     0.000

   4   3p3/2 -3/2  -2  14      -2.38351179        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346980        -1430.206    -0.332
   4   3p1/2 -1/2   1   5      -2.46014164        -7560.767     0.332
   4   3p3/2  1/2  -2   3      -2.38342786         1426.251     0.335
   4   3p1/2  1/2   1   3      -2.46018376         7564.751    -0.334
   4   3p3/2  3/2  -2   3      -2.38338597         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.183
                                      (S)             0.183
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873283      -345274.860    -0.997
   5   1s1/2  1/2  -1   1    -109.40873295       345274.861     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666455       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666461        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758202        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758204        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993283        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758205         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993281         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758207         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568188     -1761353.913    -0.992
   6   1s1/2  1/2  -1   1    -355.64568167      1761353.914     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818657      -154128.829    -0.999
   6   2s1/2  1/2  -1   2     -38.15818611       154128.831     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083703       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083688        -8615.322    -0.333
   6   2p1/2 -1/2   1   5     -31.71382705       -45067.156     0.332
   6   2p3/2  1/2  -2   7     -31.29083674         8615.306     0.333
   6   2p1/2  1/2   1   2     -31.71382720        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083658        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989229       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989073        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624957        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624900         -991.320    -0.333
   6   3p1/2 -1/2   1   5      -1.70449781        -5199.880     0.333
   6   3p3/2  1/2  -2   2      -1.65624843          991.261     0.333
   6   3p1/2  1/2   1   2      -1.70449837         5199.939    -0.333
   6   3p3/2  3/2  -2   2      -1.65624786         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314667     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314655      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904529      -180158.065    -0.998
   7   2s1/2  1/2  -1   2     -43.00905255       180158.024     0.998
                                                     -0.041     0.000

   7   2p3/2 -3/2  -2   9     -35.61304110       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304299       -10091.902    -0.333
   7   2p1/2 -1/2   1   5     -36.13333446       -53013.351     0.332
   7   2p3/2  1/2  -2   2     -35.61304487        10092.086     0.333
   7   2p1/2  1/2   1   2     -36.13333262        53013.174    -0.332
   7   2p3/2  3/2  -2   2     -35.61304675        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214537       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216398        25412.114     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340633        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341236        -1201.400    -0.333
   7   3p1/2 -1/2   1   5      -2.09496828        -6332.393     0.333
   7   3p3/2  1/2  -2   3      -2.03341839         1201.996     0.333
   7   3p1/2  1/2   1   3      -2.09496223         6331.794    -0.333
   7   3p3/2  3/2  -2   3      -2.03342442         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851191     -2312161.988    -0.990
   8   1s1/2  1/2  -1   1    -430.21851251      2312161.968     0.990
                                                     -0.020     0.000

   8   2s1/2 -1/2  -1   7     -48.06297215      -209110.577    -0.998
   8   2s1/2  1/2  -1   3     -48.06309657       209109.884     0.998
                                                     -0.693     0.000

   8   2p3/2 -3/2  -2   9     -40.11767207       -35186.865    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770455       -11727.423    -0.333
   8   2p1/2 -1/2   1   5     -40.75133515       -61885.032     0.332
   8   2p3/2  1/2  -2   3     -40.11773703        11730.448     0.333
   8   2p1/2  1/2   1   3     -40.75130338        61882.126    -0.331
   8   2p3/2  3/2  -2   2     -40.11776952        35186.748     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50097479       -29952.160    -1.000
   8   3s1/2  1/2  -1   3      -4.50126650        29952.462     1.000
                                                      0.302    -0.000

   8   3p3/2 -3/2  -2  14      -2.39334232        -4287.696    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343657        -1424.813    -0.336
   8   3p1/2 -1/2   1   5      -2.47031225        -7572.395     0.336
   8   3p3/2  1/2  -2   3      -2.39353106         1433.721     0.330
   8   3p1/2  1/2   1   3      -2.47021733         7563.419    -0.330
   8   3p3/2  3/2  -2   3      -2.39362578         4287.764     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.409
                                      (S)            -0.411
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000028


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211445
                  INT       -0.0321211445     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000027545
                  INT       -0.0000027545     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000646
                  INT        0.0000000646     RAT   1.0000000006
 IT   2  charge   DNS       -0.0280260653
                  INT       -0.0280260653     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000059165
                  INT       -0.0000059165     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000017228
                  INT       -0.0000017228     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037484
                  INT       -0.0032037484     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000569395
                  INT       -0.0000569395     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011648
                  INT        0.0000011648     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032854
                  INT        0.0133032854     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000700584
                  INT       -0.0000700584     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000350
                  INT       -0.0000000350     RAT   0.9999999987
 IT   5  charge   DNS       -0.0326983904
                  INT       -0.0326983904     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000027900
                  INT       -0.0000027900     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000099
                  INT       -0.0000000099     RAT   0.9999999987
 IT   6  charge   DNS       -0.0482349852
                  INT       -0.0482349852     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000141990
                  INT       -0.0000141990     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003487
                  INT        0.0000003487     RAT   0.9999999999
 IT   7  charge   DNS       -0.0396105140
                  INT       -0.0396105140     RAT   1.0000000000
 IT   7  spin     DNS        0.0000026481
                  INT        0.0000026481     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011559
                  INT       -0.0000011559     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179304
                  INT       -0.0221179304     RAT   1.0000000000
 IT   8  spin     DNS        0.0001065189
                  INT        0.0001065189     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000053652
                  INT       -0.0000053652     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003200
 <SCF>:     TOTDOSEF    31.3324758501  TOTDOSEFX   31.3324758501

 <CHRDNS>:  TOTNOS       9.0000003200  DQ           0.0000003200
 <CHRDNS>:  TOTDOS      31.3324758501  TOTDOSX     31.3324758501


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000032 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873708


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633    0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0107  -0.0002   0.00050 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0110  -0.0002   0.00050 -0.00001    -0.05 v+c   -0.03
 E_band         2.21300461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0065  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0009   0.00022  0.00001    -0.09 v+c    0.00
 E_band         2.86275300 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0042  -0.0018  -0.00045  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0041  -0.0019  -0.00045  0.00002    -0.14 v+c    0.05
 E_band         3.49914948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.26768271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0042  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00019  0.00000    -0.01 v+c   -0.01
 E_band         2.16561778 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0072   0.0003  -0.00022 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0074   0.0003  -0.00022 -0.00001     0.01 v+c   -0.02
 E_band         2.80905314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.24 s     -0.41
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0063   0.0040   0.00144 -0.00005    -0.04 cor   -0.41
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0064   0.0041   0.00144 -0.00005     0.20 v+c   -0.21
 E_band         3.45958602 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608345 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679131416975     
 <SCF>:   QEL    21.898326231147689     
 <SCF>:   QEL    22.991719002480146     
 <SCF>:   QEL    24.070928133353409     
 <SCF>:   QEL    13.009001856108201     
 <SCF>:   QEL    21.932544136054936     
 <SCF>:   QEL    23.023729250079153     
 <SCF>:   QEL    24.104153238029411     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  2.6877D-06     B =  7.8347D-07
     rms-error for type  2:  V =  1.2531D-06     B =  4.1624D-06
     rms-error for type  3:  V =  1.0711D-06     B =  3.2544D-06
     rms-error for type  4:  V =  2.7662D-06     B =  1.0125D-06
     rms-error for type  5:  V =  2.7059D-06     B =  2.8434D-07
     rms-error for type  6:  V =  7.6579D-07     B =  1.7520D-06
     rms-error for type  7:  V =  7.7492D-07     B =  2.3315D-06
     rms-error for type  8:  V =  1.3455D-06     B =  1.3373D-05
     iter. 133     average:  V =  2.7662D-06     B =  1.3373D-05

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 133 ERR 0.277E-05 0.134E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408733     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713827
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929905      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38929865       345271.877     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230235       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230191        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307495        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307478        -1181.422    -0.333
   1   2p1/2 -1/2   1   6      -3.99540027        -6005.747     0.333
   1   2p3/2  1/2  -2   2      -3.96307461         1181.391     0.333
   1   2p1/2  1/2   1   2      -3.99540044         6005.779    -0.333
   1   2p3/2  3/2  -2   2      -3.96307443         3544.220     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    -355.62506974     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62506969      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584195      -154129.712    -0.999
   2   2s1/2  1/2  -1   2     -38.13583801       154129.734     0.999
                                                      0.021    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867344       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867240        -8615.520    -0.333
   2   2p1/2 -1/2   1   5     -31.69167084       -45067.930     0.332
   2   2p3/2  1/2  -2   6     -31.26867136         8615.413     0.333
   2   2p1/2  1/2   1   2     -31.69167186        45068.033    -0.332
   2   2p3/2  3/2  -2   2     -31.26867032        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275450       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274310        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060874        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060501         -989.268    -0.333
   2   3p1/2 -1/2   1   5      -1.68871510        -5188.382     0.333
   2   3p3/2  1/2  -2   3      -1.64060128          988.880     0.333
   2   3p1/2  1/2   1   3      -1.68871884         5188.771    -0.333
   2   3p3/2  3/2  -2   3      -1.64059754         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353613     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353599      2023733.336     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894106      -180157.893    -0.998
   3   2s1/2  1/2  -1   2     -42.98891887       180158.015     0.998
                                                      0.122    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299779       -30276.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299196       -10092.315    -0.333
   3   2p1/2 -1/2   1   5     -36.11327830       -53013.195     0.332
   3   2p3/2  1/2  -2   2     -35.59298613        10091.747     0.333
   3   2p1/2  1/2   1   2     -36.11328401        53013.742    -0.332
   3   2p3/2  3/2  -2   2     -35.59298031        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549847       -25390.297    -1.000
   3   3s1/2  1/2  -1   3      -3.93544083        25390.258     1.000
                                                     -0.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01780086        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778205        -1200.856    -0.332
   3   3p1/2 -1/2   1   5      -2.07920409        -6322.122     0.332
   3   3p3/2  1/2  -2   3      -2.01776326         1198.999     0.334
   3   3p1/2  1/2   1   3      -2.07922295         6323.987    -0.334
   3   3p3/2  3/2  -2   3      -2.01774447         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000017

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577218     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20577175      2312159.723     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107123      -209109.028    -0.998
   4   2s1/2  1/2  -1   2     -48.05101598       209109.334     0.998
                                                      0.307    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569917       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568472       -11729.521    -0.333
   4   2p1/2 -1/2   1   5     -40.73926344       -61882.473     0.332
   4   2p3/2  1/2  -2   3     -40.10567027        11728.176     0.333
   4   2p1/2  1/2   1   3     -40.73927756        61883.766    -0.332
   4   2p3/2  3/2  -2   2     -40.10565583        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056696       -29940.892    -1.000
   4   3s1/2  1/2  -1   3      -4.49043707        29940.760     1.000
                                                     -0.132     0.000

   4   3p3/2 -3/2  -2  14      -2.38351205        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346990        -1430.213    -0.332
   4   3p1/2 -1/2   1   5      -2.46014157        -7560.759     0.332
   4   3p3/2  1/2  -2   3      -2.38342780         1426.244     0.335
   4   3p1/2  1/2   1   3      -2.46018386         7564.759    -0.334
   4   3p3/2  3/2  -2   3      -2.38338575         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.183
                                      (S)             0.184
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873311      -345274.861    -0.997
   5   1s1/2  1/2  -1   1    -109.40873322       345274.861     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666468       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666475        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758215        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758217        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993296        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758219         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993294         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758221         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568231     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568210      1761353.914     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818677      -154128.830    -0.999
   6   2s1/2  1/2  -1   2     -38.15818636       154128.831     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083727       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083713        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71382731       -45067.157     0.332
   6   2p3/2  1/2  -2   7     -31.29083699         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71382745        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083686        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989226       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989085        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624954        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624902         -991.317    -0.333
   6   3p1/2 -1/2   1   5      -1.70449788        -5199.883     0.333
   6   3p3/2  1/2  -2   2      -1.65624850          991.263     0.333
   6   3p1/2  1/2   1   2      -1.70449839         5199.936    -0.333
   6   3p3/2  3/2  -2   2      -1.65624798         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314698     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314686      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904537      -180158.066    -0.998
   7   2s1/2  1/2  -1   2     -43.00905284       180158.024     0.998
                                                     -0.042     0.000

   7   2p3/2 -3/2  -2   9     -35.61304123       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304317       -10091.900    -0.333
   7   2p1/2 -1/2   1   5     -36.13333470       -53013.354     0.332
   7   2p3/2  1/2  -2   2     -35.61304510        10092.089     0.333
   7   2p1/2  1/2   1   2     -36.13333280        53013.172    -0.332
   7   2p3/2  3/2  -2   2     -35.61304704        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214512       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216429        25412.114     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340609        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341230        -1201.391    -0.333
   7   3p1/2 -1/2   1   5      -2.09496840        -6332.402     0.333
   7   3p3/2  1/2  -2   3      -2.03341851         1202.005     0.333
   7   3p1/2  1/2   1   3      -2.09496216         6331.785    -0.333
   7   3p3/2  3/2  -2   3      -2.03342472         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.028
                                      (S)            -0.028
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851153     -2312161.988    -0.990
   8   1s1/2  1/2  -1   1    -430.21851212      2312161.968     0.990
                                                     -0.020     0.000

   8   2s1/2 -1/2  -1   7     -48.06297257      -209110.573    -0.998
   8   2s1/2  1/2  -1   3     -48.06309586       209109.887     0.998
                                                     -0.687     0.000

   8   2p3/2 -3/2  -2   9     -40.11767234       -35186.864    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770452       -11727.437    -0.333
   8   2p1/2 -1/2   1   5     -40.75133483       -61885.019     0.332
   8   2p3/2  1/2  -2   3     -40.11773672        11730.434     0.333
   8   2p1/2  1/2   1   3     -40.75130335        61882.139    -0.331
   8   2p3/2  3/2  -2   2     -40.11776891        35186.748     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50097611       -29952.161    -1.000
   8   3s1/2  1/2  -1   3      -4.50126518        29952.460     1.000
                                                      0.299    -0.000

   8   3p3/2 -3/2  -2  14      -2.39334361        -4287.696    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343702        -1424.853    -0.336
   8   3p1/2 -1/2   1   5      -2.47031183        -7572.355     0.336
   8   3p3/2  1/2  -2   3      -2.39353065         1433.680     0.330
   8   3p1/2  1/2   1   3      -2.47021777         7563.460    -0.330
   8   3p3/2  3/2  -2   3      -2.39362451         4287.763     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.406
                                      (S)            -0.407
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000028


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211446
                  INT       -0.0321211446     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000027253
                  INT       -0.0000027253     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000643
                  INT        0.0000000643     RAT   0.9999999992
 IT   2  charge   DNS       -0.0280260604
                  INT       -0.0280260604     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000058175
                  INT       -0.0000058175     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000017069
                  INT       -0.0000017069     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037465
                  INT       -0.0032037465     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000564885
                  INT       -0.0000564885     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011587
                  INT        0.0000011587     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032835
                  INT        0.0133032835     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000697102
                  INT       -0.0000697102     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000413
                  INT       -0.0000000413     RAT   0.9999999990
 IT   5  charge   DNS       -0.0326983907
                  INT       -0.0326983907     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000027628
                  INT       -0.0000027628     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000090
                  INT       -0.0000000090     RAT   0.9999999943
 IT   6  charge   DNS       -0.0482349867
                  INT       -0.0482349867     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000140388
                  INT       -0.0000140388     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003505
                  INT        0.0000003505     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105186
                  INT       -0.0396105186     RAT   1.0000000000
 IT   7  spin     DNS        0.0000028853
                  INT        0.0000028853     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011563
                  INT       -0.0000011563     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179327
                  INT       -0.0221179327     RAT   1.0000000000
 IT   8  spin     DNS        0.0001057962
                  INT        0.0001057962     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000053234
                  INT       -0.0000053234     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005128
 <SCF>:     TOTDOSEF    31.3324741934  TOTDOSEFX   31.3324741934

 <CHRDNS>:  TOTNOS       9.0000005128  DQ           0.0000005128
 <CHRDNS>:  TOTDOS      31.3324741934  TOTDOSX     31.3324741934


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000051 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69873706


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0106  -0.0002   0.00049 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0110  -0.0002   0.00049 -0.00001    -0.04 v+c   -0.03
 E_band         2.21300452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0065  -0.0009   0.00022  0.00001     0.01 cor    0.09
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0009   0.00022  0.00001    -0.09 v+c    0.00
 E_band         2.86275290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0042  -0.0018  -0.00045  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0041  -0.0019  -0.00045  0.00002    -0.14 v+c    0.05
 E_band         3.49914948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0041  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00019  0.00000    -0.01 v+c   -0.01
 E_band         2.16561774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0072   0.0003  -0.00022 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0074   0.0003  -0.00022 -0.00001     0.01 v+c   -0.02
 E_band         2.80905303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.23 s     -0.41
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0062   0.0040   0.00143 -0.00005    -0.04 cor   -0.41
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0063   0.0041   0.00143 -0.00005     0.20 v+c   -0.21
 E_band         3.45958600 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608334 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679025529685     
 <SCF>:   QEL    21.898326163507640     
 <SCF>:   QEL    22.991718951167417     
 <SCF>:   QEL    24.070928300310324     
 <SCF>:   QEL    13.009001968804599     
 <SCF>:   QEL    21.932544151459663     
 <SCF>:   QEL    23.023729156828985     
 <SCF>:   QEL    24.104153349516405     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.9384D-06     B =  8.3102D-07
     rms-error for type  2:  V =  6.7345D-07     B =  4.1467D-06
     rms-error for type  3:  V =  1.1717D-06     B =  2.9038D-06
     rms-error for type  4:  V =  5.3525D-07     B =  8.7188D-07
     rms-error for type  5:  V =  1.9983D-06     B =  2.8867D-07
     rms-error for type  6:  V =  7.5796D-07     B =  1.9658D-06
     rms-error for type  7:  V =  1.5473D-06     B =  1.8553D-06
     rms-error for type  8:  V =  1.6848D-06     B =  1.2934D-05
     iter. 134     average:  V =  1.9983D-06     B =  1.2934D-05

     execution time for last iteration        11.985 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 134 ERR 0.200E-05 0.129E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929916      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38929877       345271.877     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230236       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230193        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307495        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307478        -1181.422    -0.333
   1   2p1/2 -1/2   1   6      -3.99540028        -6005.748     0.333
   1   2p3/2  1/2  -2   2      -3.96307462         1181.391     0.333
   1   2p1/2  1/2   1   2      -3.99540045         6005.778    -0.333
   1   2p3/2  3/2  -2   2      -3.96307445         3544.220     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    -355.62506965     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506961      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584202      -154129.712    -0.999
   2   2s1/2  1/2  -1   2     -38.13583813       154129.733     0.999
                                                      0.021    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867351       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867248        -8615.519    -0.333
   2   2p1/2 -1/2   1   5     -31.69167093       -45067.931     0.332
   2   2p3/2  1/2  -2   6     -31.26867145         8615.414     0.333
   2   2p1/2  1/2   1   2     -31.69167193        45068.032    -0.332
   2   2p3/2  3/2  -2   2     -31.26867042        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275448       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274322        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060872        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060503         -989.266    -0.333
   2   3p1/2 -1/2   1   5      -1.68871517        -5188.384     0.333
   2   3p3/2  1/2  -2   3      -1.64060134          988.883     0.333
   2   3p1/2  1/2   1   3      -1.68871886         5188.768    -0.333
   2   3p3/2  3/2  -2   3      -1.64059765         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353574     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353560      2023733.336     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894073      -180157.894    -0.998
   3   2s1/2  1/2  -1   2     -42.98891908       180158.013     0.998
                                                      0.119    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299748       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299180       -10092.308    -0.333
   3   2p1/2 -1/2   1   5     -36.11327828       -53013.201     0.332
   3   2p3/2  1/2  -2   2     -35.59298611        10091.754     0.333
   3   2p1/2  1/2   1   2     -36.11328384        53013.735    -0.332
   3   2p3/2  3/2  -2   2     -35.59298043        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549778       -25390.296    -1.000
   3   3s1/2  1/2  -1   3      -3.93544156        25390.259     1.000
                                                     -0.037     0.000

   3   3p3/2 -3/2  -2  14      -2.01780018        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778184        -1200.833    -0.332
   3   3p1/2 -1/2   1   5      -2.07920434        -6322.145     0.332
   3   3p3/2  1/2  -2   3      -2.01776351         1199.022     0.334
   3   3p1/2  1/2   1   3      -2.07922273         6323.964    -0.334
   3   3p3/2  3/2  -2   3      -2.01774518         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.084
  *********************************************************


          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    -430.20577193     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20577150      2312159.723     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107147      -209109.026    -0.998
   4   2s1/2  1/2  -1   2     -48.05101574       209109.336     0.998
                                                      0.310    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569933       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568476       -11729.527    -0.333
   4   2p1/2 -1/2   1   5     -40.73926335       -61882.468     0.332
   4   2p3/2  1/2  -2   3     -40.10567019        11728.170     0.333
   4   2p1/2  1/2   1   3     -40.73927760        61883.771    -0.332
   4   2p3/2  3/2  -2   2     -40.10565562        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056753       -29940.893    -1.000
   4   3s1/2  1/2  -1   3      -4.49043653        29940.760     1.000
                                                     -0.133     0.000

   4   3p3/2 -3/2  -2  14      -2.38351260        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347010        -1430.230    -0.332
   4   3p1/2 -1/2   1   5      -2.46014141        -7560.742     0.332
   4   3p3/2  1/2  -2   3      -2.38342764         1426.227     0.335
   4   3p1/2  1/2   1   3      -2.46018406         7564.775    -0.334
   4   3p3/2  3/2  -2   3      -2.38338523         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873347      -345274.861    -0.997
   5   1s1/2  1/2  -1   1    -109.40873359       345274.861     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666488       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666495        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758234        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758237        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993316        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758239         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993314         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758241         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568289     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568268      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818701      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818673       154128.831     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083755       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083745        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71382767       -45067.159     0.332
   6   2p3/2  1/2  -2   7     -31.29083735         8615.309     0.333
   6   2p1/2  1/2   1   2     -31.71382777        45067.169    -0.332
   6   2p3/2  3/2  -2   1     -31.29083724        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989214       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989111        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624941        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624902         -991.310    -0.333
   6   3p1/2 -1/2   1   5      -1.70449801        -5199.890     0.333
   6   3p3/2  1/2  -2   2      -1.65624863          991.270     0.333
   6   3p1/2  1/2   1   2      -1.70449839         5199.930    -0.333
   6   3p3/2  3/2  -2   2      -1.65624824         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314740     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314728      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904540      -180158.068    -0.998
   7   2s1/2  1/2  -1   2     -43.00905333       180158.023     0.998
                                                     -0.044     0.000

   7   2p3/2 -3/2  -2   9     -35.61304133       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304338       -10091.894    -0.333
   7   2p1/2 -1/2   1   5     -36.13333504       -53013.360     0.332
   7   2p3/2  1/2  -2   2     -35.61304544        10092.094     0.333
   7   2p1/2  1/2   1   2     -36.13333303        53013.166    -0.332
   7   2p3/2  3/2  -2   2     -35.61304750        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214457       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216492        25412.115     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340555        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341214        -1201.372    -0.334
   7   3p1/2 -1/2   1   5      -2.09496863        -6332.421     0.333
   7   3p3/2  1/2  -2   3      -2.03341874         1202.024     0.333
   7   3p1/2  1/2   1   3      -2.09496201         6331.766    -0.333
   7   3p3/2  3/2  -2   3      -2.03342534         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.029
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851103     -2312161.987    -0.990
   8   1s1/2  1/2  -1   1    -430.21851162      2312161.968     0.990
                                                     -0.020     0.000

   8   2s1/2 -1/2  -1   7     -48.06297353      -209110.566    -0.998
   8   2s1/2  1/2  -1   3     -48.06309452       209109.892     0.998
                                                     -0.674     0.000

   8   2p3/2 -3/2  -2   9     -40.11767302       -35186.863    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770461       -11727.465    -0.333
   8   2p1/2 -1/2   1   5     -40.75133432       -61884.992     0.332
   8   2p3/2  1/2  -2   3     -40.11773620        11730.407     0.333
   8   2p1/2  1/2   1   3     -40.75130343        61882.165    -0.331
   8   2p3/2  3/2  -2   2     -40.11776780        35186.749     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50097882       -29952.163    -1.000
   8   3s1/2  1/2  -1   3      -4.50126251        29952.457     1.000
                                                      0.294    -0.000

   8   3p3/2 -3/2  -2  14      -2.39334624        -4287.696    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343791        -1424.934    -0.336
   8   3p1/2 -1/2   1   5      -2.47031096        -7572.273     0.336
   8   3p3/2  1/2  -2   3      -2.39352980         1433.597     0.330
   8   3p1/2  1/2   1   3      -2.47021865         7563.544    -0.330
   8   3p3/2  3/2  -2   3      -2.39362191         4287.763     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.398
                                      (S)            -0.400
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000027


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211442
                  INT       -0.0321211442     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000026673
                  INT       -0.0000026673     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000636
                  INT        0.0000000636     RAT   0.9999999994
 IT   2  charge   DNS       -0.0280260528
                  INT       -0.0280260528     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000056198
                  INT       -0.0000056198     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000016740
                  INT       -0.0000016740     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037423
                  INT       -0.0032037423     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000555614
                  INT       -0.0000555614     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011460
                  INT        0.0000011460     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032796
                  INT        0.0133032796     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000690206
                  INT       -0.0000690206     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000542
                  INT       -0.0000000542     RAT   1.0000000009
 IT   5  charge   DNS       -0.0326983908
                  INT       -0.0326983908     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000027076
                  INT       -0.0000027076     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000073
                  INT       -0.0000000073     RAT   0.9999999957
 IT   6  charge   DNS       -0.0482349874
                  INT       -0.0482349874     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000137093
                  INT       -0.0000137093     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003538
                  INT        0.0000003538     RAT   0.9999999999
 IT   7  charge   DNS       -0.0396105208
                  INT       -0.0396105208     RAT   1.0000000000
 IT   7  spin     DNS        0.0000033760
                  INT        0.0000033760     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011576
                  INT       -0.0000011576     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179350
                  INT       -0.0221179350     RAT   1.0000000000
 IT   8  spin     DNS        0.0001043231
                  INT        0.0001043231     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000052388
                  INT       -0.0000052388     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007166
 <SCF>:     TOTDOSEF    31.3324729582  TOTDOSEFX   31.3324729582

 <CHRDNS>:  TOTNOS       9.0000007166  DQ           0.0000007166
 <CHRDNS>:  TOTDOS      31.3324729582  TOTDOSX     31.3324729582


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000072 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69873704


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0105  -0.0002   0.00049 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0108  -0.0002   0.00049 -0.00001    -0.04 v+c   -0.03
 E_band         2.21300443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.08
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0065  -0.0009   0.00021  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0009   0.00021  0.00001    -0.08 v+c    0.00
 E_band         2.86275281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.19
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0043  -0.0018  -0.00046  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0042  -0.0019  -0.00046  0.00002    -0.14 v+c    0.05
 E_band         3.49914934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0041  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00019  0.00000    -0.01 v+c   -0.01
 E_band         2.16561772 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0072   0.0003  -0.00022 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0073   0.0003  -0.00022 -0.00001     0.01 v+c   -0.02
 E_band         2.80905294 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.23 s     -0.40
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0062   0.0039   0.00140 -0.00005    -0.04 cor   -0.40
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0063   0.0040   0.00140 -0.00005     0.19 v+c   -0.20
 E_band         3.45958593 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608319 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678878138391     
 <SCF>:   QEL    21.898326127275254     
 <SCF>:   QEL    22.991718985609008     
 <SCF>:   QEL    24.070928281925042     
 <SCF>:   QEL    13.009002160349377     
 <SCF>:   QEL    21.932544212555012     
 <SCF>:   QEL    23.023729153226050     
 <SCF>:   QEL    24.104153430362377     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.9428D-06     B =  1.0015D-06
     rms-error for type  2:  V =  7.0789D-07     B =  4.2963D-06
     rms-error for type  3:  V =  5.8705D-07     B =  2.1232D-06
     rms-error for type  4:  V =  5.0382D-07     B =  1.5625D-06
     rms-error for type  5:  V =  2.7484D-06     B =  2.5772D-07
     rms-error for type  6:  V =  7.8891D-07     B =  2.6706D-06
     rms-error for type  7:  V =  2.0811D-06     B =  8.0215D-07
     rms-error for type  8:  V =  1.9101D-06     B =  1.2083D-05
     iter. 135     average:  V =  2.7484D-06     B =  1.2083D-05

     execution time for last iteration        11.939 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 135 ERR 0.275E-05 0.121E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929932      -345271.877    -0.997
   1   1s1/2  1/2  -1   2    -109.38929894       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230240       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230198        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307499        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307482        -1181.422    -0.333
   1   2p1/2 -1/2   1   6      -3.99540032        -6005.748     0.333
   1   2p3/2  1/2  -2   2      -3.96307466         1181.391     0.333
   1   2p1/2  1/2   1   2      -3.99540048         6005.778    -0.333
   1   2p3/2  3/2  -2   2      -3.96307449         3544.220     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    -355.62506952     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506947      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584203      -154129.712    -0.999
   2   2s1/2  1/2  -1   2     -38.13583820       154129.733     0.999
                                                      0.021    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867351       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867250        -8615.518    -0.333
   2   2p1/2 -1/2   1   5     -31.69167096       -45067.932     0.332
   2   2p3/2  1/2  -2   6     -31.26867148         8615.415     0.333
   2   2p1/2  1/2   1   2     -31.69167195        45068.031    -0.332
   2   2p3/2  3/2  -2   2     -31.26867047        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275441       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274333        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060864        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060502         -989.263    -0.333
   2   3p1/2 -1/2   1   5      -1.68871522        -5188.387     0.333
   2   3p3/2  1/2  -2   3      -1.64060139          988.886     0.333
   2   3p1/2  1/2   1   3      -1.68871885         5188.765    -0.333
   2   3p3/2  3/2  -2   3      -1.64059777         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353545     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353530      2023733.335     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894064      -180157.894    -0.998
   3   2s1/2  1/2  -1   2     -42.98891908       180158.012     0.998
                                                      0.118    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299738       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299172       -10092.307    -0.333
   3   2p1/2 -1/2   1   5     -36.11327822       -53013.202     0.332
   3   2p3/2  1/2  -2   2     -35.59298606        10091.755     0.333
   3   2p1/2  1/2   1   2     -36.11328376        53013.734    -0.332
   3   2p3/2  3/2  -2   2     -35.59298040        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549766       -25390.296    -1.000
   3   3s1/2  1/2  -1   3      -3.93544168        25390.259     1.000
                                                     -0.037     0.000

   3   3p3/2 -3/2  -2  14      -2.01780007        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778180        -1200.829    -0.332
   3   3p1/2 -1/2   1   5      -2.07920439        -6322.148     0.332
   3   3p3/2  1/2  -2   3      -2.01776355         1199.026     0.334
   3   3p1/2  1/2   1   3      -2.07922270         6323.961    -0.334
   3   3p3/2  3/2  -2   3      -2.01774530         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.084
  *********************************************************


          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    -430.20577174     -2312159.713    -0.990
   4   1s1/2  1/2  -1   1    -430.20577131      2312159.722     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107148      -209109.026    -0.998
   4   2s1/2  1/2  -1   2     -48.05101577       209109.335     0.998
                                                      0.309    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569933       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568476       -11729.527    -0.333
   4   2p1/2 -1/2   1   5     -40.73926336       -61882.468     0.332
   4   2p3/2  1/2  -2   3     -40.10567020        11728.170     0.333
   4   2p1/2  1/2   1   3     -40.73927760        61883.771    -0.332
   4   2p3/2  3/2  -2   2     -40.10565563        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056752       -29940.893    -1.000
   4   3s1/2  1/2  -1   3      -4.49043657        29940.760     1.000
                                                     -0.133     0.000

   4   3p3/2 -3/2  -2  14      -2.38351258        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347010        -1430.229    -0.332
   4   3p1/2 -1/2   1   5      -2.46014143        -7560.743     0.332
   4   3p3/2  1/2  -2   3      -2.38342766         1426.228     0.335
   4   3p1/2  1/2   1   3      -2.46018406         7564.775    -0.334
   4   3p3/2  3/2  -2   3      -2.38338526         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873373      -345274.861    -0.997
   5   1s1/2  1/2  -1   1    -109.40873385       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666499       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666506        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758245        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758247        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993326        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758249         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993324         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758251         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568323     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568302      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818720      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818689       154128.832     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083776       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083765        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71382786       -45067.159     0.332
   6   2p3/2  1/2  -2   7     -31.29083754         8615.308     0.333
   6   2p1/2  1/2   1   2     -31.71382797        45067.170    -0.332
   6   2p3/2  3/2  -2   1     -31.29083743        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989221       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989110        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624947        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624906         -991.312    -0.333
   6   3p1/2 -1/2   1   5      -1.70449802        -5199.889     0.333
   6   3p3/2  1/2  -2   2      -1.65624864          991.269     0.333
   6   3p1/2  1/2   1   2      -1.70449843         5199.931    -0.333
   6   3p3/2  3/2  -2   2      -1.65624822         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314764     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314752      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904554      -180158.068    -0.998
   7   2s1/2  1/2  -1   2     -43.00905351       180158.023     0.998
                                                     -0.045     0.000

   7   2p3/2 -3/2  -2   9     -35.61304148       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304355       -10091.893    -0.333
   7   2p1/2 -1/2   1   5     -36.13333522       -53013.360     0.332
   7   2p3/2  1/2  -2   2     -35.61304562        10092.095     0.333
   7   2p1/2  1/2   1   2     -36.13333319        53013.166    -0.332
   7   2p3/2  3/2  -2   2     -35.61304769        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214453       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216499        25412.115     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340551        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341214        -1201.371    -0.334
   7   3p1/2 -1/2   1   5      -2.09496867        -6332.423     0.333
   7   3p3/2  1/2  -2   3      -2.03341877         1202.026     0.333
   7   3p1/2  1/2   1   3      -2.09496201         6331.764    -0.333
   7   3p3/2  3/2  -2   3      -2.03342541         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.030
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851072     -2312161.987    -0.990
   8   1s1/2  1/2  -1   1    -430.21851130      2312161.967     0.990
                                                     -0.020     0.000

   8   2s1/2 -1/2  -1   7     -48.06297369      -209110.565    -0.998
   8   2s1/2  1/2  -1   3     -48.06309417       209109.894     0.998
                                                     -0.671     0.000

   8   2p3/2 -3/2  -2   9     -40.11767310       -35186.863    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770456       -11727.471    -0.333
   8   2p1/2 -1/2   1   5     -40.75133413       -61884.985     0.332
   8   2p3/2  1/2  -2   3     -40.11773602        11730.400     0.333
   8   2p1/2  1/2   1   3     -40.75130337        61882.171    -0.331
   8   2p3/2  3/2  -2   2     -40.11776748        35186.749     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50097942       -29952.164    -1.000
   8   3s1/2  1/2  -1   3      -4.50126191        29952.456     1.000
                                                      0.292    -0.000

   8   3p3/2 -3/2  -2  14      -2.39334683        -4287.696    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343811        -1424.953    -0.336
   8   3p1/2 -1/2   1   5      -2.47031077        -7572.255     0.336
   8   3p3/2  1/2  -2   3      -2.39352961         1433.579     0.330
   8   3p1/2  1/2   1   3      -2.47021884         7563.562    -0.330
   8   3p3/2  3/2  -2   3      -2.39362133         4287.763     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.396
                                      (S)            -0.398
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000027


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211414
                  INT       -0.0321211414     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000026518
                  INT       -0.0000026518     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000633
                  INT        0.0000000633     RAT   0.9999999996
 IT   2  charge   DNS       -0.0280260676
                  INT       -0.0280260676     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000055695
                  INT       -0.0000055695     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000016678
                  INT       -0.0000016678     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037477
                  INT       -0.0032037477     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000553660
                  INT       -0.0000553660     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011434
                  INT        0.0000011434     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032853
                  INT        0.0133032853     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000688067
                  INT       -0.0000688067     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000563
                  INT       -0.0000000563     RAT   1.0000000003
 IT   5  charge   DNS       -0.0326983897
                  INT       -0.0326983897     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000026950
                  INT       -0.0000026950     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000070
                  INT       -0.0000000070     RAT   1.0000000085
 IT   6  charge   DNS       -0.0482349867
                  INT       -0.0482349867     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000136434
                  INT       -0.0000136434     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003547
                  INT        0.0000003547     RAT   1.0000000001
 IT   7  charge   DNS       -0.0396105174
                  INT       -0.0396105174     RAT   1.0000000000
 IT   7  spin     DNS        0.0000034538
                  INT        0.0000034538     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011558
                  INT       -0.0000011558     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179272
                  INT       -0.0221179272     RAT   1.0000000000
 IT   8  spin     DNS        0.0001039753
                  INT        0.0001039753     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000052183
                  INT       -0.0000052183     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003230
 <SCF>:     TOTDOSEF    31.3324774640  TOTDOSEFX   31.3324774640

 <CHRDNS>:  TOTNOS       9.0000003230  DQ           0.0000003230
 <CHRDNS>:  TOTDOS      31.3324774640  TOTDOSX     31.3324774640


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000032 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873703


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0105  -0.0002   0.00048 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0108  -0.0002   0.00048 -0.00001    -0.04 v+c   -0.03
 E_band         2.21300437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.08
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0065  -0.0009   0.00021  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0067  -0.0009   0.00021  0.00001    -0.08 v+c    0.00
 E_band         2.86275275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.19
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0043  -0.0018  -0.00046  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0042  -0.0019  -0.00046  0.00002    -0.13 v+c    0.05
 E_band         3.49914931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0041  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0043  -0.0001  -0.00019  0.00000    -0.01 v+c   -0.01
 E_band         2.16561769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0072   0.0003  -0.00022 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0073   0.0003  -0.00022 -0.00001     0.01 v+c   -0.02
 E_band         2.80905288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.23 s     -0.40
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0061   0.0039   0.00139 -0.00005    -0.04 cor   -0.40
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0062   0.0040   0.00139 -0.00005     0.19 v+c   -0.20
 E_band         3.45958589 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608311 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678852047441     
 <SCF>:   QEL    21.898326080850396     
 <SCF>:   QEL    22.991718971007245     
 <SCF>:   QEL    24.070928343510051     
 <SCF>:   QEL    13.009002201146988     
 <SCF>:   QEL    21.932544217304176     
 <SCF>:   QEL    23.023729127758010     
 <SCF>:   QEL    24.104153447054632     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.9366D-06     B =  9.0430D-07
     rms-error for type  2:  V =  3.8787D-07     B =  3.9728D-06
     rms-error for type  3:  V =  5.3771D-07     B =  2.1571D-06
     rms-error for type  4:  V =  1.2899D-06     B =  1.7440D-06
     rms-error for type  5:  V =  2.9283D-06     B =  3.1980D-07
     rms-error for type  6:  V =  6.8822D-07     B =  2.3039D-06
     rms-error for type  7:  V =  2.1785D-06     B =  7.6868D-07
     rms-error for type  8:  V =  1.9204D-06     B =  1.1847D-05
     iter. 136     average:  V =  2.9283D-06     B =  1.1847D-05

     execution time for last iteration        11.938 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 136 ERR 0.293E-05 0.118E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107343    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929943      -345271.878    -0.997
   1   1s1/2  1/2  -1   2    -109.38929905       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230244       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230202        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307502        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307486        -1181.422    -0.333
   1   2p1/2 -1/2   1   6      -3.99540035        -6005.748     0.333
   1   2p3/2  1/2  -2   2      -3.96307469         1181.391     0.333
   1   2p1/2  1/2   1   2      -3.99540052         6005.778    -0.333
   1   2p3/2  3/2  -2   2      -3.96307453         3544.220     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    -355.62506942     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506938      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584202      -154129.712    -0.999
   2   2s1/2  1/2  -1   2     -38.13583824       154129.733     0.999
                                                      0.020    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867349       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867249        -8615.517    -0.333
   2   2p1/2 -1/2   1   5     -31.69167097       -45067.932     0.332
   2   2p3/2  1/2  -2   6     -31.26867150         8615.415     0.333
   2   2p1/2  1/2   1   2     -31.69167195        45068.031    -0.332
   2   2p3/2  3/2  -2   2     -31.26867050        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275434       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274342        21224.900     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060857        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060500         -989.260    -0.333
   2   3p1/2 -1/2   1   5      -1.68871525        -5188.390     0.333
   2   3p3/2  1/2  -2   3      -1.64060143          988.889     0.333
   2   3p1/2  1/2   1   3      -1.68871883         5188.762    -0.333
   2   3p3/2  3/2  -2   3      -1.64059785         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.017
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353526     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353512      2023733.335     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894049      -180157.894    -0.998
   3   2s1/2  1/2  -1   2     -42.98891918       180158.011     0.998
                                                      0.117    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299724       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299165       -10092.304    -0.333
   3   2p1/2 -1/2   1   5     -36.11327821       -53013.205     0.332
   3   2p3/2  1/2  -2   2     -35.59298605        10091.758     0.333
   3   2p1/2  1/2   1   2     -36.11328369        53013.731    -0.332
   3   2p3/2  3/2  -2   2     -35.59298046        30276.102     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549734       -25390.296    -1.000
   3   3s1/2  1/2  -1   3      -3.93544201        25390.259     1.000
                                                     -0.037     0.000

   3   3p3/2 -3/2  -2  14      -2.01779975        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778170        -1200.819    -0.332
   3   3p1/2 -1/2   1   5      -2.07920449        -6322.159     0.332
   3   3p3/2  1/2  -2   3      -2.01776366         1199.036     0.334
   3   3p1/2  1/2   1   3      -2.07922259         6323.950    -0.334
   3   3p3/2  3/2  -2   3      -2.01774562         3599.775     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    -430.20577161     -2312159.713    -0.990
   4   1s1/2  1/2  -1   1    -430.20577118      2312159.722     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107154      -209109.025    -0.998
   4   2s1/2  1/2  -1   2     -48.05101571       209109.336     0.998
                                                      0.310    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569937       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568477       -11729.528    -0.333
   4   2p1/2 -1/2   1   5     -40.73926333       -61882.466     0.332
   4   2p3/2  1/2  -2   3     -40.10567017        11728.169     0.333
   4   2p1/2  1/2   1   3     -40.73927761        61883.772    -0.332
   4   2p3/2  3/2  -2   2     -40.10565558        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056766       -29940.893    -1.000
   4   3s1/2  1/2  -1   3      -4.49043642        29940.759     1.000
                                                     -0.134     0.000

   4   3p3/2 -3/2  -2  14      -2.38351272        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347014        -1430.234    -0.332
   4   3p1/2 -1/2   1   5      -2.46014138        -7560.738     0.332
   4   3p3/2  1/2  -2   3      -2.38342761         1426.223     0.335
   4   3p1/2  1/2   1   3      -2.46018411         7564.779    -0.334
   4   3p3/2  3/2  -2   3      -2.38338512         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873385      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873397       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666502       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666509        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758248        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758250        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993329        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758252         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993327         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758254         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568342     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568321      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818727      -154128.832    -0.999
   6   2s1/2  1/2  -1   1     -38.15818699       154128.832     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083784       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083774        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71382797       -45067.159     0.332
   6   2p3/2  1/2  -2   7     -31.29083764         8615.309     0.333
   6   2p1/2  1/2   1   2     -31.71382807        45067.170    -0.332
   6   2p3/2  3/2  -2   1     -31.29083754        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989217       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989116        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624943        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624905         -991.310    -0.333
   6   3p1/2 -1/2   1   5      -1.70449804        -5199.890     0.333
   6   3p3/2  1/2  -2   2      -1.65624866          991.270     0.333
   6   3p1/2  1/2   1   2      -1.70449842         5199.929    -0.333
   6   3p3/2  3/2  -2   2      -1.65624828         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314778     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314766      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904553      -180158.069    -0.998
   7   2s1/2  1/2  -1   2     -43.00905368       180158.023     0.998
                                                     -0.046     0.000

   7   2p3/2 -3/2  -2   9     -35.61304150       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304362       -10091.891    -0.333
   7   2p1/2 -1/2   1   5     -36.13333533       -53013.362     0.332
   7   2p3/2  1/2  -2   2     -35.61304573        10092.097     0.333
   7   2p1/2  1/2   1   2     -36.13333326        53013.164    -0.332
   7   2p3/2  3/2  -2   2     -35.61304785        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214430       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216523        25412.115     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340528        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341207        -1201.363    -0.334
   7   3p1/2 -1/2   1   5      -2.09496875        -6332.431     0.333
   7   3p3/2  1/2  -2   3      -2.03341885         1202.033     0.333
   7   3p1/2  1/2   1   3      -2.09496193         6331.757    -0.333
   7   3p3/2  3/2  -2   3      -2.03342564         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.030
                                      (S)            -0.030
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851053     -2312161.986    -0.990
   8   1s1/2  1/2  -1   1    -430.21851111      2312161.967     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06297421      -209110.561    -0.998
   8   2s1/2  1/2  -1   3     -48.06309353       209109.897     0.998
                                                     -0.664     0.000

   8   2p3/2 -3/2  -2   9     -40.11767348       -35186.862    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770464       -11727.485    -0.333
   8   2p1/2 -1/2   1   5     -40.75133391       -61884.972     0.332
   8   2p3/2  1/2  -2   3     -40.11773580        11730.386     0.333
   8   2p1/2  1/2   1   3     -40.75130345        61882.185    -0.331
   8   2p3/2  3/2  -2   2     -40.11776696        35186.750     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50098076       -29952.165    -1.000
   8   3s1/2  1/2  -1   3      -4.50126056        29952.455     1.000
                                                      0.290    -0.000

   8   3p3/2 -3/2  -2  14      -2.39334814        -4287.697    -1.000
   8   3p3/2 -1/2  -2   3      -2.39343855        -1424.993    -0.336
   8   3p1/2 -1/2   1   5      -2.47031032        -7572.214     0.336
   8   3p3/2  1/2  -2   3      -2.39352918         1433.537     0.330
   8   3p1/2  1/2   1   3      -2.47021928         7563.604    -0.330
   8   3p3/2  3/2  -2   3      -2.39362002         4287.762     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.393
                                      (S)            -0.394
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000027


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211403
                  INT       -0.0321211403     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000026216
                  INT       -0.0000026216     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000629
                  INT        0.0000000629     RAT   0.9999999998
 IT   2  charge   DNS       -0.0280260736
                  INT       -0.0280260736     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000054692
                  INT       -0.0000054692     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000016521
                  INT       -0.0000016521     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037498
                  INT       -0.0032037498     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000549063
                  INT       -0.0000549063     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011370
                  INT        0.0000011370     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032875
                  INT        0.0133032875     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000684109
                  INT       -0.0000684109     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000619
                  INT       -0.0000000619     RAT   0.9999999995
 IT   5  charge   DNS       -0.0326983890
                  INT       -0.0326983890     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000026673
                  INT       -0.0000026673     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000062
                  INT       -0.0000000062     RAT   0.9999999998
 IT   6  charge   DNS       -0.0482349862
                  INT       -0.0482349862     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000134849
                  INT       -0.0000134849     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003562
                  INT        0.0000003562     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105147
                  INT       -0.0396105147     RAT   1.0000000000
 IT   7  spin     DNS        0.0000036664
                  INT        0.0000036664     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011546
                  INT       -0.0000011546     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179234
                  INT       -0.0221179234     RAT   1.0000000000
 IT   8  spin     DNS        0.0001032127
                  INT        0.0001032127     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000051745
                  INT       -0.0000051745     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001176
 <SCF>:     TOTDOSEF    31.3324797471  TOTDOSEFX   31.3324797471

 <CHRDNS>:  TOTNOS       9.0000001176  DQ           0.0000001176
 <CHRDNS>:  TOTDOS      31.3324797471  TOTDOSX     31.3324797471


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000012 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873702


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0104  -0.0002   0.00048 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2928   3.8983   -0.0107  -0.0002   0.00048 -0.00001    -0.04 v+c   -0.03
 E_band         2.21300437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.08
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0064  -0.0008   0.00021  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0066  -0.0009   0.00021  0.00001    -0.08 v+c    0.00
 E_band         2.86275275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.19
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0043  -0.0018  -0.00046  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0042  -0.0019  -0.00046  0.00002    -0.13 v+c    0.05
 E_band         3.49914926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0041  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0042  -0.0001  -0.00019  0.00000    -0.01 v+c   -0.01
 E_band         2.16561767 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0071   0.0003  -0.00021 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0073   0.0003  -0.00022 -0.00001     0.01 v+c   -0.02
 E_band         2.80905287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.23 s     -0.39
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0061   0.0039   0.00138 -0.00005    -0.04 cor   -0.39
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0062   0.0039   0.00138 -0.00005     0.19 v+c   -0.20
 E_band         3.45958588 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0003           -0.00001
 E_band         4.88608308 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971678872243480     
 <SCF>:   QEL    21.898326096012973     
 <SCF>:   QEL    22.991718999086260     
 <SCF>:   QEL    24.070928288640726     
 <SCF>:   QEL    13.009002157346847     
 <SCF>:   QEL    21.932544207260595     
 <SCF>:   QEL    23.023729149672004     
 <SCF>:   QEL    24.104153449977243     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.6447D-06     B =  9.1698D-07
     rms-error for type  2:  V =  3.8961D-07     B =  3.8393D-06
     rms-error for type  3:  V =  8.6322D-07     B =  1.9180D-06
     rms-error for type  4:  V =  6.6956D-07     B =  2.2450D-06
     rms-error for type  5:  V =  2.1668D-06     B =  3.3684D-07
     rms-error for type  6:  V =  6.3625D-07     B =  2.3534D-06
     rms-error for type  7:  V =  1.7286D-06     B =  4.0966D-07
     rms-error for type  8:  V =  1.8306D-06     B =  1.1425D-05
     iter. 137     average:  V =  2.1668D-06     B =  1.1425D-05

     execution time for last iteration        11.931 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 137 ERR 0.217E-05 0.114E-04 EF  0.69874 -0.00000 D  31.332 M   0.0003  -0.0000
     ETOT      -3090.30107343    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218510     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930007      -345271.879    -0.997
   1   1s1/2  1/2  -1   2    -109.38929970       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230265       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230224        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307521        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307505        -1181.421    -0.333
   1   2p1/2 -1/2   1   6      -3.99540055        -6005.748     0.333
   1   2p3/2  1/2  -2   2      -3.96307489         1181.392     0.333
   1   2p1/2  1/2   1   2      -3.99540071         6005.777    -0.333
   1   2p3/2  3/2  -2   2      -3.96307473         3544.220     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    -355.62506887     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506882      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584189      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583842       154129.731     0.999
                                                      0.019    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867334       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867242        -8615.513    -0.333
   2   2p1/2 -1/2   1   5     -31.69167097       -45067.936     0.332
   2   2p3/2  1/2  -2   6     -31.26867150         8615.419     0.333
   2   2p1/2  1/2   1   2     -31.69167187        45068.026    -0.332
   2   2p3/2  3/2  -2   2     -31.26867058        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275392       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274390        21224.901     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060815        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060487         -989.245    -0.333
   2   3p1/2 -1/2   1   5      -1.68871542        -5188.406     0.333
   2   3p3/2  1/2  -2   3      -1.64060159          988.904     0.333
   2   3p1/2  1/2   1   3      -1.68871870         5188.747    -0.333
   2   3p3/2  3/2  -2   3      -1.64059831         2967.222     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:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353434     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353420      2023733.334     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893995      -180157.896    -0.998
   3   2s1/2  1/2  -1   2     -42.98891949       180158.008     0.998
                                                      0.112    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299672       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299134       -10092.293    -0.333
   3   2p1/2 -1/2   1   5     -36.11327812       -53013.215     0.332
   3   2p3/2  1/2  -2   2     -35.59298597        10091.769     0.333
   3   2p1/2  1/2   1   2     -36.11328338        53013.720    -0.332
   3   2p3/2  3/2  -2   2     -35.59298059        30276.102     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549624       -25390.295    -1.000
   3   3s1/2  1/2  -1   3      -3.93544310        25390.260     1.000
                                                     -0.035     0.000

   3   3p3/2 -3/2  -2  14      -2.01779867        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778133        -1200.784    -0.332
   3   3p1/2 -1/2   1   5      -2.07920484        -6322.194     0.332
   3   3p3/2  1/2  -2   3      -2.01776401         1199.072     0.334
   3   3p1/2  1/2   1   3      -2.07922222         6323.915    -0.334
   3   3p3/2  3/2  -2   3      -2.01774669         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.079
                                      (S)             0.080
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000015

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577098     -2312159.711    -0.990
   4   1s1/2  1/2  -1   1    -430.20577056      2312159.721     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107166      -209109.025    -0.998
   4   2s1/2  1/2  -1   2     -48.05101569       209109.336     0.998
                                                      0.311    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569942       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568479       -11729.530    -0.333
   4   2p1/2 -1/2   1   5     -40.73926331       -61882.464     0.332
   4   2p3/2  1/2  -2   3     -40.10567016        11728.167     0.333
   4   2p1/2  1/2   1   3     -40.73927762        61883.774    -0.332
   4   2p3/2  3/2  -2   2     -40.10565552        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056781       -29940.893    -1.000
   4   3s1/2  1/2  -1   3      -4.49043626        29940.759     1.000
                                                     -0.134     0.000

   4   3p3/2 -3/2  -2  14      -2.38351286        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347018        -1430.239    -0.332
   4   3p1/2 -1/2   1   5      -2.46014132        -7560.734     0.332
   4   3p3/2  1/2  -2   3      -2.38342755         1426.219     0.335
   4   3p1/2  1/2   1   3      -2.46018415         7564.784    -0.334
   4   3p3/2  3/2  -2   3      -2.38338496         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873451      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873463       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666522       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666529        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758265        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758268        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993348        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758270         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993345         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758273         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568423     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568404      1761353.916     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818763      -154128.833    -0.999
   6   2s1/2  1/2  -1   1     -38.15818736       154128.833     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083826       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083816        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71382839       -45067.160     0.332
   6   2p3/2  1/2  -2   7     -31.29083806         8615.309     0.333
   6   2p1/2  1/2   1   2     -31.71382849        45067.170    -0.332
   6   2p3/2  3/2  -2   1     -31.29083797        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989216       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989118        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624943        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624905         -991.310    -0.333
   6   3p1/2 -1/2   1   5      -1.70449806        -5199.891     0.333
   6   3p3/2  1/2  -2   2      -1.65624868          991.271     0.333
   6   3p1/2  1/2   1   2      -1.70449843         5199.929    -0.333
   6   3p3/2  3/2  -2   2      -1.65624830         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314835     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314823      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904564      -180158.071    -0.998
   7   2s1/2  1/2  -1   2     -43.00905431       180158.023     0.998
                                                     -0.048     0.000

   7   2p3/2 -3/2  -2   9     -35.61304169       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304395       -10091.884    -0.333
   7   2p1/2 -1/2   1   5     -36.13333580       -53013.369     0.332
   7   2p3/2  1/2  -2   3     -35.61304620        10092.104     0.333
   7   2p1/2  1/2   1   2     -36.13333360        53013.158    -0.332
   7   2p3/2  3/2  -2   2     -35.61304845        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214362       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216590        25412.116     1.000
                                                      0.017    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340462        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341184        -1201.341    -0.334
   7   3p1/2 -1/2   1   5      -2.09496896        -6332.453     0.333
   7   3p3/2  1/2  -2   3      -2.03341907         1202.055     0.333
   7   3p1/2  1/2   1   3      -2.09496171         6331.735    -0.333
   7   3p3/2  3/2  -2   3      -2.03342630         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.032
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850972     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21851027      2312161.966     0.990
                                                     -0.019     0.000

   8   2s1/2 -1/2  -1   7     -48.06297610      -209110.549    -0.998
   8   2s1/2  1/2  -1   3     -48.06309121       209109.908     0.998
                                                     -0.641     0.000

   8   2p3/2 -3/2  -2   9     -40.11767487       -35186.860    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770492       -11727.536    -0.333
   8   2p1/2 -1/2   1   5     -40.75133311       -61884.922     0.332
   8   2p3/2  1/2  -2   3     -40.11773498        11730.335     0.333
   8   2p1/2  1/2   1   3     -40.75130372        61882.233    -0.331
   8   2p3/2  3/2  -2   2     -40.11776504        35186.752     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50098569       -29952.170    -1.000
   8   3s1/2  1/2  -1   3      -4.50125562        29952.449     1.000
                                                      0.279    -0.000

   8   3p3/2 -3/2  -2  14      -2.39335293        -4287.698    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344017        -1425.142    -0.336
   8   3p1/2 -1/2   1   5      -2.47030870        -7572.063     0.336
   8   3p3/2  1/2  -2   3      -2.39352760         1433.385     0.330
   8   3p1/2  1/2   1   3      -2.47022087         7563.757    -0.330
   8   3p3/2  3/2  -2   3      -2.39361523         4287.761     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.379
                                      (S)            -0.380
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211424
                  INT       -0.0321211424     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000025066
                  INT       -0.0000025066     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000611
                  INT        0.0000000611     RAT   0.9999999994
 IT   2  charge   DNS       -0.0280260628
                  INT       -0.0280260628     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000050932
                  INT       -0.0000050932     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015967
                  INT       -0.0000015967     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037457
                  INT       -0.0032037457     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000532415
                  INT       -0.0000532415     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011139
                  INT        0.0000011139     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032846
                  INT        0.0133032846     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000668189
                  INT       -0.0000668189     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000801
                  INT       -0.0000000801     RAT   1.0000000007
 IT   5  charge   DNS       -0.0326983895
                  INT       -0.0326983895     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000025657
                  INT       -0.0000025657     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000037
                  INT       -0.0000000037     RAT   1.0000000151
 IT   6  charge   DNS       -0.0482349874
                  INT       -0.0482349874     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000129225
                  INT       -0.0000129225     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003616
                  INT        0.0000003616     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105180
                  INT       -0.0396105180     RAT   1.0000000000
 IT   7  spin     DNS        0.0000043599
                  INT        0.0000043599     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011451
                  INT       -0.0000011451     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179300
                  INT       -0.0221179300     RAT   1.0000000000
 IT   8  spin     DNS        0.0001003606
                  INT        0.0001003606     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000050105
                  INT       -0.0000050105     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003466
 <SCF>:     TOTDOSEF    31.3324766977  TOTDOSEFX   31.3324766977

 <CHRDNS>:  TOTNOS       9.0000003466  DQ           0.0000003466
 <CHRDNS>:  TOTDOS      31.3324766977  TOTDOSX     31.3324766977


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000035 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873701


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.02
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0101  -0.0001   0.00047 -0.00001    -0.00 cor    0.02
  f    0.3878   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2927   3.8983   -0.0104  -0.0002   0.00046 -0.00001    -0.04 v+c   -0.03
 E_band         2.21300435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    2.5586   0.7313   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0063  -0.0008   0.00020  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0065  -0.0008   0.00020  0.00001    -0.08 v+c    0.00
 E_band         2.86275271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.19
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0044  -0.0018  -0.00047  0.00002     0.01 cor    0.19
  f    0.3599   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.2207   6.0709    0.0043  -0.0019  -0.00047  0.00002    -0.13 v+c    0.05
 E_band         3.49914920 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0040  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0042  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.00
 E_band         2.16561755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0070   0.0003  -0.00021 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0072   0.0003  -0.00021 -0.00001     0.02 v+c   -0.02
 E_band         2.80905278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.22 s     -0.38
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0059   0.0037   0.00133 -0.00005    -0.03 cor   -0.38
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0061   0.0038   0.00132 -0.00005     0.19 v+c   -0.19
 E_band         3.45958581 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608296 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679041751440     
 <SCF>:   QEL    21.898326106953718     
 <SCF>:   QEL    22.991719010528314     
 <SCF>:   QEL    24.070928290645494     
 <SCF>:   QEL    13.009002021087666     
 <SCF>:   QEL    21.932544108025986     
 <SCF>:   QEL    23.023729155669791     
 <SCF>:   QEL    24.104153355777676     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  2.1215D-07     B =  7.1319D-07
     rms-error for type  2:  V =  4.7366D-07     B =  2.6522D-06
     rms-error for type  3:  V =  5.4992D-07     B =  1.4623D-06
     rms-error for type  4:  V =  1.0553D-07     B =  4.2433D-06
     rms-error for type  5:  V =  2.1064D-07     B =  5.3154D-07
     rms-error for type  6:  V =  2.4813D-07     B =  1.5238D-06
     rms-error for type  7:  V =  1.3146D-07     B =  8.5065D-07
     rms-error for type  8:  V =  6.1554D-07     B =  9.8377D-06
     iter. 138     average:  V =  6.1554D-07     B =  9.8377D-06

     execution time for last iteration        11.936 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 138 ERR 0.616E-06 0.984E-05 EF  0.69874 -0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218510     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930041      -345271.880    -0.997
   1   1s1/2  1/2  -1   1    -109.38930006       345271.880     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230275       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230236        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307531        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307515        -1181.421    -0.333
   1   2p1/2 -1/2   1   6      -3.99540066        -6005.749     0.333
   1   2p3/2  1/2  -2   2      -3.96307499         1181.392     0.333
   1   2p1/2  1/2   1   2      -3.99540081         6005.777    -0.333
   1   2p3/2  3/2  -2   2      -3.96307484         3544.220     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    -355.62506857     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506851      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584180      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583851       154129.730     0.999
                                                      0.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867324       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867237        -8615.511    -0.333
   2   2p1/2 -1/2   1   5     -31.69167097       -45067.938     0.332
   2   2p3/2  1/2  -2   6     -31.26867150         8615.422     0.333
   2   2p1/2  1/2   1   2     -31.69167182        45068.024    -0.332
   2   2p3/2  3/2  -2   2     -31.26867063        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275366       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274418        21224.901     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060789        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060479         -989.235    -0.333
   2   3p1/2 -1/2   1   5      -1.68871551        -5188.415     0.333
   2   3p3/2  1/2  -2   3      -1.64060169          988.913     0.333
   2   3p1/2  1/2   1   3      -1.68871862         5188.738    -0.333
   2   3p3/2  3/2  -2   3      -1.64059859         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353386     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353372      2023733.333     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893972      -180157.896    -0.998
   3   2s1/2  1/2  -1   2     -42.98891961       180158.006     0.998
                                                      0.111    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299648       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299120       -10092.288    -0.333
   3   2p1/2 -1/2   1   5     -36.11327806       -53013.219     0.332
   3   2p3/2  1/2  -2   2     -35.59298592        10091.773     0.333
   3   2p1/2  1/2   1   2     -36.11328324        53013.715    -0.332
   3   2p3/2  3/2  -2   2     -35.59298063        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549579       -25390.295    -1.000
   3   3s1/2  1/2  -1   3      -3.93544355        25390.260     1.000
                                                     -0.035     0.000

   3   3p3/2 -3/2  -2  14      -2.01779823        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778118        -1200.769    -0.332
   3   3p1/2 -1/2   1   5      -2.07920498        -6322.209     0.332
   3   3p3/2  1/2  -2   3      -2.01776415         1199.086     0.334
   3   3p1/2  1/2   1   3      -2.07922207         6323.900    -0.334
   3   3p3/2  3/2  -2   3      -2.01774712         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000015

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577065     -2312159.711    -0.990
   4   1s1/2  1/2  -1   1    -430.20577023      2312159.720     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107164      -209109.025    -0.998
   4   2s1/2  1/2  -1   2     -48.05101577       209109.335     0.998
                                                      0.310    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569939       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568478       -11729.528    -0.333
   4   2p1/2 -1/2   1   5     -40.73926333       -61882.465     0.332
   4   2p3/2  1/2  -2   3     -40.10567018        11728.168     0.333
   4   2p1/2  1/2   1   3     -40.73927762        61883.772    -0.332
   4   2p3/2  3/2  -2   2     -40.10565557        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056768       -29940.893    -1.000
   4   3s1/2  1/2  -1   3      -4.49043638        29940.759     1.000
                                                     -0.134     0.000

   4   3p3/2 -3/2  -2  14      -2.38351274        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347014        -1430.235    -0.332
   4   3p1/2 -1/2   1   5      -2.46014136        -7560.737     0.332
   4   3p3/2  1/2  -2   3      -2.38342759         1426.222     0.335
   4   3p1/2  1/2   1   3      -2.46018411         7564.780    -0.334
   4   3p3/2  3/2  -2   3      -2.38338508         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873490      -345274.864    -0.997
   5   1s1/2  1/2  -1   1    -109.40873502       345274.864     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666534       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666542        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758277        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758279        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993359        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758282         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993357         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758285         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568465     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568446      1761353.916     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818784      -154128.833    -0.999
   6   2s1/2  1/2  -1   2     -38.15818753       154128.834     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083849       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083839        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71382861       -45067.159     0.332
   6   2p3/2  1/2  -2   7     -31.29083828         8615.309     0.333
   6   2p1/2  1/2   1   2     -31.71382872        45067.170    -0.332
   6   2p3/2  3/2  -2   1     -31.29083817        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989223       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989112        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624950        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624908         -991.312    -0.333
   6   3p1/2 -1/2   1   5      -1.70449804        -5199.889     0.333
   6   3p3/2  1/2  -2   2      -1.65624866          991.269     0.333
   6   3p1/2  1/2   1   2      -1.70449845         5199.931    -0.333
   6   3p3/2  3/2  -2   2      -1.65624825         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314864     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314853      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904576      -180158.072    -0.998
   7   2s1/2  1/2  -1   2     -43.00905459       180158.023     0.998
                                                     -0.049     0.000

   7   2p3/2 -3/2  -2   9     -35.61304185       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304414       -10091.882    -0.333
   7   2p1/2 -1/2   1   5     -36.13333604       -53013.371     0.332
   7   2p3/2  1/2  -2   3     -35.61304644        10092.106     0.333
   7   2p1/2  1/2   1   2     -36.13333379        53013.156    -0.332
   7   2p3/2  3/2  -2   2     -35.61304873        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214341       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216611        25412.116     1.000
                                                      0.017    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340441        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341177        -1201.335    -0.334
   7   3p1/2 -1/2   1   5      -2.09496903        -6332.459     0.333
   7   3p3/2  1/2  -2   3      -2.03341914         1202.062     0.333
   7   3p1/2  1/2   1   3      -2.09496164         6331.728    -0.333
   7   3p3/2  3/2  -2   3      -2.03342650         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850931     -2312161.984    -0.990
   8   1s1/2  1/2  -1   1    -430.21850986      2312161.966     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06297695      -209110.543    -0.998
   8   2s1/2  1/2  -1   3     -48.06309017       209109.913     0.998
                                                     -0.630     0.000

   8   2p3/2 -3/2  -2   9     -40.11767550       -35186.859    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770506       -11727.559    -0.333
   8   2p1/2 -1/2   1   5     -40.75133275       -61884.900     0.332
   8   2p3/2  1/2  -2   3     -40.11773462        11730.312     0.333
   8   2p1/2  1/2   1   3     -40.75130384        61882.255    -0.331
   8   2p3/2  3/2  -2   2     -40.11776418        35186.752     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50098791       -29952.172    -1.000
   8   3s1/2  1/2  -1   3      -4.50125340        29952.446     1.000
                                                      0.275    -0.000

   8   3p3/2 -3/2  -2  14      -2.39335510        -4287.698    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344090        -1425.210    -0.336
   8   3p1/2 -1/2   1   5      -2.47030797        -7571.995     0.336
   8   3p3/2  1/2  -2   3      -2.39352689         1433.317     0.330
   8   3p1/2  1/2   1   3      -2.47022159         7563.826    -0.330
   8   3p3/2  3/2  -2   3      -2.39361307         4287.760     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.373
                                      (S)            -0.374
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000026


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211419
                  INT       -0.0321211419     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000024532
                  INT       -0.0000024532     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000602
                  INT        0.0000000602     RAT   1.0000000006
 IT   2  charge   DNS       -0.0280260671
                  INT       -0.0280260671     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000049219
                  INT       -0.0000049219     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015728
                  INT       -0.0000015728     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037473
                  INT       -0.0032037473     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000524979
                  INT       -0.0000524979     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011034
                  INT        0.0000011034     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032865
                  INT        0.0133032865     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000660293
                  INT       -0.0000660293     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000871
                  INT       -0.0000000871     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326983892
                  INT       -0.0326983892     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000025198
                  INT       -0.0000025198     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000028
                  INT       -0.0000000028     RAT   0.9999999853
 IT   6  charge   DNS       -0.0482349872
                  INT       -0.0482349872     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000126784
                  INT       -0.0000126784     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003638
                  INT        0.0000003638     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105166
                  INT       -0.0396105166     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046248
                  INT        0.0000046248     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011382
                  INT       -0.0000011382     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179284
                  INT       -0.0221179284     RAT   1.0000000000
 IT   8  spin     DNS        0.0000990404
                  INT        0.0000990404     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000049347
                  INT       -0.0000049347     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002059
 <SCF>:     TOTDOSEF    31.3324779867  TOTDOSEFX   31.3324779867

 <CHRDNS>:  TOTNOS       9.0000002059  DQ           0.0000002059
 <CHRDNS>:  TOTDOS      31.3324779867  TOTDOSX     31.3324779867


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000021 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873701


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0100  -0.0001   0.00046 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2928   3.8983   -0.0103  -0.0001   0.00046 -0.00001    -0.04 v+c   -0.02
 E_band         2.21300431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    2.5586   0.7313   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0062  -0.0008   0.00020  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0064  -0.0008   0.00020  0.00001    -0.08 v+c    0.00
 E_band         2.86275267 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.19
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0044  -0.0018  -0.00047  0.00002     0.01 cor    0.19
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0043  -0.0019  -0.00047  0.00002    -0.13 v+c    0.05
 E_band         3.49914917 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0040  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0042  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.00
 E_band         2.16561749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0069   0.0003  -0.00021 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0071   0.0003  -0.00021 -0.00001     0.02 v+c   -0.02
 E_band         2.80905274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.22 s     -0.37
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0059   0.0037   0.00130 -0.00005    -0.03 cor   -0.37
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0060   0.0037   0.00130 -0.00005     0.18 v+c   -0.19
 E_band         3.45958577 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608289 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679114851812     
 <SCF>:   QEL    21.898326079086210     
 <SCF>:   QEL    22.991719006494478     
 <SCF>:   QEL    24.070928293924592     
 <SCF>:   QEL    13.009001995999247     
 <SCF>:   QEL    21.932544063758794     
 <SCF>:   QEL    23.023729180237520     
 <SCF>:   QEL    24.104153298487635     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  9.7688D-07     B =  5.2918D-07
     rms-error for type  2:  V =  9.7808D-07     B =  1.8179D-06
     rms-error for type  3:  V =  4.9116D-07     B =  1.4688D-06
     rms-error for type  4:  V =  2.0516D-07     B =  5.1865D-06
     rms-error for type  5:  V =  1.0600D-06     B =  6.7463D-07
     rms-error for type  6:  V =  3.4912D-07     B =  7.6822D-07
     rms-error for type  7:  V =  1.2273D-06     B =  1.1627D-06
     rms-error for type  8:  V =  7.8152D-07     B =  9.1270D-06
     iter. 139     average:  V =  1.2273D-06     B =  9.1270D-06

     execution time for last iteration        11.935 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 139 ERR 0.123E-05 0.913E-05 EF  0.69874 -0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752303     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218510     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930042      -345271.880    -0.997
   1   1s1/2  1/2  -1   1    -109.38930006       345271.880     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230275       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230236        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307530        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307515        -1181.421    -0.333
   1   2p1/2 -1/2   1   6      -3.99540065        -6005.749     0.333
   1   2p3/2  1/2  -2   2      -3.96307499         1181.392     0.333
   1   2p1/2  1/2   1   2      -3.99540081         6005.777    -0.333
   1   2p3/2  3/2  -2   2      -3.96307484         3544.220     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    -355.62506856     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506850      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584179      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583852       154129.730     0.999
                                                      0.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867323       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867237        -8615.511    -0.333
   2   2p1/2 -1/2   1   5     -31.69167097       -45067.938     0.332
   2   2p3/2  1/2  -2   6     -31.26867150         8615.422     0.333
   2   2p1/2  1/2   1   2     -31.69167181        45068.024    -0.332
   2   2p3/2  3/2  -2   2     -31.26867064        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275362       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274422        21224.901     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060785        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060477         -989.234    -0.333
   2   3p1/2 -1/2   1   5      -1.68871553        -5188.416     0.333
   2   3p3/2  1/2  -2   3      -1.64060170          988.914     0.333
   2   3p1/2  1/2   1   3      -1.68871861         5188.737    -0.333
   2   3p3/2  3/2  -2   3      -1.64059863         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353385     -2023733.330    -0.991
   3   1s1/2  1/2  -1   1    -392.03353371      2023733.333     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893969      -180157.896    -0.998
   3   2s1/2  1/2  -1   2     -42.98891965       180158.006     0.998
                                                      0.110    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299645       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299119       -10092.287    -0.333
   3   2p1/2 -1/2   1   5     -36.11327808       -53013.220     0.332
   3   2p3/2  1/2  -2   2     -35.59298593        10091.774     0.333
   3   2p1/2  1/2   1   2     -36.11328323        53013.714    -0.332
   3   2p3/2  3/2  -2   2     -35.59298067        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549569       -25390.295    -1.000
   3   3s1/2  1/2  -1   3      -3.93544365        25390.260     1.000
                                                     -0.035     0.000

   3   3p3/2 -3/2  -2  14      -2.01779813        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778115        -1200.766    -0.332
   3   3p1/2 -1/2   1   5      -2.07920502        -6322.212     0.332
   3   3p3/2  1/2  -2   3      -2.01776418         1199.089     0.334
   3   3p1/2  1/2   1   3      -2.07922204         6323.897    -0.334
   3   3p3/2  3/2  -2   3      -2.01774722         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.078
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000015

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577065     -2312159.711    -0.990
   4   1s1/2  1/2  -1   1    -430.20577022      2312159.720     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107163      -209109.025    -0.998
   4   2s1/2  1/2  -1   2     -48.05101579       209109.335     0.998
                                                      0.310    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569938       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568478       -11729.528    -0.333
   4   2p1/2 -1/2   1   5     -40.73926334       -61882.466     0.332
   4   2p3/2  1/2  -2   3     -40.10567019        11728.169     0.333
   4   2p1/2  1/2   1   3     -40.73927762        61883.772    -0.332
   4   2p3/2  3/2  -2   2     -40.10565559        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056764       -29940.893    -1.000
   4   3s1/2  1/2  -1   3      -4.49043642        29940.759     1.000
                                                     -0.134     0.000

   4   3p3/2 -3/2  -2  14      -2.38351270        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347013        -1430.234    -0.332
   4   3p1/2 -1/2   1   5      -2.46014137        -7560.739     0.332
   4   3p3/2  1/2  -2   3      -2.38342760         1426.224     0.335
   4   3p1/2  1/2   1   3      -2.46018409         7564.779    -0.334
   4   3p3/2  3/2  -2   3      -2.38338512         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873492      -345274.864    -0.997
   5   1s1/2  1/2  -1   1    -109.40873505       345274.864     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666535       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666544        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758278        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758281        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993361        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758283         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993358         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758286         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568465     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568446      1761353.916     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818784      -154128.833    -0.999
   6   2s1/2  1/2  -1   2     -38.15818754       154128.834     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083850       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083839        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71382861       -45067.159     0.332
   6   2p3/2  1/2  -2   7     -31.29083828         8615.309     0.333
   6   2p1/2  1/2   1   2     -31.71382872        45067.170    -0.332
   6   2p3/2  3/2  -2   1     -31.29083817        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989223       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989112        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624950        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624908         -991.312    -0.333
   6   3p1/2 -1/2   1   5      -1.70449804        -5199.889     0.333
   6   3p3/2  1/2  -2   2      -1.65624867          991.269     0.333
   6   3p1/2  1/2   1   2      -1.70449846         5199.931    -0.333
   6   3p3/2  3/2  -2   2      -1.65624825         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314865     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314853      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904575      -180158.072    -0.998
   7   2s1/2  1/2  -1   2     -43.00905461       180158.022     0.998
                                                     -0.050     0.000

   7   2p3/2 -3/2  -2   9     -35.61304184       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304414       -10091.882    -0.333
   7   2p1/2 -1/2   1   5     -36.13333605       -53013.372     0.332
   7   2p3/2  1/2  -2   3     -35.61304645        10092.107     0.333
   7   2p1/2  1/2   1   2     -36.13333379        53013.155    -0.332
   7   2p3/2  3/2  -2   2     -35.61304875        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214337       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216616        25412.116     1.000
                                                      0.017    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340437        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341176        -1201.333    -0.334
   7   3p1/2 -1/2   1   5      -2.09496905        -6332.461     0.333
   7   3p3/2  1/2  -2   3      -2.03341915         1202.063     0.333
   7   3p1/2  1/2   1   3      -2.09496163         6331.726    -0.333
   7   3p3/2  3/2  -2   3      -2.03342655         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850932     -2312161.984    -0.990
   8   1s1/2  1/2  -1   1    -430.21850986      2312161.966     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06297717      -209110.542    -0.998
   8   2s1/2  1/2  -1   3     -48.06308997       209109.914     0.998
                                                     -0.628     0.000

   8   2p3/2 -3/2  -2   9     -40.11767567       -35186.859    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770512       -11727.564    -0.333
   8   2p1/2 -1/2   1   5     -40.75133270       -61884.895     0.332
   8   2p3/2  1/2  -2   3     -40.11773457        11730.307     0.333
   8   2p1/2  1/2   1   3     -40.75130390        61882.260    -0.331
   8   2p3/2  3/2  -2   2     -40.11776402        35186.753     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50098841       -29952.172    -1.000
   8   3s1/2  1/2  -1   3      -4.50125290        29952.446     1.000
                                                      0.274    -0.000

   8   3p3/2 -3/2  -2  14      -2.39335558        -4287.698    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344106        -1425.225    -0.336
   8   3p1/2 -1/2   1   5      -2.47030781        -7571.980     0.336
   8   3p3/2  1/2  -2   3      -2.39352673         1433.301     0.330
   8   3p1/2  1/2   1   3      -2.47022175         7563.842    -0.330
   8   3p3/2  3/2  -2   3      -2.39361259         4287.760     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.371
                                      (S)            -0.373
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211408
                  INT       -0.0321211408     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000024422
                  INT       -0.0000024422     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000600
                  INT        0.0000000600     RAT   0.9999999996
 IT   2  charge   DNS       -0.0280260727
                  INT       -0.0280260727     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000048874
                  INT       -0.0000048874     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015672
                  INT       -0.0000015672     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037494
                  INT       -0.0032037494     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000523268
                  INT       -0.0000523268     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011008
                  INT        0.0000011008     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032890
                  INT        0.0133032890     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000658510
                  INT       -0.0000658510     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000884
                  INT       -0.0000000884     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326983887
                  INT       -0.0326983887     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000025098
                  INT       -0.0000025098     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000026
                  INT       -0.0000000026     RAT   0.9999999987
 IT   6  charge   DNS       -0.0482349865
                  INT       -0.0482349865     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000126241
                  INT       -0.0000126241     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003640
                  INT        0.0000003640     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105146
                  INT       -0.0396105146     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046765
                  INT        0.0000046765     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011366
                  INT       -0.0000011366     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179256
                  INT       -0.0221179256     RAT   1.0000000000
 IT   8  spin     DNS        0.0000987364
                  INT        0.0000987364     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000049178
                  INT       -0.0000049178     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000304
 <SCF>:     TOTDOSEF    31.3324798978  TOTDOSEFX   31.3324798978

 <CHRDNS>:  TOTNOS       9.0000000304  DQ           0.0000000304
 <CHRDNS>:  TOTDOS      31.3324798978  TOTDOSX     31.3324798978


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000003 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873700


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0100  -0.0001   0.00046 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2928   3.8983   -0.0103  -0.0001   0.00046 -0.00001    -0.04 v+c   -0.02
 E_band         2.21300431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    2.5586   0.7313   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0062  -0.0008   0.00020  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0064  -0.0008   0.00020  0.00001    -0.08 v+c    0.00
 E_band         2.86275267 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.19
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0044  -0.0018  -0.00047  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0043  -0.0019  -0.00047  0.00002    -0.13 v+c    0.05
 E_band         3.49914916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0040  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0041  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.00
 E_band         2.16561750 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0069   0.0003  -0.00021 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0071   0.0003  -0.00021 -0.00001     0.02 v+c   -0.02
 E_band         2.80905274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.22 s     -0.37
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0059   0.0037   0.00130 -0.00005    -0.03 cor   -0.37
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0060   0.0037   0.00130 -0.00005     0.18 v+c   -0.19
 E_band         3.45958577 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608288 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679099796146     
 <SCF>:   QEL    21.898326079814037     
 <SCF>:   QEL    22.991719010569348     
 <SCF>:   QEL    24.070928291796040     
 <SCF>:   QEL    13.009002008995582     
 <SCF>:   QEL    21.932544075696317     
 <SCF>:   QEL    23.023729185301317     
 <SCF>:   QEL    24.104153291243403     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  9.5509D-07     B =  5.1807D-07
     rms-error for type  2:  V =  8.7774D-07     B =  1.7126D-06
     rms-error for type  3:  V =  6.2017D-07     B =  1.4404D-06
     rms-error for type  4:  V =  2.0316D-07     B =  5.3417D-06
     rms-error for type  5:  V =  1.0443D-06     B =  6.8343D-07
     rms-error for type  6:  V =  3.0180D-07     B =  7.1367D-07
     rms-error for type  7:  V =  1.2354D-06     B =  1.2502D-06
     rms-error for type  8:  V =  8.8918D-07     B =  9.0029D-06
     iter. 140     average:  V =  1.2354D-06     B =  9.0029D-06

     execution time for last iteration        11.940 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 140 ERR 0.124E-05 0.900E-05 EF  0.69874 -0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218510     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930028      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929993       345271.880     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230269       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230230        23338.527     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307525        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307510        -1181.421    -0.333
   1   2p1/2 -1/2   1   6      -3.99540060        -6005.749     0.333
   1   2p3/2  1/2  -2   2      -3.96307494         1181.392     0.333
   1   2p1/2  1/2   1   2      -3.99540076         6005.777    -0.333
   1   2p3/2  3/2  -2   2      -3.96307479         3544.220     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    -355.62506867     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506861      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584173      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13583850       154129.730     0.999
                                                      0.017    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867319       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867234        -8615.510    -0.333
   2   2p1/2 -1/2   1   5     -31.69167095       -45067.939     0.332
   2   2p3/2  1/2  -2   6     -31.26867148         8615.423     0.333
   2   2p1/2  1/2   1   2     -31.69167179        45068.023    -0.332
   2   2p3/2  3/2  -2   2     -31.26867063        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275355       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274424        21224.901     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64060779        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060474         -989.232    -0.333
   2   3p1/2 -1/2   1   5      -1.68871552        -5188.418     0.333
   2   3p3/2  1/2  -2   3      -1.64060170          988.916     0.333
   2   3p1/2  1/2   1   3      -1.68871857         5188.735    -0.333
   2   3p3/2  3/2  -2   3      -1.64059865         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353413     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353399      2023733.334     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893970      -180157.897    -0.998
   3   2s1/2  1/2  -1   2     -42.98891972       180158.006     0.998
                                                      0.110    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299650       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299125       -10092.287    -0.333
   3   2p1/2 -1/2   1   5     -36.11327815       -53013.221     0.332
   3   2p3/2  1/2  -2   2     -35.59298600        10091.775     0.333
   3   2p1/2  1/2   1   2     -36.11328329        53013.714    -0.332
   3   2p3/2  3/2  -2   2     -35.59298076        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549561       -25390.295    -1.000
   3   3s1/2  1/2  -1   3      -3.93544372        25390.260     1.000
                                                     -0.034     0.000

   3   3p3/2 -3/2  -2  14      -2.01779805        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778112        -1200.763    -0.332
   3   3p1/2 -1/2   1   5      -2.07920504        -6322.215     0.332
   3   3p3/2  1/2  -2   3      -2.01776420         1199.092     0.334
   3   3p1/2  1/2   1   3      -2.07922201         6323.894    -0.334
   3   3p3/2  3/2  -2   3      -2.01774729         3599.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.078
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000015

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577082     -2312159.711    -0.990
   4   1s1/2  1/2  -1   1    -430.20577040      2312159.720     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107151      -209109.026    -0.998
   4   2s1/2  1/2  -1   2     -48.05101592       209109.335     0.998
                                                      0.309    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569930       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568477       -11729.525    -0.333
   4   2p1/2 -1/2   1   5     -40.73926339       -61882.469     0.332
   4   2p3/2  1/2  -2   3     -40.10567024        11728.172     0.333
   4   2p1/2  1/2   1   3     -40.73927760        61883.769    -0.332
   4   2p3/2  3/2  -2   2     -40.10565570        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056735       -29940.893    -1.000
   4   3s1/2  1/2  -1   3      -4.49043670        29940.759     1.000
                                                     -0.133     0.000

   4   3p3/2 -3/2  -2  14      -2.38351242        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38347003        -1430.225    -0.332
   4   3p1/2 -1/2   1   5      -2.46014146        -7560.747     0.332
   4   3p3/2  1/2  -2   3      -2.38342769         1426.232     0.335
   4   3p1/2  1/2   1   3      -2.46018399         7564.770    -0.334
   4   3p3/2  3/2  -2   3      -2.38338540         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873476      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873488       345274.864     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666529       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666537        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758272        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758274        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993354        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758277         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993352         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758280         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568433     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568414      1761353.916     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818771      -154128.833    -0.999
   6   2s1/2  1/2  -1   2     -38.15818738       154128.834     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083834       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083823        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71382844       -45067.159     0.332
   6   2p3/2  1/2  -2   7     -31.29083812         8615.308     0.333
   6   2p1/2  1/2   1   2     -31.71382856        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083800        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989224       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989108        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624950        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624907         -991.312    -0.333
   6   3p1/2 -1/2   1   5      -1.70449802        -5199.888     0.333
   6   3p3/2  1/2  -2   2      -1.65624864          991.268     0.333
   6   3p1/2  1/2   1   2      -1.70449845         5199.932    -0.333
   6   3p3/2  3/2  -2   2      -1.65624821         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314843     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314831      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904565      -180158.072    -0.998
   7   2s1/2  1/2  -1   2     -43.00905447       180158.022     0.998
                                                     -0.049     0.000

   7   2p3/2 -3/2  -2   9     -35.61304172       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304402       -10091.882    -0.333
   7   2p1/2 -1/2   1   5     -36.13333591       -53013.371     0.332
   7   2p3/2  1/2  -2   3     -35.61304631        10092.106     0.333
   7   2p1/2  1/2   1   2     -36.13333367        53013.156    -0.332
   7   2p3/2  3/2  -2   2     -35.61304861        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214341       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216610        25412.116     1.000
                                                      0.017    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340441        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341177        -1201.335    -0.334
   7   3p1/2 -1/2   1   5      -2.09496902        -6332.459     0.333
   7   3p3/2  1/2  -2   3      -2.03341913         1202.062     0.333
   7   3p1/2  1/2   1   3      -2.09496164         6331.728    -0.333
   7   3p3/2  3/2  -2   3      -2.03342649         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850960     -2312161.984    -0.990
   8   1s1/2  1/2  -1   1    -430.21851015      2312161.966     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06297750      -209110.541    -0.998
   8   2s1/2  1/2  -1   3     -48.06308982       209109.916     0.998
                                                     -0.625     0.000

   8   2p3/2 -3/2  -2   9     -40.11767596       -35186.858    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770529       -11727.570    -0.333
   8   2p1/2 -1/2   1   5     -40.75133275       -61884.890     0.332
   8   2p3/2  1/2  -2   3     -40.11773461        11730.301     0.333
   8   2p1/2  1/2   1   3     -40.75130407        61882.266    -0.331
   8   2p3/2  3/2  -2   2     -40.11776394        35186.753     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50098896       -29952.173    -1.000
   8   3s1/2  1/2  -1   3      -4.50125234        29952.445     1.000
                                                      0.273    -0.000

   8   3p3/2 -3/2  -2  14      -2.39335611        -4287.699    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344124        -1425.241    -0.336
   8   3p1/2 -1/2   1   5      -2.47030763        -7571.963     0.336
   8   3p3/2  1/2  -2   3      -2.39352655         1433.284     0.330
   8   3p1/2  1/2   1   3      -2.47022192         7563.859    -0.330
   8   3p3/2  3/2  -2   3      -2.39361205         4287.760     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.370
                                      (S)            -0.371
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211394
                  INT       -0.0321211394     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000024313
                  INT       -0.0000024313     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000597
                  INT        0.0000000597     RAT   0.9999999995
 IT   2  charge   DNS       -0.0280260798
                  INT       -0.0280260798     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000048597
                  INT       -0.0000048597     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015612
                  INT       -0.0000015612     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037525
                  INT       -0.0032037525     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000521257
                  INT       -0.0000521257     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010971
                  INT        0.0000010971     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032930
                  INT        0.0133032930     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000655713
                  INT       -0.0000655713     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000877
                  INT       -0.0000000877     RAT   1.0000000007
 IT   5  charge   DNS       -0.0326983881
                  INT       -0.0326983881     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000024994
                  INT       -0.0000024994     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000026
                  INT       -0.0000000026     RAT   1.0000000155
 IT   6  charge   DNS       -0.0482349851
                  INT       -0.0482349851     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000125742
                  INT       -0.0000125742     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003629
                  INT        0.0000003629     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105123
                  INT       -0.0396105123     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046598
                  INT        0.0000046598     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011316
                  INT       -0.0000011316     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179225
                  INT       -0.0221179225     RAT   1.0000000000
 IT   8  spin     DNS        0.0000983302
                  INT        0.0000983302     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000048969
                  INT       -0.0000048969     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997888
 <SCF>:     TOTDOSEF    31.3324821714  TOTDOSEFX   31.3324821714

 <CHRDNS>:  TOTNOS       8.9999997888  DQ          -0.0000002112
 <CHRDNS>:  TOTDOS      31.3324821714  TOTDOSX     31.3324821714


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000021 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873701


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0099  -0.0001   0.00046 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2928   3.8983   -0.0102  -0.0001   0.00045 -0.00001    -0.04 v+c   -0.02
 E_band         2.21300433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    2.5586   0.7313   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0062  -0.0008   0.00020  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.3143   4.9917   -0.0063  -0.0008   0.00020  0.00001    -0.08 v+c    0.00
 E_band         2.86275269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0044  -0.0018  -0.00047  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0043  -0.0019  -0.00047  0.00002    -0.13 v+c    0.05
 E_band         3.49914921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0040  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0041  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.00
 E_band         2.16561753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0069   0.0003  -0.00021 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0071   0.0003  -0.00021 -0.00001     0.02 v+c   -0.02
 E_band         2.80905277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.22 s     -0.37
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0058   0.0037   0.00129 -0.00005    -0.03 cor   -0.37
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0059   0.0037   0.00129 -0.00005     0.18 v+c   -0.19
 E_band         3.45958581 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608294 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679066148660     
 <SCF>:   QEL    21.898326091844304     
 <SCF>:   QEL    22.991718997690118     
 <SCF>:   QEL    24.070928314502993     
 <SCF>:   QEL    13.009002014171850     
 <SCF>:   QEL    21.932544096837645     
 <SCF>:   QEL    23.023729167282905     
 <SCF>:   QEL    24.104153313787524     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  7.1759D-07     B =  5.0239D-07
     rms-error for type  2:  V =  5.3296D-07     B =  1.5584D-06
     rms-error for type  3:  V =  4.6723D-07     B =  1.5251D-06
     rms-error for type  4:  V =  3.7095D-07     B =  5.3119D-06
     rms-error for type  5:  V =  8.2632D-07     B =  6.7021D-07
     rms-error for type  6:  V =  2.1580D-07     B =  6.0339D-07
     rms-error for type  7:  V =  6.9314D-07     B =  1.2410D-06
     rms-error for type  8:  V =  5.4867D-07     B =  8.9826D-06
     iter. 141     average:  V =  8.2632D-07     B =  8.9826D-06

     execution time for last iteration        11.933 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 141 ERR 0.826E-06 0.898E-05 EF  0.69874  0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38930003      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929968       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230258       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230220        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307515        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307500        -1181.420    -0.333
   1   2p1/2 -1/2   1   6      -3.99540051        -6005.749     0.333
   1   2p3/2  1/2  -2   2      -3.96307485         1181.393     0.333
   1   2p1/2  1/2   1   2      -3.99540066         6005.777    -0.333
   1   2p3/2  3/2  -2   2      -3.96307470         3544.220     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    -355.62506887     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506881      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584152      -154129.714    -0.999
   2   2s1/2  1/2  -1   2     -38.13583847       154129.730     0.999
                                                      0.016    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867303       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867222        -8615.508    -0.333
   2   2p1/2 -1/2   1   5     -31.69167088       -45067.941     0.332
   2   2p3/2  1/2  -2   6     -31.26867141         8615.425     0.333
   2   2p1/2  1/2   1   2     -31.69167168        45068.021    -0.332
   2   2p3/2  3/2  -2   2     -31.26867060        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275322       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274443        21224.900     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060747        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060460         -989.223    -0.333
   2   3p1/2 -1/2   1   5      -1.68871555        -5188.427     0.333
   2   3p3/2  1/2  -2   3      -1.64060173          988.925     0.333
   2   3p1/2  1/2   1   3      -1.68871843         5188.726    -0.333
   2   3p3/2  3/2  -2   3      -1.64059885         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353477     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353464      2023733.334     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893962      -180157.899    -0.998
   3   2s1/2  1/2  -1   2     -42.98892004       180158.006     0.998
                                                      0.108    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299651       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299137       -10092.281    -0.333
   3   2p1/2 -1/2   1   5     -36.11327838       -53013.226     0.332
   3   2p3/2  1/2  -2   2     -35.59298623        10091.780     0.333
   3   2p1/2  1/2   1   2     -36.11328341        53013.709    -0.332
   3   2p3/2  3/2  -2   2     -35.59298109        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549507       -25390.294    -1.000
   3   3s1/2  1/2  -1   3      -3.93544422        25390.261     1.000
                                                     -0.034     0.000

   3   3p3/2 -3/2  -2  14      -2.01779753        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778094        -1200.747    -0.332
   3   3p1/2 -1/2   1   5      -2.07920519        -6322.232     0.332
   3   3p3/2  1/2  -2   3      -2.01776436         1199.108     0.334
   3   3p1/2  1/2   1   3      -2.07922182         6323.878    -0.334
   3   3p3/2  3/2  -2   3      -2.01774778         3599.776     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000015

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577122     -2312159.712    -0.990
   4   1s1/2  1/2  -1   1    -430.20577081      2312159.721     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107115      -209109.028    -0.998
   4   2s1/2  1/2  -1   2     -48.05101632       209109.333     0.998
                                                      0.305    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569905       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568472       -11729.516    -0.333
   4   2p1/2 -1/2   1   5     -40.73926354       -61882.478     0.332
   4   2p3/2  1/2  -2   3     -40.10567038        11728.181     0.333
   4   2p1/2  1/2   1   3     -40.73927756        61883.760    -0.332
   4   2p3/2  3/2  -2   2     -40.10565605        35186.571     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056644       -29940.892    -1.000
   4   3s1/2  1/2  -1   3      -4.49043757        29940.760     1.000
                                                     -0.131     0.000

   4   3p3/2 -3/2  -2  14      -2.38351153        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346973        -1430.197    -0.332
   4   3p1/2 -1/2   1   5      -2.46014173        -7560.775     0.332
   4   3p3/2  1/2  -2   3      -2.38342796         1426.259     0.335
   4   3p1/2  1/2   1   3      -2.46018369         7564.742    -0.334
   4   3p3/2  3/2  -2   3      -2.38338625         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.182
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873438      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873451       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666512       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666521        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758256        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758259        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993339        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758262         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993336         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758264         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568349     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568330      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818733      -154128.832    -0.999
   6   2s1/2  1/2  -1   2     -38.15818697       154128.833     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083791       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083778        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71382799       -45067.158     0.332
   6   2p3/2  1/2  -2   7     -31.29083766         8615.308     0.333
   6   2p1/2  1/2   1   2     -31.71382811        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083754        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989223       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989096        21253.740     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624950        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624903         -991.314    -0.333
   6   3p1/2 -1/2   1   5      -1.70449794        -5199.886     0.333
   6   3p3/2  1/2  -2   2      -1.65624857          991.266     0.333
   6   3p1/2  1/2   1   2      -1.70449841         5199.934    -0.333
   6   3p3/2  3/2  -2   2      -1.65624810         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314784     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314773      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904534      -180158.071    -0.998
   7   2s1/2  1/2  -1   2     -43.00905417       180158.022     0.998
                                                     -0.049     0.000

   7   2p3/2 -3/2  -2   9     -35.61304138       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304368       -10091.882    -0.333
   7   2p1/2 -1/2   1   5     -36.13333557       -53013.371     0.332
   7   2p3/2  1/2  -2   3     -35.61304597        10092.106     0.333
   7   2p1/2  1/2   1   2     -36.13333332        53013.156    -0.332
   7   2p3/2  3/2  -2   2     -35.61304826        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214338       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216607        25412.116     1.000
                                                      0.017    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340438        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341174        -1201.335    -0.334
   7   3p1/2 -1/2   1   5      -2.09496899        -6332.459     0.333
   7   3p3/2  1/2  -2   3      -2.03341910         1202.062     0.333
   7   3p1/2  1/2   1   3      -2.09496161         6331.728    -0.333
   7   3p3/2  3/2  -2   3      -2.03342646         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851036     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21851089      2312161.967     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06297906      -209110.535    -0.998
   8   2s1/2  1/2  -1   3     -48.06308878       209109.924     0.998
                                                     -0.611     0.000

   8   2p3/2 -3/2  -2   9     -40.11767729       -35186.857    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770593       -11727.602    -0.333
   8   2p1/2 -1/2   1   5     -40.75133273       -61884.860     0.332
   8   2p3/2  1/2  -2   3     -40.11773458        11730.269     0.333
   8   2p1/2  1/2   1   3     -40.75130471        61882.297    -0.331
   8   2p3/2  3/2  -2   2     -40.11776324        35186.754     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50099200       -29952.176    -1.000
   8   3s1/2  1/2  -1   3      -4.50124928        29952.443     1.000
                                                      0.266    -0.000

   8   3p3/2 -3/2  -2  14      -2.39335906        -4287.699    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344222        -1425.334    -0.336
   8   3p1/2 -1/2   1   5      -2.47030661        -7571.871     0.336
   8   3p3/2  1/2  -2   3      -2.39352555         1433.190     0.330
   8   3p1/2  1/2   1   3      -2.47022289         7563.954    -0.330
   8   3p3/2  3/2  -2   3      -2.39360907         4287.760     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.361
                                      (S)            -0.363
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000025


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211374
                  INT       -0.0321211374     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023670
                  INT       -0.0000023670     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000584
                  INT        0.0000000584     RAT   1.0000000009
 IT   2  charge   DNS       -0.0280260916
                  INT       -0.0280260916     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000046757
                  INT       -0.0000046757     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015276
                  INT       -0.0000015276     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037581
                  INT       -0.0032037581     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000510500
                  INT       -0.0000510500     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010790
                  INT        0.0000010790     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033013
                  INT        0.0133033013     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000642630
                  INT       -0.0000642630     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000903
                  INT       -0.0000000903     RAT   0.9999999994
 IT   5  charge   DNS       -0.0326983871
                  INT       -0.0326983871     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000024398
                  INT       -0.0000024398     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000020
                  INT       -0.0000000020     RAT   1.0000000084
 IT   6  charge   DNS       -0.0482349820
                  INT       -0.0482349820     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000122692
                  INT       -0.0000122692     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003607
                  INT        0.0000003607     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105078
                  INT       -0.0396105078     RAT   1.0000000000
 IT   7  spin     DNS        0.0000047815
                  INT        0.0000047815     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011132
                  INT       -0.0000011132     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179191
                  INT       -0.0221179191     RAT   1.0000000000
 IT   8  spin     DNS        0.0000962897
                  INT        0.0000962897     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000047878
                  INT       -0.0000047878     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993146
 <SCF>:     TOTDOSEF    31.3324860544  TOTDOSEFX   31.3324860544

 <CHRDNS>:  TOTNOS       8.9999993146  DQ          -0.0000006854
 <CHRDNS>:  TOTDOS      31.3324860544  TOTDOSX     31.3324860544


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000069 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69873703


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0007  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.01
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0097  -0.0001   0.00045 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2928   3.8983   -0.0100  -0.0001   0.00045 -0.00001    -0.04 v+c   -0.02
 E_band         2.21300441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    2.5586   0.7313   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0061  -0.0008   0.00019  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0062  -0.0008   0.00019  0.00001    -0.08 v+c    0.00
 E_band         2.86275277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0043  -0.0018  -0.00047  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0043  -0.0018  -0.00047  0.00002    -0.13 v+c    0.05
 E_band         3.49914933 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0039  -0.0000  -0.00018  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0041  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.00
 E_band         2.16561761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0068   0.0003  -0.00020 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0069   0.0003  -0.00021 -0.00001     0.02 v+c   -0.02
 E_band         2.80905286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0057   0.0036   0.00126 -0.00005    -0.03 cor   -0.36
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0058   0.0036   0.00126 -0.00005     0.18 v+c   -0.18
 E_band         3.45958591 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608311 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679050917528     
 <SCF>:   QEL    21.898326135183282     
 <SCF>:   QEL    22.991718971831531     
 <SCF>:   QEL    24.070928331348448     
 <SCF>:   QEL    13.009002001577141     
 <SCF>:   QEL    21.932544119197605     
 <SCF>:   QEL    23.023729146336706     
 <SCF>:   QEL    24.104153317227439     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.6855D-07     B =  4.1526D-07
     rms-error for type  2:  V =  4.0556D-07     B =  7.9917D-07
     rms-error for type  3:  V =  1.8541D-07     B =  1.6821D-06
     rms-error for type  4:  V =  4.3692D-07     B =  5.7493D-06
     rms-error for type  5:  V =  6.4663D-07     B =  6.7606D-07
     rms-error for type  6:  V =  2.7659D-07     B =  4.6430D-07
     rms-error for type  7:  V =  1.7801D-07     B =  1.4905D-06
     rms-error for type  8:  V =  1.0623D-07     B =  8.5206D-06
     iter. 142     average:  V =  6.4663D-07     B =  8.5206D-06

     execution time for last iteration        11.927 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 142 ERR 0.647E-06 0.852E-05 EF  0.69874  0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929993      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929960       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230254       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230217        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307511        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307496        -1181.420    -0.333
   1   2p1/2 -1/2   1   6      -3.99540048        -6005.749     0.333
   1   2p3/2  1/2  -2   2      -3.96307482         1181.393     0.333
   1   2p1/2  1/2   1   2      -3.99540063         6005.776    -0.333
   1   2p3/2  3/2  -2   2      -3.96307467         3544.220     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    -355.62506896     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506890      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584143      -154129.714    -0.999
   2   2s1/2  1/2  -1   2     -38.13583848       154129.730     0.999
                                                      0.016    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867296       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867218        -8615.506    -0.333
   2   2p1/2 -1/2   1   5     -31.69167086       -45067.943     0.332
   2   2p3/2  1/2  -2   6     -31.26867140         8615.426     0.333
   2   2p1/2  1/2   1   2     -31.69167163        45068.020    -0.332
   2   2p3/2  3/2  -2   2     -31.26867061        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275304       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274456        21224.900     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060730        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060453         -989.218    -0.333
   2   3p1/2 -1/2   1   5      -1.68871558        -5188.432     0.333
   2   3p3/2  1/2  -2   3      -1.64060175          988.930     0.333
   2   3p1/2  1/2   1   3      -1.68871836         5188.721    -0.333
   2   3p3/2  3/2  -2   3      -1.64059898         2967.222     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:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353504     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353490      2023733.335     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893957      -180157.899    -0.998
   3   2s1/2  1/2  -1   2     -42.98892020       180158.006     0.998
                                                      0.106    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299650       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299141       -10092.279    -0.333
   3   2p1/2 -1/2   1   5     -36.11327848       -53013.229     0.332
   3   2p3/2  1/2  -2   2     -35.59298633        10091.783     0.333
   3   2p1/2  1/2   1   2     -36.11328346        53013.707    -0.332
   3   2p3/2  3/2  -2   2     -35.59298124        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549480       -25390.294    -1.000
   3   3s1/2  1/2  -1   3      -3.93544448        25390.261     1.000
                                                     -0.033     0.000

   3   3p3/2 -3/2  -2  14      -2.01779726        -3599.784    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778085        -1200.738    -0.333
   3   3p1/2 -1/2   1   5      -2.07920527        -6322.240     0.332
   3   3p3/2  1/2  -2   3      -2.01776444         1199.117     0.334
   3   3p1/2  1/2   1   3      -2.07922173         6323.869    -0.334
   3   3p3/2  3/2  -2   3      -2.01774804         3599.776     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577139     -2312159.712    -0.990
   4   1s1/2  1/2  -1   1    -430.20577098      2312159.721     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107093      -209109.030    -0.998
   4   2s1/2  1/2  -1   2     -48.05101657       209109.332     0.998
                                                      0.302    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569889       -35186.519    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568468       -11729.510    -0.333
   4   2p1/2 -1/2   1   5     -40.73926363       -61882.483     0.332
   4   2p3/2  1/2  -2   3     -40.10567047        11728.187     0.333
   4   2p1/2  1/2   1   3     -40.73927752        61883.755    -0.332
   4   2p3/2  3/2  -2   2     -40.10565626        35186.570     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056588       -29940.891    -1.000
   4   3s1/2  1/2  -1   3      -4.49043812        29940.761     1.000
                                                     -0.130     0.000

   4   3p3/2 -3/2  -2  14      -2.38351099        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346954        -1430.180    -0.332
   4   3p1/2 -1/2   1   5      -2.46014191        -7560.792     0.332
   4   3p3/2  1/2  -2   3      -2.38342814         1426.276     0.335
   4   3p1/2  1/2   1   3      -2.46018350         7564.726    -0.334
   4   3p3/2  3/2  -2   3      -2.38338678         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.180
                                      (S)             0.181
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873425      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873438       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666507       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666515        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758250        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758253        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993333        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758256         1182.263     0.333
   5   2p1/2  1/2   1   2      -4.00993330         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758259         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568315     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568297      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818719      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818680       154128.833     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083774       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083761        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71382781       -45067.158     0.332
   6   2p3/2  1/2  -2   7     -31.29083748         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71382794        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083735        25845.942     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989226       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989089        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624953        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624903         -991.316    -0.333
   6   3p1/2 -1/2   1   5      -1.70449790        -5199.884     0.333
   6   3p3/2  1/2  -2   2      -1.65624853          991.264     0.333
   6   3p1/2  1/2   1   2      -1.70449840         5199.935    -0.333
   6   3p3/2  3/2  -2   2      -1.65624803         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314761     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314750      2023733.556     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904523      -180158.070    -0.998
   7   2s1/2  1/2  -1   2     -43.00905403       180158.021     0.998
                                                     -0.049     0.000

   7   2p3/2 -3/2  -2   9     -35.61304125       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304354       -10091.883    -0.333
   7   2p1/2 -1/2   1   5     -36.13333543       -53013.370     0.332
   7   2p3/2  1/2  -2   3     -35.61304583        10092.106     0.333
   7   2p1/2  1/2   1   2     -36.13333319        53013.156    -0.332
   7   2p3/2  3/2  -2   2     -35.61304812        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214340       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216602        25412.116     1.000
                                                      0.017    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340440        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341174        -1201.336    -0.334
   7   3p1/2 -1/2   1   5      -2.09496897        -6332.458     0.333
   7   3p3/2  1/2  -2   3      -2.03341908         1202.061     0.333
   7   3p1/2  1/2   1   3      -2.09496161         6331.729    -0.333
   7   3p3/2  3/2  -2   3      -2.03342642         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851068     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21851120      2312161.968     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06297986      -209110.531    -0.998
   8   2s1/2  1/2  -1   3     -48.06308820       209109.928     0.998
                                                     -0.603     0.000

   8   2p3/2 -3/2  -2   9     -40.11767797       -35186.857    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770625       -11727.619    -0.333
   8   2p1/2 -1/2   1   5     -40.75133269       -61884.844     0.332
   8   2p3/2  1/2  -2   3     -40.11773454        11730.253     0.333
   8   2p1/2  1/2   1   3     -40.75130503        61882.313    -0.331
   8   2p3/2  3/2  -2   2     -40.11776283        35186.755     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50099362       -29952.178    -1.000
   8   3s1/2  1/2  -1   3      -4.50124765        29952.441     1.000
                                                      0.263    -0.000

   8   3p3/2 -3/2  -2  14      -2.39336064        -4287.700    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344274        -1425.383    -0.336
   8   3p1/2 -1/2   1   5      -2.47030607        -7571.821     0.336
   8   3p3/2  1/2  -2   3      -2.39352503         1433.140     0.330
   8   3p1/2  1/2   1   3      -2.47022341         7564.004    -0.330
   8   3p3/2  3/2  -2   3      -2.39360749         4287.759     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.356
                                      (S)            -0.358
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211401
                  INT       -0.0321211401     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023326
                  INT       -0.0000023326     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000576
                  INT        0.0000000576     RAT   1.0000000006
 IT   2  charge   DNS       -0.0280260744
                  INT       -0.0280260744     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000045794
                  INT       -0.0000045794     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015099
                  INT       -0.0000015099     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037519
                  INT       -0.0032037519     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000504748
                  INT       -0.0000504748     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010692
                  INT        0.0000010692     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032961
                  INT        0.0133032961     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000635369
                  INT       -0.0000635369     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000911
                  INT       -0.0000000911     RAT   1.0000000008
 IT   5  charge   DNS       -0.0326983883
                  INT       -0.0326983883     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000024081
                  INT       -0.0000024081     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000018
                  INT       -0.0000000018     RAT   1.0000000456
 IT   6  charge   DNS       -0.0482349823
                  INT       -0.0482349823     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000121100
                  INT       -0.0000121100     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003592
                  INT        0.0000003592     RAT   0.9999999999
 IT   7  charge   DNS       -0.0396105126
                  INT       -0.0396105126     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048246
                  INT        0.0000048246     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011023
                  INT       -0.0000011023     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179296
                  INT       -0.0221179296     RAT   1.0000000000
 IT   8  spin     DNS        0.0000951831
                  INT        0.0000951831     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000047288
                  INT       -0.0000047288     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997402
 <SCF>:     TOTDOSEF    31.3324809046  TOTDOSEFX   31.3324809046

 <CHRDNS>:  TOTNOS       8.9999997402  DQ          -0.0000002598
 <CHRDNS>:  TOTDOS      31.3324809046  TOTDOSX     31.3324809046


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000026 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873704


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0006   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0096  -0.0001   0.00044 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0099  -0.0001   0.00044 -0.00001    -0.04 v+c   -0.02
 E_band         2.21300445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    2.5586   0.7313   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0060  -0.0008   0.00019  0.00001     0.01 cor    0.08
  f    0.3736   0.0634    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0061  -0.0008   0.00019  0.00001    -0.07 v+c    0.00
 E_band         2.86275280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0043  -0.0018  -0.00046  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0043  -0.0018  -0.00046  0.00002    -0.13 v+c    0.05
 E_band         3.49914937 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0039  -0.0000  -0.00017  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0040  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.00
 E_band         2.16561764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0067   0.0003  -0.00020 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0069   0.0003  -0.00020 -0.00001     0.02 v+c   -0.02
 E_band         2.80905290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0056   0.0035   0.00125 -0.00005    -0.03 cor   -0.36
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0058   0.0036   0.00125 -0.00005     0.17 v+c   -0.18
 E_band         3.45958595 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608318 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679048645564     
 <SCF>:   QEL    21.898326159897085     
 <SCF>:   QEL    22.991718966638732     
 <SCF>:   QEL    24.070928327288140     
 <SCF>:   QEL    13.009002010525263     
 <SCF>:   QEL    21.932544128133380     
 <SCF>:   QEL    23.023729140861501     
 <SCF>:   QEL    24.104153306429357     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.3250D-07     B =  3.4522D-07
     rms-error for type  2:  V =  8.1885D-07     B =  3.5670D-07
     rms-error for type  3:  V =  3.0483D-07     B =  1.8439D-06
     rms-error for type  4:  V =  3.4151D-07     B =  5.9636D-06
     rms-error for type  5:  V =  4.6344D-07     B =  6.9480D-07
     rms-error for type  6:  V =  3.6172D-07     B =  7.6773D-07
     rms-error for type  7:  V =  3.5366D-07     B =  1.5665D-06
     rms-error for type  8:  V =  1.0927D-07     B =  8.2829D-06
     iter. 143     average:  V =  8.1885D-07     B =  8.2829D-06

     execution time for last iteration        11.945 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 143 ERR 0.819E-06 0.828E-05 EF  0.69874  0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929993      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929959       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230254       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230217        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307511        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307496        -1181.420    -0.333
   1   2p1/2 -1/2   1   6      -3.99540048        -6005.750     0.333
   1   2p3/2  1/2  -2   2      -3.96307482         1181.393     0.333
   1   2p1/2  1/2   1   2      -3.99540063         6005.776    -0.333
   1   2p3/2  3/2  -2   2      -3.96307467         3544.220     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    -355.62506899     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506893      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584143      -154129.714    -0.999
   2   2s1/2  1/2  -1   2     -38.13583851       154129.730     0.999
                                                      0.016    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867296       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867219        -8615.506    -0.333
   2   2p1/2 -1/2   1   5     -31.69167088       -45067.943     0.332
   2   2p3/2  1/2  -2   6     -31.26867141         8615.427     0.333
   2   2p1/2  1/2   1   2     -31.69167164        45068.020    -0.332
   2   2p3/2  3/2  -2   2     -31.26867064        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275300       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274461        21224.900     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060726        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060451         -989.217    -0.333
   2   3p1/2 -1/2   1   5      -1.68871559        -5188.433     0.333
   2   3p3/2  1/2  -2   3      -1.64060177          988.932     0.333
   2   3p1/2  1/2   1   3      -1.68871834         5188.719    -0.333
   2   3p3/2  3/2  -2   3      -1.64059903         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353506     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353492      2023733.335     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893953      -180157.900    -0.998
   3   2s1/2  1/2  -1   2     -42.98892025       180158.006     0.998
                                                      0.106    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299647       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299141       -10092.278    -0.333
   3   2p1/2 -1/2   1   5     -36.11327850       -53013.230     0.332
   3   2p3/2  1/2  -2   2     -35.59298635        10091.784     0.333
   3   2p1/2  1/2   1   2     -36.11328346        53013.706    -0.332
   3   2p3/2  3/2  -2   2     -35.59298128        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549468       -25390.294    -1.000
   3   3s1/2  1/2  -1   3      -3.93544460        25390.261     1.000
                                                     -0.033     0.000

   3   3p3/2 -3/2  -2  14      -2.01779715        -3599.783    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778081        -1200.734    -0.333
   3   3p1/2 -1/2   1   5      -2.07920531        -6322.244     0.332
   3   3p3/2  1/2  -2   3      -2.01776448         1199.121     0.334
   3   3p1/2  1/2   1   3      -2.07922170         6323.865    -0.334
   3   3p3/2  3/2  -2   3      -2.01774816         3599.776     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.075
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577140     -2312159.712    -0.990
   4   1s1/2  1/2  -1   1    -430.20577100      2312159.721     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107084      -209109.030    -0.998
   4   2s1/2  1/2  -1   2     -48.05101666       209109.331     0.998
                                                      0.301    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569883       -35186.520    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568467       -11729.508    -0.333
   4   2p1/2 -1/2   1   5     -40.73926365       -61882.485     0.332
   4   2p3/2  1/2  -2   3     -40.10567050        11728.189     0.333
   4   2p1/2  1/2   1   3     -40.73927751        61883.753    -0.332
   4   2p3/2  3/2  -2   2     -40.10565634        35186.570     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056568       -29940.891    -1.000
   4   3s1/2  1/2  -1   3      -4.49043833        29940.761     1.000
                                                     -0.130     0.000

   4   3p3/2 -3/2  -2  14      -2.38351079        -4284.686    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346948        -1430.174    -0.332
   4   3p1/2 -1/2   1   5      -2.46014198        -7560.799     0.332
   4   3p3/2  1/2  -2   3      -2.38342821         1426.283     0.335
   4   3p1/2  1/2   1   3      -2.46018343         7564.719    -0.334
   4   3p3/2  3/2  -2   3      -2.38338698         4284.656     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.179
                                      (S)             0.180
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873424      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873437       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666507       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666515        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758250        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758253        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993333        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758256         1182.263     0.333
   5   2p1/2  1/2   1   2      -4.00993330         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758259         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568315     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568297      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818720      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818680       154128.833     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083775       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083762        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71382781       -45067.158     0.332
   6   2p3/2  1/2  -2   7     -31.29083749         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71382794        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083736        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989227       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989089        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624954        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624903         -991.316    -0.333
   6   3p1/2 -1/2   1   5      -1.70449791        -5199.884     0.333
   6   3p3/2  1/2  -2   2      -1.65624853          991.264     0.333
   6   3p1/2  1/2   1   2      -1.70449841         5199.935    -0.333
   6   3p3/2  3/2  -2   2      -1.65624803         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314760     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314750      2023733.556     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904523      -180158.070    -0.998
   7   2s1/2  1/2  -1   2     -43.00905403       180158.021     0.998
                                                     -0.049     0.000

   7   2p3/2 -3/2  -2   9     -35.61304125       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304354       -10091.883    -0.333
   7   2p1/2 -1/2   1   5     -36.13333542       -53013.370     0.332
   7   2p3/2  1/2  -2   3     -35.61304583        10092.106     0.333
   7   2p1/2  1/2   1   2     -36.13333319        53013.156    -0.332
   7   2p3/2  3/2  -2   2     -35.61304812        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214341       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216602        25412.116     1.000
                                                      0.017    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340441        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341174        -1201.336    -0.334
   7   3p1/2 -1/2   1   5      -2.09496897        -6332.458     0.333
   7   3p3/2  1/2  -2   3      -2.03341908         1202.061     0.333
   7   3p1/2  1/2   1   3      -2.09496161         6331.729    -0.333
   7   3p3/2  3/2  -2   3      -2.03342642         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000005

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851069     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21851122      2312161.968     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06298015      -209110.529    -0.998
   8   2s1/2  1/2  -1   3     -48.06308793       209109.929     0.998
                                                     -0.600     0.000

   8   2p3/2 -3/2  -2   9     -40.11767819       -35186.857    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770633       -11727.625    -0.333
   8   2p1/2 -1/2   1   5     -40.75133263       -61884.837     0.332
   8   2p3/2  1/2  -2   3     -40.11773447        11730.246     0.333
   8   2p1/2  1/2   1   3     -40.75130511        61882.320    -0.331
   8   2p3/2  3/2  -2   2     -40.11776262        35186.755     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50099428       -29952.179    -1.000
   8   3s1/2  1/2  -1   3      -4.50124700        29952.440     1.000
                                                      0.261    -0.000

   8   3p3/2 -3/2  -2  14      -2.39336127        -4287.700    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344296        -1425.402    -0.336
   8   3p1/2 -1/2   1   5      -2.47030586        -7571.801     0.336
   8   3p3/2  1/2  -2   3      -2.39352482         1433.120     0.330
   8   3p1/2  1/2   1   3      -2.47022363         7564.025    -0.330
   8   3p3/2  3/2  -2   3      -2.39360686         4287.759     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.355
                                      (S)            -0.356
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211419
                  INT       -0.0321211419     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023193
                  INT       -0.0000023193     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000574
                  INT        0.0000000574     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280260640
                  INT       -0.0280260640     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000045434
                  INT       -0.0000045434     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000015026
                  INT       -0.0000015026     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037478
                  INT       -0.0032037478     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000502391
                  INT       -0.0000502391     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010650
                  INT        0.0000010650     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032918
                  INT        0.0133032918     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000632527
                  INT       -0.0000632527     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000915
                  INT       -0.0000000915     RAT   1.0000000006
 IT   5  charge   DNS       -0.0326983891
                  INT       -0.0326983891     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000023954
                  INT       -0.0000023954     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000016
                  INT       -0.0000000016     RAT   1.0000000086
 IT   6  charge   DNS       -0.0482349834
                  INT       -0.0482349834     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000120449
                  INT       -0.0000120449     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003585
                  INT        0.0000003585     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105160
                  INT       -0.0396105160     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048435
                  INT        0.0000048435     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000010982
                  INT       -0.0000010982     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179355
                  INT       -0.0221179355     RAT   1.0000000000
 IT   8  spin     DNS        0.0000947382
                  INT        0.0000947382     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000047054
                  INT       -0.0000047054     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000417
 <SCF>:     TOTDOSEF    31.3324777588  TOTDOSEFX   31.3324777588

 <CHRDNS>:  TOTNOS       9.0000000417  DQ           0.0000000417
 <CHRDNS>:  TOTDOS      31.3324777588  TOTDOSX     31.3324777588


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873704


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0006   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7371   0.6657   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0096  -0.0001   0.00044 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0098  -0.0001   0.00044 -0.00001    -0.04 v+c   -0.02
 E_band         2.21300444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    2.5586   0.7313   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0059  -0.0008   0.00019  0.00001     0.01 cor    0.07
  f    0.3736   0.0634    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0061  -0.0008   0.00019  0.00001    -0.07 v+c    0.00
 E_band         2.86275280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.18
  p    2.4968   0.7718   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0043  -0.0018  -0.00046  0.00002     0.01 cor    0.18
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0042  -0.0018  -0.00046  0.00002    -0.13 v+c    0.05
 E_band         3.49914936 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0039  -0.0000  -0.00017  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0040  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.00
 E_band         2.16561764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0067   0.0003  -0.00020 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0068   0.0003  -0.00020 -0.00001     0.02 v+c   -0.02
 E_band         2.80905290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0056   0.0035   0.00124 -0.00005    -0.03 cor   -0.35
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0057   0.0036   0.00124 -0.00005     0.17 v+c   -0.18
 E_band         3.45958595 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608317 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679049407420     
 <SCF>:   QEL    21.898326148029110     
 <SCF>:   QEL    22.991718965438938     
 <SCF>:   QEL    24.070928317504684     
 <SCF>:   QEL    13.009002014317028     
 <SCF>:   QEL    21.932544127685112     
 <SCF>:   QEL    23.023729147315617     
 <SCF>:   QEL    24.104153314579236     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.5006D-07     B =  3.3612D-07
     rms-error for type  2:  V =  6.9239D-07     B =  2.7646D-07
     rms-error for type  3:  V =  2.8211D-07     B =  1.8598D-06
     rms-error for type  4:  V =  2.5700D-07     B =  6.0354D-06
     rms-error for type  5:  V =  4.1172D-07     B =  6.9396D-07
     rms-error for type  6:  V =  2.9600D-07     B =  8.2969D-07
     rms-error for type  7:  V =  3.1626D-07     B =  1.6187D-06
     rms-error for type  8:  V =  1.1205D-07     B =  8.1902D-06
     iter. 144     average:  V =  6.9239D-07     B =  8.1902D-06

     execution time for last iteration        11.946 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 144 ERR 0.692E-06 0.819E-05 EF  0.69874 -0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929966      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929934       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230248       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230212        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307505        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307491        -1181.419    -0.333
   1   2p1/2 -1/2   1   6      -3.99540043        -6005.750     0.333
   1   2p3/2  1/2  -2   2      -3.96307477         1181.394     0.333
   1   2p1/2  1/2   1   2      -3.99540057         6005.776    -0.333
   1   2p3/2  3/2  -2   2      -3.96307463         3544.220     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    -355.62506938     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506932      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584143      -154129.715    -0.999
   2   2s1/2  1/2  -1   2     -38.13583865       154129.730     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867302       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867228        -8615.504    -0.333
   2   2p1/2 -1/2   1   5     -31.69167101       -45067.945     0.332
   2   2p3/2  1/2  -2   6     -31.26867154         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69167174        45068.018    -0.332
   2   2p3/2  3/2  -2   2     -31.26867080        25846.401     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275281       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274483        21224.900     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060708        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060447         -989.210    -0.333
   2   3p1/2 -1/2   1   5      -1.68871568        -5188.440     0.333
   2   3p3/2  1/2  -2   3      -1.64060185          988.939     0.333
   2   3p1/2  1/2   1   3      -1.68871830         5188.712    -0.333
   2   3p3/2  3/2  -2   3      -1.64059924         2967.222     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:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353555     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353542      2023733.335     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893939      -180157.901    -0.998
   3   2s1/2  1/2  -1   2     -42.98892057       180158.005     0.998
                                                      0.103    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299642       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299148       -10092.272    -0.333
   3   2p1/2 -1/2   1   5     -36.11327869       -53013.236     0.332
   3   2p3/2  1/2  -2   2     -35.59298654        10091.790     0.333
   3   2p1/2  1/2   1   2     -36.11328353        53013.700    -0.332
   3   2p3/2  3/2  -2   2     -35.59298159        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549412       -25390.294    -1.000
   3   3s1/2  1/2  -1   3      -3.93544521        25390.261     1.000
                                                     -0.032     0.000

   3   3p3/2 -3/2  -2  14      -2.01779660        -3599.783    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778064        -1200.715    -0.333
   3   3p1/2 -1/2   1   5      -2.07920553        -6322.263     0.332
   3   3p3/2  1/2  -2   3      -2.01776469         1199.140     0.334
   3   3p1/2  1/2   1   3      -2.07922152         6323.846    -0.334
   3   3p3/2  3/2  -2   3      -2.01774875         3599.776     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.073
                                      (S)             0.074
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577176     -2312159.713    -0.990
   4   1s1/2  1/2  -1   1    -430.20577136      2312159.722     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05107011      -209109.035    -0.998
   4   2s1/2  1/2  -1   2     -48.05101744       209109.327     0.998
                                                      0.293    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569828       -35186.520    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568451       -11729.490    -0.333
   4   2p1/2 -1/2   1   5     -40.73926390       -61882.503     0.332
   4   2p3/2  1/2  -2   3     -40.10567074        11728.207     0.333
   4   2p1/2  1/2   1   3     -40.73927736        61883.735    -0.332
   4   2p3/2  3/2  -2   2     -40.10565698        35186.570     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056393       -29940.890    -1.000
   4   3s1/2  1/2  -1   3      -4.49044013        29940.763     1.000
                                                     -0.126     0.000

   4   3p3/2 -3/2  -2  14      -2.38350909        -4284.685    -1.000
   4   3p3/2 -1/2  -2   4      -2.38346892        -1430.119    -0.332
   4   3p1/2 -1/2   1   5      -2.46014257        -7560.854     0.332
   4   3p3/2  1/2  -2   3      -2.38342881         1426.337     0.335
   4   3p1/2  1/2   1   3      -2.46018288         7564.665    -0.334
   4   3p3/2  3/2  -2   3      -2.38338873         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.174
                                      (S)             0.175
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873393      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873406       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666497       -23349.224    -1.000
   5   2s1/2  1/2  -1   2      -6.76666506        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758242        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758245        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993325        -6010.059     0.333
   5   2p3/2  1/2  -2   2      -3.97758248         1182.263     0.333
   5   2p1/2  1/2   1   2      -4.00993322         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758251         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568282     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568265      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818709      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818667       154128.832     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083761       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083747        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71382766       -45067.157     0.332
   6   2p3/2  1/2  -2   7     -31.29083734         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71382780        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083720        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989232       -21253.738    -1.000
   6   3s1/2  1/2  -1   2      -3.38989087        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624958        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624906         -991.317    -0.333
   6   3p1/2 -1/2   1   5      -1.70449791        -5199.883     0.333
   6   3p3/2  1/2  -2   2      -1.65624853          991.263     0.333
   6   3p1/2  1/2   1   2      -1.70449843         5199.936    -0.333
   6   3p3/2  3/2  -2   2      -1.65624801         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314733     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314723      2023733.556     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904517      -180158.069    -0.998
   7   2s1/2  1/2  -1   2     -43.00905375       180158.021     0.998
                                                     -0.048     0.000

   7   2p3/2 -3/2  -2   9     -35.61304115       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304338       -10091.885    -0.333
   7   2p1/2 -1/2   1   5     -36.13333521       -53013.368     0.332
   7   2p3/2  1/2  -2   3     -35.61304561        10092.103     0.333
   7   2p1/2  1/2   1   2     -36.13333302        53013.158    -0.332
   7   2p3/2  3/2  -2   2     -35.61304785        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214369       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216576        25412.115     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340468        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341184        -1201.345    -0.334
   7   3p1/2 -1/2   1   5      -2.09496890        -6332.449     0.333
   7   3p3/2  1/2  -2   3      -2.03341900         1202.052     0.333
   7   3p1/2  1/2   1   3      -2.09496171         6331.738    -0.333
   7   3p3/2  3/2  -2   3      -2.03342617         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.032
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851117     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21851168      2312161.968     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06298190      -209110.521    -0.998
   8   2s1/2  1/2  -1   3     -48.06308652       209109.938     0.998
                                                     -0.583     0.000

   8   2p3/2 -3/2  -2   9     -40.11767962       -35186.855    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770694       -11727.664    -0.333
   8   2p1/2 -1/2   1   5     -40.75133242       -61884.801     0.332
   8   2p3/2  1/2  -2   3     -40.11773426        11730.207     0.333
   8   2p1/2  1/2   1   3     -40.75130571        61882.357    -0.331
   8   2p3/2  3/2  -2   2     -40.11776157        35186.757     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50099801       -29952.183    -1.000
   8   3s1/2  1/2  -1   3      -4.50124332        29952.437     1.000
                                                      0.254    -0.000

   8   3p3/2 -3/2  -2  14      -2.39336489        -4287.701    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344419        -1425.515    -0.336
   8   3p1/2 -1/2   1   5      -2.47030467        -7571.688     0.336
   8   3p3/2  1/2  -2   3      -2.39352365         1433.006     0.330
   8   3p1/2  1/2   1   3      -2.47022484         7564.140    -0.330
   8   3p3/2  3/2  -2   3      -2.39360327         4287.758     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.344
                                      (S)            -0.346
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211425
                  INT       -0.0321211425     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000022494
                  INT       -0.0000022494     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000556
                  INT        0.0000000556     RAT   1.0000000009
 IT   2  charge   DNS       -0.0280260605
                  INT       -0.0280260605     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000043760
                  INT       -0.0000043760     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014604
                  INT       -0.0000014604     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037464
                  INT       -0.0032037464     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000488555
                  INT       -0.0000488555     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010383
                  INT        0.0000010383     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032923
                  INT        0.0133032923     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000614420
                  INT       -0.0000614420     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000885
                  INT       -0.0000000885     RAT   1.0000000006
 IT   5  charge   DNS       -0.0326983891
                  INT       -0.0326983891     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000023256
                  INT       -0.0000023256     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000016
                  INT       -0.0000000016     RAT   1.0000000203
 IT   6  charge   DNS       -0.0482349847
                  INT       -0.0482349847     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000116993
                  INT       -0.0000116993     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003503
                  INT        0.0000003503     RAT   0.9999999999
 IT   7  charge   DNS       -0.0396105176
                  INT       -0.0396105176     RAT   1.0000000000
 IT   7  spin     DNS        0.0000047580
                  INT        0.0000047580     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000010675
                  INT       -0.0000010675     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179418
                  INT       -0.0221179418     RAT   1.0000000000
 IT   8  spin     DNS        0.0000920277
                  INT        0.0000920277     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000045679
                  INT       -0.0000045679     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001055
 <SCF>:     TOTDOSEF    31.3324782544  TOTDOSEFX   31.3324782544

 <CHRDNS>:  TOTNOS       9.0000001055  DQ           0.0000001055
 <CHRDNS>:  TOTDOS      31.3324782544  TOTDOSX     31.3324782544


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000011 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873704


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0006   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7371   0.6657   -0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0093  -0.0001   0.00043 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0096  -0.0001   0.00043 -0.00001    -0.03 v+c   -0.02
 E_band         2.21300441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.07
  p    2.5586   0.7313   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0058  -0.0007   0.00018  0.00001     0.01 cor    0.07
  f    0.3736   0.0634    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0059  -0.0008   0.00018  0.00001    -0.07 v+c    0.00
 E_band         2.86275279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.18
  p    2.4968   0.7718   -0.0001  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0042  -0.0017  -0.00045  0.00002     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0041  -0.0018  -0.00045  0.00002    -0.12 v+c    0.05
 E_band         3.49914934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0037  -0.0000  -0.00017  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0039  -0.0001  -0.00017  0.00000    -0.01 v+c   -0.00
 E_band         2.16561766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0065   0.0003  -0.00019 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0067   0.0003  -0.00020 -0.00001     0.02 v+c   -0.02
 E_band         2.80905292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.20 s     -0.35
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0055   0.0034   0.00120 -0.00005    -0.03 cor   -0.34
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0056   0.0035   0.00120 -0.00005     0.17 v+c   -0.18
 E_band         3.45958593 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608316 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679030070787     
 <SCF>:   QEL    21.898326117066247     
 <SCF>:   QEL    22.991718950014462     
 <SCF>:   QEL    24.070928275560266     
 <SCF>:   QEL    13.009002060733849     
 <SCF>:   QEL    21.932544167730022     
 <SCF>:   QEL    23.023729171786925     
 <SCF>:   QEL    24.104153309989687     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.4830D-07     B =  3.2770D-07
     rms-error for type  2:  V =  3.8299D-07     B =  3.4116D-07
     rms-error for type  3:  V =  3.9035D-07     B =  2.1242D-06
     rms-error for type  4:  V =  2.3618D-07     B =  5.8760D-06
     rms-error for type  5:  V =  6.8023D-07     B =  6.2408D-07
     rms-error for type  6:  V =  2.7007D-07     B =  1.0771D-06
     rms-error for type  7:  V =  6.3307D-07     B =  1.6814D-06
     rms-error for type  8:  V =  3.7169D-07     B =  7.9715D-06
     iter. 145     average:  V =  6.8023D-07     B =  7.9715D-06

     execution time for last iteration        11.931 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 145 ERR 0.680E-06 0.797E-05 EF  0.69874 -0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929960      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929929       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230249       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230214        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307506        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307493        -1181.419    -0.333
   1   2p1/2 -1/2   1   6      -3.99540045        -6005.751     0.333
   1   2p3/2  1/2  -2   2      -3.96307479         1181.394     0.333
   1   2p1/2  1/2   1   2      -3.99540059         6005.775    -0.333
   1   2p3/2  3/2  -2   2      -3.96307466         3544.220     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    -355.62506964     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506958      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584153      -154129.716    -0.999
   2   2s1/2  1/2  -1   2     -38.13583891       154129.730     0.999
                                                      0.014    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867314       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867244        -8615.502    -0.333
   2   2p1/2 -1/2   1   5     -31.69167121       -45067.947     0.332
   2   2p3/2  1/2  -2   6     -31.26867174         8615.431     0.333
   2   2p1/2  1/2   1   2     -31.69167190        45068.016    -0.332
   2   2p3/2  3/2  -2   2     -31.26867105        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275265       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274513        21224.901     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060690        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060445         -989.202    -0.333
   2   3p1/2 -1/2   1   5      -1.68871582        -5188.448     0.333
   2   3p3/2  1/2  -2   3      -1.64060199          988.947     0.333
   2   3p1/2  1/2   1   3      -1.68871828         5188.704    -0.333
   2   3p3/2  3/2  -2   3      -1.64059954         2967.222     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   6    -392.03353559     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353547      2023733.335     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893914      -180157.903    -0.998
   3   2s1/2  1/2  -1   2     -42.98892085       180158.003     0.998
                                                      0.100    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299623       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299143       -10092.265    -0.333
   3   2p1/2 -1/2   1   5     -36.11327878       -53013.243     0.332
   3   2p3/2  1/2  -2   2     -35.59298663        10091.797     0.333
   3   2p1/2  1/2   1   2     -36.11328348        53013.694    -0.332
   3   2p3/2  3/2  -2   2     -35.59298183        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549345       -25390.293    -1.000
   3   3s1/2  1/2  -1   3      -3.93544595        25390.262     1.000
                                                     -0.032     0.000

   3   3p3/2 -3/2  -2  14      -2.01779595        -3599.783    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778045        -1200.693    -0.333
   3   3p1/2 -1/2   1   5      -2.07920579        -6322.286     0.332
   3   3p3/2  1/2  -2   3      -2.01776496         1199.162     0.334
   3   3p1/2  1/2   1   3      -2.07922133         6323.824    -0.334
   3   3p3/2  3/2  -2   3      -2.01774947         3599.776     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577183     -2312159.713    -0.990
   4   1s1/2  1/2  -1   1    -430.20577145      2312159.722     0.990
                                                      0.008    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106930      -209109.039    -0.998
   4   2s1/2  1/2  -1   2     -48.05101829       209109.323     0.998
                                                      0.284    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569766       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568432       -11729.469    -0.333
   4   2p1/2 -1/2   1   5     -40.73926413       -61882.523     0.332
   4   2p3/2  1/2  -2   3     -40.10567098        11728.228     0.333
   4   2p1/2  1/2   1   2     -40.73927717        61883.716    -0.332
   4   2p3/2  3/2  -2   2     -40.10565765        35186.569     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056201       -29940.888    -1.000
   4   3s1/2  1/2  -1   3      -4.49044211        29940.765     1.000
                                                     -0.122     0.000

   4   3p3/2 -3/2  -2  14      -2.38350722        -4284.685    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346833        -1430.060    -0.332
   4   3p1/2 -1/2   1   5      -2.46014324        -7560.914     0.332
   4   3p3/2  1/2  -2   3      -2.38342947         1426.396     0.335
   4   3p1/2  1/2   1   3      -2.46018227         7564.605    -0.334
   4   3p3/2  3/2  -2   3      -2.38339065         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.169
                                      (S)             0.170
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873391      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873403       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666500       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666509        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758245        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758248        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993328        -6010.059     0.333
   5   2p3/2  1/2  -2   2      -3.97758251         1182.263     0.333
   5   2p1/2  1/2   1   2      -4.00993325         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758254         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568307     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568291      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818726      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818681       154128.832     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083778       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083764        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71382783       -45067.157     0.332
   6   2p3/2  1/2  -2   7     -31.29083750         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71382796        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083736        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989241       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989090        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624967        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624912         -991.318    -0.333
   6   3p1/2 -1/2   1   5      -1.70449796        -5199.882     0.333
   6   3p3/2  1/2  -2   2      -1.65624858          991.262     0.333
   6   3p1/2  1/2   1   2      -1.70449850         5199.938    -0.333
   6   3p3/2  3/2  -2   2      -1.65624803         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314745     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314736      2023733.556     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904533      -180158.069    -0.998
   7   2s1/2  1/2  -1   2     -43.00905369       180158.022     0.998
                                                     -0.047     0.000

   7   2p3/2 -3/2  -2   9     -35.61304129       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304347       -10091.888    -0.333
   7   2p1/2 -1/2   1   5     -36.13333524       -53013.365     0.332
   7   2p3/2  1/2  -2   3     -35.61304564        10092.100     0.333
   7   2p1/2  1/2   1   2     -36.13333311        53013.161    -0.332
   7   2p3/2  3/2  -2   2     -35.61304782        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214401       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216552        25412.115     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340499        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341197        -1201.353    -0.334
   7   3p1/2 -1/2   1   5      -2.09496884        -6332.440     0.333
   7   3p3/2  1/2  -2   3      -2.03341895         1202.043     0.333
   7   3p1/2  1/2   1   3      -2.09496183         6331.747    -0.333
   7   3p3/2  3/2  -2   3      -2.03342593         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851114     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21851163      2312161.969     0.990
                                                     -0.016     0.000

   8   2s1/2 -1/2  -1   7     -48.06298370      -209110.511    -0.998
   8   2s1/2  1/2  -1   3     -48.06308471       209109.948     0.998
                                                     -0.562     0.000

   8   2p3/2 -3/2  -2   9     -40.11768102       -35186.854    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770740       -11727.708    -0.333
   8   2p1/2 -1/2   1   5     -40.75133194       -61884.758     0.332
   8   2p3/2  1/2  -2   3     -40.11773377        11730.163     0.333
   8   2p1/2  1/2   1   3     -40.75130615        61882.399    -0.331
   8   2p3/2  3/2  -2   2     -40.11776014        35186.759     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50100228       -29952.188    -1.000
   8   3s1/2  1/2  -1   3      -4.50123911        29952.433     1.000
                                                      0.245    -0.000

   8   3p3/2 -3/2  -2  14      -2.39336904        -4287.702    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344560        -1425.643    -0.336
   8   3p1/2 -1/2   1   5      -2.47030331        -7571.559     0.336
   8   3p3/2  1/2  -2   3      -2.39352232         1432.875     0.331
   8   3p1/2  1/2   1   3      -2.47022624         7564.271    -0.330
   8   3p3/2  3/2  -2   3      -2.39359918         4287.757     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.332
                                      (S)            -0.334
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000023


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211451
                  INT       -0.0321211451     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000021687
                  INT       -0.0000021687     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000537
                  INT        0.0000000537     RAT   0.9999999999
 IT   2  charge   DNS       -0.0280260417
                  INT       -0.0280260417     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000041823
                  INT       -0.0000041823     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014122
                  INT       -0.0000014122     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037385
                  INT       -0.0032037385     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000472735
                  INT       -0.0000472735     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010079
                  INT        0.0000010079     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032867
                  INT        0.0133032867     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000593969
                  INT       -0.0000593969     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000860
                  INT       -0.0000000860     RAT   1.0000000004
 IT   5  charge   DNS       -0.0326983900
                  INT       -0.0326983900     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000022453
                  INT       -0.0000022453     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   1.0000000158
 IT   6  charge   DNS       -0.0482349878
                  INT       -0.0482349878     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000113003
                  INT       -0.0000113003     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003414
                  INT        0.0000003414     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105239
                  INT       -0.0396105239     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046847
                  INT        0.0000046847     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000010333
                  INT       -0.0000010333     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179544
                  INT       -0.0221179544     RAT   1.0000000000
 IT   8  spin     DNS        0.0000889525
                  INT        0.0000889525     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000044113
                  INT       -0.0000044113     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000006127
 <SCF>:     TOTDOSEF    31.3324745916  TOTDOSEFX   31.3324745916

 <CHRDNS>:  TOTNOS       9.0000006127  DQ           0.0000006127
 <CHRDNS>:  TOTDOS      31.3324745916  TOTDOSX     31.3324745916


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000061 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69873702


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0006   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7371   0.6657   -0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0090  -0.0001   0.00041 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0092  -0.0001   0.00041 -0.00001    -0.03 v+c   -0.02
 E_band         2.21300437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.07
  p    2.5586   0.7313   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0056  -0.0007   0.00017  0.00001     0.01 cor    0.07
  f    0.3736   0.0634    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0057  -0.0007   0.00017  0.00001    -0.07 v+c    0.00
 E_band         2.86275272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.13 s      0.17
  p    2.4968   0.7718   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0041  -0.0017  -0.00044  0.00001     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0040  -0.0017  -0.00043  0.00001    -0.12 v+c    0.05
 E_band         3.49914923 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26768260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0036  -0.0000  -0.00016  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0038  -0.0001  -0.00017  0.00000    -0.01 v+c   -0.00
 E_band         2.16561763 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0063   0.0003  -0.00019 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0064   0.0003  -0.00019 -0.00001     0.02 v+c   -0.02
 E_band         2.80905285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.19 s     -0.33
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0053   0.0033   0.00116 -0.00004    -0.03 cor   -0.33
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0054   0.0033   0.00116 -0.00004     0.16 v+c   -0.17
 E_band         3.45958585 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608303 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679007114773     
 <SCF>:   QEL    21.898326117153115     
 <SCF>:   QEL    22.991718974163010     
 <SCF>:   QEL    24.070928228284401     
 <SCF>:   QEL    13.009002089959706     
 <SCF>:   QEL    21.932544189835589     
 <SCF>:   QEL    23.023729183421253     
 <SCF>:   QEL    24.104153317595884     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  7.1807D-07     B =  2.9511D-07
     rms-error for type  2:  V =  2.8790D-07     B =  7.9463D-07
     rms-error for type  3:  V =  2.6766D-07     B =  2.4020D-06
     rms-error for type  4:  V =  7.1535D-07     B =  5.8253D-06
     rms-error for type  5:  V =  1.3795D-06     B =  5.8807D-07
     rms-error for type  6:  V =  4.2844D-07     B =  1.4184D-06
     rms-error for type  7:  V =  7.3205D-07     B =  1.7561D-06
     rms-error for type  8:  V =  3.7962D-07     B =  7.6319D-06
     iter. 146     average:  V =  1.3795D-06     B =  7.6319D-06

     execution time for last iteration        11.940 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 146 ERR 0.138E-05 0.763E-05 EF  0.69874 -0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929959      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929928       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230251       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230217        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307508        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307495        -1181.419    -0.333
   1   2p1/2 -1/2   1   6      -3.99540048        -6005.751     0.333
   1   2p3/2  1/2  -2   2      -3.96307482         1181.394     0.333
   1   2p1/2  1/2   1   2      -3.99540061         6005.775    -0.333
   1   2p3/2  3/2  -2   2      -3.96307469         3544.220     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    -355.62506969     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506964      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584159      -154129.716    -0.999
   2   2s1/2  1/2  -1   2     -38.13583898       154129.730     0.999
                                                      0.014    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867320       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867251        -8615.502    -0.333
   2   2p1/2 -1/2   1   5     -31.69167128       -45067.947     0.332
   2   2p3/2  1/2  -2   6     -31.26867181         8615.431     0.333
   2   2p1/2  1/2   1   2     -31.69167196        45068.016    -0.332
   2   2p3/2  3/2  -2   2     -31.26867112        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275267       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274518        21224.901     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060692        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060447         -989.201    -0.333
   2   3p1/2 -1/2   1   5      -1.68871585        -5188.449     0.333
   2   3p3/2  1/2  -2   3      -1.64060202          988.947     0.333
   2   3p1/2  1/2   1   3      -1.68871830         5188.704    -0.333
   2   3p3/2  3/2  -2   3      -1.64059958         2967.222     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   6    -392.03353549     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353537      2023733.335     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893900      -180157.903    -0.998
   3   2s1/2  1/2  -1   2     -42.98892094       180158.003     0.998
                                                      0.099    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299611       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299136       -10092.262    -0.333
   3   2p1/2 -1/2   1   5     -36.11327877       -53013.245     0.332
   3   2p3/2  1/2  -2   2     -35.59298662        10091.800     0.333
   3   2p1/2  1/2   1   2     -36.11328342        53013.691    -0.332
   3   2p3/2  3/2  -2   2     -35.59298188        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549317       -25390.293    -1.000
   3   3s1/2  1/2  -1   3      -3.93544625        25390.262     1.000
                                                     -0.031     0.000

   3   3p3/2 -3/2  -2  14      -2.01779567        -3599.783    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778036        -1200.683    -0.333
   3   3p1/2 -1/2   1   5      -2.07920590        -6322.296     0.332
   3   3p3/2  1/2  -2   3      -2.01776506         1199.172     0.334
   3   3p1/2  1/2   1   3      -2.07922124         6323.814    -0.334
   3   3p3/2  3/2  -2   3      -2.01774977         3599.776     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.070
                                      (S)             0.071
  *********************************************************


          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    -430.20577178     -2312159.713    -0.990
   4   1s1/2  1/2  -1   1    -430.20577140      2312159.722     0.990
                                                      0.008    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106897      -209109.041    -0.998
   4   2s1/2  1/2  -1   2     -48.05101858       209109.321     0.998
                                                      0.280    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569739       -35186.521    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568421       -11729.462    -0.333
   4   2p1/2 -1/2   1   5     -40.73926419       -61882.530     0.332
   4   2p3/2  1/2  -2   3     -40.10567104        11728.235     0.333
   4   2p1/2  1/2   1   2     -40.73927707        61883.709    -0.332
   4   2p3/2  3/2  -2   2     -40.10565787        35186.569     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49056129       -29940.887    -1.000
   4   3s1/2  1/2  -1   3      -4.49044286        29940.766     1.000
                                                     -0.121     0.000

   4   3p3/2 -3/2  -2  14      -2.38350652        -4284.685    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346810        -1430.037    -0.332
   4   3p1/2 -1/2   1   5      -2.46014349        -7560.937     0.332
   4   3p3/2  1/2  -2   3      -2.38342972         1426.418     0.335
   4   3p1/2  1/2   1   3      -2.46018204         7564.583    -0.334
   4   3p3/2  3/2  -2   3      -2.38339138         4284.657     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873389      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873401       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666499       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666508        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758245        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758248        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993328        -6010.059     0.333
   5   2p3/2  1/2  -2   2      -3.97758251         1182.263     0.333
   5   2p1/2  1/2   1   2      -4.00993325         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758254         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568328     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568312      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818734      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818693       154128.832     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083788       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083775        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71382794       -45067.158     0.332
   6   2p3/2  1/2  -2   7     -31.29083762         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71382807        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083748        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989239       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989097        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624964        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624913         -991.317    -0.333
   6   3p1/2 -1/2   1   5      -1.70449799        -5199.883     0.333
   6   3p3/2  1/2  -2   2      -1.65624862          991.264     0.333
   6   3p1/2  1/2   1   2      -1.70449850         5199.936    -0.333
   6   3p3/2  3/2  -2   2      -1.65624810         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314758     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314749      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904541      -180158.069    -0.998
   7   2s1/2  1/2  -1   2     -43.00905370       180158.022     0.998
                                                     -0.046     0.000

   7   2p3/2 -3/2  -2   9     -35.61304137       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304353       -10091.889    -0.333
   7   2p1/2 -1/2   1   5     -36.13333528       -53013.364     0.332
   7   2p3/2  1/2  -2   3     -35.61304569        10092.099     0.333
   7   2p1/2  1/2   1   2     -36.13333317        53013.162    -0.332
   7   2p3/2  3/2  -2   2     -35.61304784        30275.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214411       -25412.099    -1.000
   7   3s1/2  1/2  -1   3      -3.95216544        25412.115     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340509        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341201        -1201.356    -0.334
   7   3p1/2 -1/2   1   5      -2.09496882        -6332.437     0.333
   7   3p3/2  1/2  -2   3      -2.03341893         1202.040     0.333
   7   3p1/2  1/2   1   3      -2.09496188         6331.750    -0.333
   7   3p3/2  3/2  -2   3      -2.03342585         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851098     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21851147      2312161.969     0.990
                                                     -0.016     0.000

   8   2s1/2 -1/2  -1   7     -48.06298432      -209110.507    -0.998
   8   2s1/2  1/2  -1   3     -48.06308397       209109.952     0.998
                                                     -0.555     0.000

   8   2p3/2 -3/2  -2   9     -40.11768148       -35186.853    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770750       -11727.724    -0.333
   8   2p1/2 -1/2   1   5     -40.75133169       -61884.742     0.332
   8   2p3/2  1/2  -2   3     -40.11773352        11730.147     0.333
   8   2p1/2  1/2   1   3     -40.75130625        61882.415    -0.331
   8   2p3/2  3/2  -2   2     -40.11775954        35186.759     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50100388       -29952.189    -1.000
   8   3s1/2  1/2  -1   3      -4.50123754        29952.431     1.000
                                                      0.242    -0.000

   8   3p3/2 -3/2  -2  14      -2.39337059        -4287.702    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344613        -1425.691    -0.336
   8   3p1/2 -1/2   1   5      -2.47030279        -7571.511     0.336
   8   3p3/2  1/2  -2   3      -2.39352181         1432.826     0.331
   8   3p1/2  1/2   1   3      -2.47022676         7564.321    -0.330
   8   3p3/2  3/2  -2   3      -2.39359765         4287.757     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.328
                                      (S)            -0.329
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000022


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211429
                  INT       -0.0321211429     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000021413
                  INT       -0.0000021413     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000530
                  INT        0.0000000530     RAT   1.0000000008
 IT   2  charge   DNS       -0.0280260568
                  INT       -0.0280260568     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000041243
                  INT       -0.0000041243     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000013929
                  INT       -0.0000013929     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037442
                  INT       -0.0032037442     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000466545
                  INT       -0.0000466545     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009953
                  INT        0.0000009953     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032924
                  INT        0.0133032924     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000586349
                  INT       -0.0000586349     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000848
                  INT       -0.0000000848     RAT   0.9999999999
 IT   5  charge   DNS       -0.0326983888
                  INT       -0.0326983888     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000022157
                  INT       -0.0000022157     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   0.9999999851
 IT   6  charge   DNS       -0.0482349884
                  INT       -0.0482349884     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000111484
                  INT       -0.0000111484     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003370
                  INT        0.0000003370     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105198
                  INT       -0.0396105198     RAT   1.0000000000
 IT   7  spin     DNS        0.0000046419
                  INT        0.0000046419     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000010207
                  INT       -0.0000010207     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179474
                  INT       -0.0221179474     RAT   1.0000000000
 IT   8  spin     DNS        0.0000877735
                  INT        0.0000877735     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000043529
                  INT       -0.0000043529     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002004
 <SCF>:     TOTDOSEF    31.3324798460  TOTDOSEFX   31.3324798460

 <CHRDNS>:  TOTNOS       9.0000002004  DQ           0.0000002004
 <CHRDNS>:  TOTDOS      31.3324798460  TOTDOSX     31.3324798460


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000020 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873701


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0004   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0006   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7371   0.6657   -0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0089  -0.0001   0.00041 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0091  -0.0001   0.00041 -0.00001    -0.03 v+c   -0.02
 E_band         2.21300435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.07
  p    2.5586   0.7313   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0055  -0.0007   0.00017  0.00001     0.01 cor    0.07
  f    0.3736   0.0634    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0056  -0.0007   0.00017  0.00001    -0.07 v+c    0.00
 E_band         2.86275271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.13 s      0.17
  p    2.4968   0.7718   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0040  -0.0016  -0.00043  0.00001     0.01 cor    0.17
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0040  -0.0017  -0.00043  0.00001    -0.12 v+c    0.05
 E_band         3.49914919 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.26768258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0036  -0.0000  -0.00016  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0037  -0.0001  -0.00016  0.00000    -0.01 v+c   -0.00
 E_band         2.16561759 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0062   0.0003  -0.00019 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0064   0.0003  -0.00019 -0.00001     0.02 v+c   -0.02
 E_band         2.80905283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.19 s     -0.33
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0052   0.0032   0.00115 -0.00004    -0.03 cor   -0.33
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0053   0.0033   0.00115 -0.00004     0.16 v+c   -0.17
 E_band         3.45958583 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608298 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679040469697     
 <SCF>:   QEL    21.898326098506747     
 <SCF>:   QEL    22.991718984051495     
 <SCF>:   QEL    24.070928197104706     
 <SCF>:   QEL    13.009002054188608     
 <SCF>:   QEL    21.932544157378523     
 <SCF>:   QEL    23.023729202819233     
 <SCF>:   QEL    24.104153341197282     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1092D-06     B =  3.7601D-07
     rms-error for type  2:  V =  5.5861D-07     B =  6.6129D-07
     rms-error for type  3:  V =  3.7567D-07     B =  2.3161D-06
     rms-error for type  4:  V =  1.1947D-06     B =  5.6776D-06
     rms-error for type  5:  V =  1.1960D-06     B =  5.3482D-07
     rms-error for type  6:  V =  5.6894D-07     B =  1.1336D-06
     rms-error for type  7:  V =  5.0784D-07     B =  1.8505D-06
     rms-error for type  8:  V =  5.5944D-07     B =  7.5596D-06
     iter. 147     average:  V =  1.1960D-06     B =  7.5596D-06

     execution time for last iteration        11.933 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 147 ERR 0.120E-05 0.756E-05 EF  0.69874 -0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929946      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929916       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230247       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230214        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307505        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307492        -1181.418    -0.333
   1   2p1/2 -1/2   1   6      -3.99540045        -6005.751     0.333
   1   2p3/2  1/2  -2   2      -3.96307479         1181.395     0.333
   1   2p1/2  1/2   1   2      -3.99540058         6005.775    -0.333
   1   2p3/2  3/2  -2   2      -3.96307466         3544.220     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    -355.62506980     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506974      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584154      -154129.716    -0.999
   2   2s1/2  1/2  -1   2     -38.13583903       154129.730     0.999
                                                      0.013    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867317       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867250        -8615.501    -0.333
   2   2p1/2 -1/2   1   5     -31.69167130       -45067.949     0.332
   2   2p3/2  1/2  -2   6     -31.26867183         8615.432     0.333
   2   2p1/2  1/2   1   2     -31.69167196        45068.015    -0.332
   2   2p3/2  3/2  -2   2     -31.26867117        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275252       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274532        21224.901     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060678        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060442         -989.196    -0.333
   2   3p1/2 -1/2   1   5      -1.68871590        -5188.454     0.333
   2   3p3/2  1/2  -2   3      -1.64060207          988.952     0.333
   2   3p1/2  1/2   1   3      -1.68871825         5188.699    -0.333
   2   3p3/2  3/2  -2   3      -1.64059972         2967.222     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353565     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353554      2023733.335     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893882      -180157.905    -0.998
   3   2s1/2  1/2  -1   2     -42.98892114       180158.002     0.998
                                                      0.097    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299598       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299134       -10092.257    -0.333
   3   2p1/2 -1/2   1   5     -36.11327885       -53013.250     0.332
   3   2p3/2  1/2  -2   2     -35.59298670        10091.804     0.333
   3   2p1/2  1/2   1   2     -36.11328340        53013.686    -0.332
   3   2p3/2  3/2  -2   2     -35.59298206        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549267       -25390.293    -1.000
   3   3s1/2  1/2  -1   3      -3.93544674        25390.262     1.000
                                                     -0.030     0.000

   3   3p3/2 -3/2  -2  14      -2.01779518        -3599.783    -1.000
   3   3p3/2 -1/2  -2   3      -2.01778020        -1200.667    -0.333
   3   3p1/2 -1/2   1   5      -2.07920606        -6322.312     0.332
   3   3p3/2  1/2  -2   3      -2.01776522         1199.187     0.334
   3   3p1/2  1/2   1   3      -2.07922108         6323.798    -0.334
   3   3p3/2  3/2  -2   3      -2.01775025         3599.776     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.069
                                      (S)             0.069
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577188     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20577152      2312159.722     0.990
                                                      0.008    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106834      -209109.044    -0.998
   4   2s1/2  1/2  -1   2     -48.05101917       209109.317     0.998
                                                      0.273    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569690       -35186.522    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568404       -11729.447    -0.333
   4   2p1/2 -1/2   1   5     -40.73926433       -61882.544     0.332
   4   2p3/2  1/2  -2   3     -40.10567119        11728.250     0.333
   4   2p1/2  1/2   1   2     -40.73927690        61883.694    -0.332
   4   2p3/2  3/2  -2   2     -40.10565833        35186.568     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49055986       -29940.886    -1.000
   4   3s1/2  1/2  -1   3      -4.49044429        29940.768     1.000
                                                     -0.118     0.000

   4   3p3/2 -3/2  -2  14      -2.38350513        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346764        -1429.993    -0.332
   4   3p1/2 -1/2   1   5      -2.46014395        -7560.981     0.332
   4   3p3/2  1/2  -2   3      -2.38343019         1426.462     0.335
   4   3p1/2  1/2   1   3      -2.46018157         7564.539    -0.334
   4   3p3/2  3/2  -2   3      -2.38339277         4284.658     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.163
                                      (S)             0.163
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000013

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873373      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873386       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666494       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666503        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758240        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758243        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993323        -6010.059     0.333
   5   2p3/2  1/2  -2   6      -3.97758246         1182.263     0.333
   5   2p1/2  1/2   1   2      -4.00993320         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758249         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568313     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568298      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818727      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818685       154128.832     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083780       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083767        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71382786       -45067.158     0.332
   6   2p3/2  1/2  -2   7     -31.29083753         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71382799        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083740        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989239       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989095        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624964        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624912         -991.317    -0.333
   6   3p1/2 -1/2   1   5      -1.70449798        -5199.883     0.333
   6   3p3/2  1/2  -2   2      -1.65624861          991.263     0.333
   6   3p1/2  1/2   1   2      -1.70449850         5199.936    -0.333
   6   3p3/2  3/2  -2   2      -1.65624809         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314747     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314737      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904541      -180158.068    -0.998
   7   2s1/2  1/2  -1   2     -43.00905353       180158.023     0.998
                                                     -0.045     0.000

   7   2p3/2 -3/2  -2   9     -35.61304135       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304346       -10091.891    -0.333
   7   2p1/2 -1/2   1   5     -36.13333517       -53013.362     0.332
   7   2p3/2  1/2  -2   2     -35.61304557        10092.097     0.333
   7   2p1/2  1/2   1   2     -36.13333310        53013.164    -0.332
   7   2p3/2  3/2  -2   2     -35.61304768        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214433       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216521        25412.115     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340530        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341208        -1201.363    -0.334
   7   3p1/2 -1/2   1   5      -2.09496875        -6332.430     0.333
   7   3p3/2  1/2  -2   3      -2.03341885         1202.033     0.333
   7   3p1/2  1/2   1   3      -2.09496194         6331.757    -0.333
   7   3p3/2  3/2  -2   3      -2.03342563         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.030
                                      (S)            -0.030
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851115     -2312161.985    -0.990
   8   1s1/2  1/2  -1   1    -430.21851162      2312161.969     0.990
                                                     -0.016     0.000

   8   2s1/2 -1/2  -1   7     -48.06298563      -209110.500    -0.998
   8   2s1/2  1/2  -1   3     -48.06308275       209109.959     0.998
                                                     -0.541     0.000

   8   2p3/2 -3/2  -2   9     -40.11768253       -35186.852    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770789       -11727.755    -0.333
   8   2p1/2 -1/2   1   5     -40.75133143       -61884.713     0.332
   8   2p3/2  1/2  -2   3     -40.11773324        11730.116     0.333
   8   2p1/2  1/2   1   3     -40.75130663        61882.444    -0.331
   8   2p3/2  3/2  -2   2     -40.11775860        35186.760     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50100685       -29952.193    -1.000
   8   3s1/2  1/2  -1   3      -4.50123457        29952.428     1.000
                                                      0.236    -0.000

   8   3p3/2 -3/2  -2  14      -2.39337348        -4287.703    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344710        -1425.781    -0.336
   8   3p1/2 -1/2   1   5      -2.47030182        -7571.420     0.336
   8   3p3/2  1/2  -2   3      -2.39352086         1432.735     0.331
   8   3p1/2  1/2   1   3      -2.47022772         7564.413    -0.330
   8   3p3/2  3/2  -2   3      -2.39359477         4287.756     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.320
                                      (S)            -0.321
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000022


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211413
                  INT       -0.0321211413     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000020858
                  INT       -0.0000020858     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000517
                  INT        0.0000000517     RAT   0.9999999994
 IT   2  charge   DNS       -0.0280260655
                  INT       -0.0280260655     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000039964
                  INT       -0.0000039964     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000013588
                  INT       -0.0000013588     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037477
                  INT       -0.0032037477     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000455337
                  INT       -0.0000455337     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009732
                  INT        0.0000009732     RAT   1.0000000000
 IT   4  charge   DNS        0.0133032982
                  INT        0.0133032982     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000571825
                  INT       -0.0000571825     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000825
                  INT       -0.0000000825     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326983880
                  INT       -0.0326983880     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000021598
                  INT       -0.0000021598     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000014
                  INT       -0.0000000014     RAT   0.9999999785
 IT   6  charge   DNS       -0.0482349874
                  INT       -0.0482349874     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000108707
                  INT       -0.0000108707     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003301
                  INT        0.0000003301     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105168
                  INT       -0.0396105168     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045661
                  INT        0.0000045661     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000009960
                  INT       -0.0000009960     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179451
                  INT       -0.0221179451     RAT   1.0000000000
 IT   8  spin     DNS        0.0000855945
                  INT        0.0000855945     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000042429
                  INT       -0.0000042429     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998830
 <SCF>:     TOTDOSEF    31.3324832701  TOTDOSEFX   31.3324832701

 <CHRDNS>:  TOTNOS       8.9999998830  DQ          -0.0000001170
 <CHRDNS>:  TOTDOS      31.3324832701  TOTDOSX     31.3324832701


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000012 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873701


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6245   1.5356    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0003   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0006   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28614232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7371   0.6657   -0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0086  -0.0001   0.00040 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2928   3.8983   -0.0089  -0.0001   0.00040 -0.00001    -0.03 v+c   -0.02
 E_band         2.21300438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.07
  p    2.5586   0.7313   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0054  -0.0007   0.00017  0.00001     0.01 cor    0.07
  f    0.3736   0.0634    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0055  -0.0007   0.00017  0.00001    -0.07 v+c    0.00
 E_band         2.86275273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.13 s      0.16
  p    2.4968   0.7718   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0039  -0.0016  -0.00042  0.00001     0.01 cor    0.16
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0039  -0.0016  -0.00042  0.00001    -0.12 v+c    0.05
 E_band         3.49914921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.26768259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0035  -0.0000  -0.00016  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0036  -0.0001  -0.00016  0.00000    -0.01 v+c   -0.00
 E_band         2.16561761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0061   0.0003  -0.00018 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0062   0.0003  -0.00018 -0.00001     0.02 v+c   -0.01
 E_band         2.80905285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.19 s     -0.32
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0051   0.0032   0.00112 -0.00004    -0.03 cor   -0.32
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0052   0.0032   0.00112 -0.00004     0.16 v+c   -0.16
 E_band         3.45958585 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608302 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679035079177     
 <SCF>:   QEL    21.898326123594551     
 <SCF>:   QEL    22.991718989101159     
 <SCF>:   QEL    24.070928195800992     
 <SCF>:   QEL    13.009002056427741     
 <SCF>:   QEL    21.932544159432339     
 <SCF>:   QEL    23.023729201129029     
 <SCF>:   QEL    24.104153332464335     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.2918D-06     B =  3.7940D-07
     rms-error for type  2:  V =  5.1146D-07     B =  9.0305D-07
     rms-error for type  3:  V =  4.3746D-07     B =  2.4777D-06
     rms-error for type  4:  V =  1.2911D-06     B =  5.5590D-06
     rms-error for type  5:  V =  1.5161D-06     B =  5.0690D-07
     rms-error for type  6:  V =  6.5499D-07     B =  1.2754D-06
     rms-error for type  7:  V =  6.3535D-07     B =  1.8895D-06
     rms-error for type  8:  V =  6.5109D-07     B =  7.3649D-06
     iter. 148     average:  V =  1.5161D-06     B =  7.3649D-06

     execution time for last iteration        11.961 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 148 ERR 0.152E-05 0.736E-05 EF  0.69874  0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929941      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929913       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230244       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230213        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307501        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307489        -1181.418    -0.333
   1   2p1/2 -1/2   1   6      -3.99540043        -6005.752     0.333
   1   2p3/2  1/2  -2   2      -3.96307477         1181.395     0.333
   1   2p1/2  1/2   1   2      -3.99540055         6005.774    -0.333
   1   2p3/2  3/2  -2   2      -3.96307465         3544.220     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    -355.62506957     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506952      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584138      -154129.716    -0.999
   2   2s1/2  1/2  -1   2     -38.13583899       154129.729     0.999
                                                      0.013    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867301       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867237        -8615.499    -0.333
   2   2p1/2 -1/2   1   5     -31.69167121       -45067.950     0.332
   2   2p3/2  1/2  -2   6     -31.26867174         8615.434     0.333
   2   2p1/2  1/2   1   2     -31.69167183        45068.013    -0.332
   2   2p3/2  3/2  -2   2     -31.26867111        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275231       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274548        21224.901     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64060657        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060434         -989.190    -0.333
   2   3p1/2 -1/2   1   5      -1.68871593        -5188.460     0.333
   2   3p3/2  1/2  -2   3      -1.64060211          988.958     0.333
   2   3p1/2  1/2   1   3      -1.68871817         5188.693    -0.333
   2   3p3/2  3/2  -2   3      -1.64059988         2967.222     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353536     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353525      2023733.335     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893830      -180157.907    -0.998
   3   2s1/2  1/2  -1   2     -42.98892142       180157.999     0.998
                                                      0.093    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299553       -30276.085    -0.998
   3   2p3/2 -1/2  -2   3     -35.59299109       -10092.247    -0.333
   3   2p1/2 -1/2   1   5     -36.11327881       -53013.260     0.332
   3   2p3/2  1/2  -2   2     -35.59298666        10091.815     0.333
   3   2p1/2  1/2   1   2     -36.11328315        53013.676    -0.332
   3   2p3/2  3/2  -2   2     -35.59298223        30276.100     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93549160       -25390.292    -1.000
   3   3s1/2  1/2  -1   3      -3.93544776        25390.263     1.000
                                                     -0.029     0.000

   3   3p3/2 -3/2  -2  14      -2.01779414        -3599.783    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777983        -1200.634    -0.333
   3   3p1/2 -1/2   1   5      -2.07920637        -6322.345     0.332
   3   3p3/2  1/2  -2   3      -2.01776554         1199.221     0.334
   3   3p1/2  1/2   1   3      -2.07922071         6323.765    -0.334
   3   3p3/2  3/2  -2   3      -2.01775124         3599.776     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          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    -430.20577165     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20577130      2312159.722     0.990
                                                      0.008    -0.000

   4   2s1/2 -1/2  -1   7     -48.05106694      -209109.051    -0.998
   4   2s1/2  1/2  -1   2     -48.05102032       209109.310     0.998
                                                      0.259    -0.000

   4   2p3/2 -3/2  -2   9     -40.10569576       -35186.523    -0.998
   4   2p3/2 -1/2  -2   4     -40.10568357       -11729.416    -0.333
   4   2p1/2 -1/2   1   5     -40.73926452       -61882.574     0.332
   4   2p3/2  1/2  -2   3     -40.10567139        11728.281     0.333
   4   2p1/2  1/2   1   2     -40.73927644        61883.664    -0.332
   4   2p3/2  3/2  -2   2     -40.10565920        35186.567     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49055683       -29940.882    -1.000
   4   3s1/2  1/2  -1   3      -4.49044726        29940.770     1.000
                                                     -0.112     0.000

   4   3p3/2 -3/2  -2  14      -2.38350219        -4284.684    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346664        -1429.901    -0.332
   4   3p1/2 -1/2   1   5      -2.46014490        -7561.073     0.332
   4   3p3/2  1/2  -2   3      -2.38343114         1426.553     0.334
   4   3p1/2  1/2   1   3      -2.46018057         7564.447    -0.334
   4   3p3/2  3/2  -2   3      -2.38339566         4284.658     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.154
                                      (S)             0.155
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000013

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873370      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873382       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666492       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666500        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758237        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758240        -1182.257    -0.333
   5   2p1/2 -1/2   1   6      -4.00993321        -6010.059     0.333
   5   2p3/2  1/2  -2   2      -3.97758243         1182.263     0.333
   5   2p1/2  1/2   1   2      -4.00993318         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758246         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568327     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568313      1761353.915     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818727      -154128.831    -0.999
   6   2s1/2  1/2  -1   2     -38.15818687       154128.832     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083781       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083769        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71382789       -45067.158     0.332
   6   2p3/2  1/2  -2   7     -31.29083756         8615.308     0.333
   6   2p1/2  1/2   1   2     -31.71382801        45067.171    -0.332
   6   2p3/2  3/2  -2   1     -31.29083744        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989232       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989097        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624957        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624908         -991.315    -0.333
   6   3p1/2 -1/2   1   5      -1.70449797        -5199.885     0.333
   6   3p3/2  1/2  -2   2      -1.65624860          991.265     0.333
   6   3p1/2  1/2   1   2      -1.70449846         5199.935    -0.333
   6   3p3/2  3/2  -2   2      -1.65624811         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314759     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314750      2023733.557     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00904561      -180158.067    -0.998
   7   2s1/2  1/2  -1   2     -43.00905335       180158.024     0.998
                                                     -0.043     0.000

   7   2p3/2 -3/2  -2   9     -35.61304152       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304354       -10091.896    -0.333
   7   2p1/2 -1/2   1   5     -36.13333515       -53013.358     0.332
   7   2p3/2  1/2  -2   2     -35.61304555        10092.092     0.333
   7   2p1/2  1/2   1   2     -36.13333318        53013.169    -0.332
   7   2p3/2  3/2  -2   2     -35.61304756        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214480       -25412.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95216470        25412.115     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340576        -3605.092    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341221        -1201.379    -0.333
   7   3p1/2 -1/2   1   5      -2.09496856        -6332.414     0.333
   7   3p3/2  1/2  -2   3      -2.03341867         1202.017     0.333
   7   3p1/2  1/2   1   3      -2.09496208         6331.773    -0.333
   7   3p3/2  3/2  -2   3      -2.03342513         3605.096     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.029
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851086     -2312161.984    -0.990
   8   1s1/2  1/2  -1   1    -430.21851131      2312161.969     0.990
                                                     -0.015     0.000

   8   2s1/2 -1/2  -1   7     -48.06298800      -209110.485    -0.998
   8   2s1/2  1/2  -1   3     -48.06308009       209109.973     0.998
                                                     -0.513     0.000

   8   2p3/2 -3/2  -2   9     -40.11768434       -35186.849    -0.998
   8   2p3/2 -1/2  -2   3     -40.11770838       -11727.816    -0.333
   8   2p1/2 -1/2   1   5     -40.75133063       -61884.654     0.332
   8   2p3/2  1/2  -2   3     -40.11773243        11730.055     0.333
   8   2p1/2  1/2   1   3     -40.75130711        61882.503    -0.331
   8   2p3/2  3/2  -2   2     -40.11775648        35186.763     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50101272       -29952.199    -1.000
   8   3s1/2  1/2  -1   3      -4.50122867        29952.422     1.000
                                                      0.223    -0.000

   8   3p3/2 -3/2  -2  14      -2.39337919        -4287.704    -1.000
   8   3p3/2 -1/2  -2   3      -2.39344901        -1425.959    -0.336
   8   3p1/2 -1/2   1   5      -2.47029988        -7571.240     0.335
   8   3p3/2  1/2  -2   3      -2.39351895         1432.554     0.331
   8   3p1/2  1/2   1   3      -2.47022961         7564.596    -0.331
   8   3p3/2  3/2  -2   3      -2.39358903         4287.755     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.303
                                      (S)            -0.304
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000021


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211403
                  INT       -0.0321211403     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000019799
                  INT       -0.0000019799     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000490
                  INT        0.0000000490     RAT   1.0000000001
 IT   2  charge   DNS       -0.0280260706
                  INT       -0.0280260706     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000037747
                  INT       -0.0000037747     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000012894
                  INT       -0.0000012894     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037496
                  INT       -0.0032037496     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000432487
                  INT       -0.0000432487     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009263
                  INT        0.0000009263     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033045
                  INT        0.0133033045     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000542472
                  INT       -0.0000542472     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000767
                  INT       -0.0000000767     RAT   1.0000000001
 IT   5  charge   DNS       -0.0326983874
                  INT       -0.0326983874     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000020495
                  INT       -0.0000020495     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   0.9999999699
 IT   6  charge   DNS       -0.0482349857
                  INT       -0.0482349857     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000103205
                  INT       -0.0000103205     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003138
                  INT        0.0000003138     RAT   1.0000000000
 IT   7  charge   DNS       -0.0396105149
                  INT       -0.0396105149     RAT   1.0000000000
 IT   7  spin     DNS        0.0000043449
                  INT        0.0000043449     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000009452
                  INT       -0.0000009452     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179462
                  INT       -0.0221179462     RAT   1.0000000000
 IT   8  spin     DNS        0.0000811853
                  INT        0.0000811853     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000040237
                  INT       -0.0000040237     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996159
 <SCF>:     TOTDOSEF    31.3324847559  TOTDOSEFX   31.3324847559

 <CHRDNS>:  TOTNOS       8.9999996159  DQ          -0.0000003841
 <CHRDNS>:  TOTDOS      31.3324847559  TOTDOSX     31.3324847559


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000038 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873703


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.6245   1.5356    0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0003   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.6842   2.9717    0.0006   0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28614235 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7371   0.6657   -0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0082  -0.0001   0.00038 -0.00001    -0.00 cor    0.01
  f    0.3878   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2928   3.8983   -0.0084  -0.0001   0.00038 -0.00001    -0.03 v+c   -0.02
 E_band         2.21300444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.07
  p    2.5586   0.7313   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0051  -0.0007   0.00016  0.00001     0.00 cor    0.07
  f    0.3736   0.0634    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0052  -0.0007   0.00016  0.00001    -0.06 v+c    0.00
 E_band         2.86275278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.15
  p    2.4968   0.7718   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0037  -0.0015  -0.00040  0.00001     0.01 cor    0.15
  f    0.3599   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0037  -0.0016  -0.00040  0.00001    -0.11 v+c    0.04
 E_band         3.49914930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.5604   1.5397    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.26768262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0033  -0.0000  -0.00015  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0035  -0.0001  -0.00015  0.00000    -0.01 v+c   -0.00
 E_band         2.16561762 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0057   0.0003  -0.00017 -0.00001    -0.00 cor   -0.03
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0059   0.0003  -0.00017 -0.00001     0.01 v+c   -0.01
 E_band         2.80905288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0001   0.0000  -0.00000 -0.00000     0.18 s     -0.30
  p    2.0896   0.8112    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2328   4.6075    0.0048   0.0030   0.00106 -0.00004    -0.03 cor   -0.30
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0049   0.0031   0.00106 -0.00004     0.15 v+c   -0.15
 E_band         3.45958591 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0002           -0.00001
 E_band         4.88608310 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679036907259     
 <SCF>:   QEL    21.898326155801833     
 <SCF>:   QEL    22.991719007709293     
 <SCF>:   QEL    24.070928267961708     
 <SCF>:   QEL    13.009002031163453     
 <SCF>:   QEL    21.932544120801946     
 <SCF>:   QEL    23.023729188456290     
 <SCF>:   QEL    24.104153303522313     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1210D-06     B =  4.4131D-07
     rms-error for type  2:  V =  5.2224D-07     B =  9.2138D-07
     rms-error for type  3:  V =  4.1193D-07     B =  2.6033D-06
     rms-error for type  4:  V =  6.1969D-07     B =  5.1474D-06
     rms-error for type  5:  V =  1.4283D-06     B =  4.4360D-07
     rms-error for type  6:  V =  7.0767D-07     B =  1.1099D-06
     rms-error for type  7:  V =  4.1287D-07     B =  1.9131D-06
     rms-error for type  8:  V =  5.5681D-07     B =  7.0251D-06
     iter. 149     average:  V =  1.4283D-06     B =  7.0251D-06

     execution time for last iteration        11.931 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 149 ERR 0.143E-05 0.703E-05 EF  0.69874  0.00000 D  31.332 M   0.0002  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929924      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929906       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230238       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230219        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307494        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307486        -1181.413    -0.333
   1   2p1/2 -1/2   1   6      -3.99540045        -6005.756     0.333
   1   2p3/2  1/2  -2   2      -3.96307479         1181.400     0.333
   1   2p1/2  1/2   1   2      -3.99540052         6005.770    -0.333
   1   2p3/2  3/2  -2   2      -3.96307471         3544.220     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    -355.62506866     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506863      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584076      -154129.718    -0.999
   2   2s1/2  1/2  -1   2     -38.13583928       154129.726     0.999
                                                      0.008    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867241       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867202        -8615.487    -0.333
   2   2p1/2 -1/2   1   5     -31.69167108       -45067.962     0.332
   2   2p3/2  1/2  -2   7     -31.26867162         8615.446     0.333
   2   2p1/2  1/2   1   2     -31.69167147        45068.000    -0.332
   2   2p3/2  3/2  -2   2     -31.26867123        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275103       -21224.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37274678        21224.902     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64060530        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060391         -989.146    -0.333
   2   3p1/2 -1/2   1   5      -1.68871635        -5188.504     0.333
   2   3p3/2  1/2  -2   2      -1.64060253          989.002     0.333
   2   3p1/2  1/2   1   2      -1.68871774         5188.649    -0.333
   2   3p3/2  3/2  -2   2      -1.64060114         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353353     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353347      2023733.333     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893500      -180157.919    -0.998
   3   2s1/2  1/2  -1   2     -42.98892335       180157.983     0.998
                                                      0.064    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299266       -30276.087    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298960       -10092.180    -0.333
   3   2p1/2 -1/2   1   5     -36.11327867       -53013.324     0.332
   3   2p3/2  1/2  -2   7     -35.59298655        10091.882     0.333
   3   2p1/2  1/2   1   2     -36.11328167        53013.611    -0.332
   3   2p3/2  3/2  -2   2     -35.59298349        30276.097     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93548471       -25390.287    -1.000
   3   3s1/2  1/2  -1   3      -3.93545448        25390.267     1.000
                                                     -0.020     0.000

   3   3p3/2 -3/2  -2  14      -2.01778739        -3599.782    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777754        -1200.414    -0.333
   3   3p1/2 -1/2   1   5      -2.07920851        -6322.566     0.333
   3   3p3/2  1/2  -2   3      -2.01776768         1199.440     0.334
   3   3p1/2  1/2   1   3      -2.07921840         6323.544    -0.333
   3   3p3/2  3/2  -2   3      -2.01775783         3599.777     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.045
                                      (S)             0.045
  *********************************************************


          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    -430.20577031     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20577009      2312159.719     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05105833      -209109.094    -0.998
   4   2s1/2  1/2  -1   2     -48.05102776       209109.264     0.998
                                                      0.170    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568880       -35186.530    -0.998
   4   2p3/2 -1/2  -2   3     -40.10568082       -11729.220    -0.333
   4   2p1/2 -1/2   1   5     -40.73926591       -61882.761     0.332
   4   2p3/2  1/2  -2   2     -40.10567283        11728.476     0.333
   4   2p1/2  1/2   1   2     -40.73927372        61883.476    -0.332
   4   2p3/2  3/2  -2   2     -40.10566484        35186.559     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49053787       -29940.862    -1.000
   4   3s1/2  1/2  -1   3      -4.49046606        29940.789     1.000
                                                     -0.074     0.000

   4   3p3/2 -3/2  -2  14      -2.38348376        -4284.679    -1.000
   4   3p3/2 -1/2  -2   3      -2.38346048        -1429.322    -0.332
   4   3p1/2 -1/2   1   5      -2.46015096        -7561.656     0.332
   4   3p3/2  1/2  -2   3      -2.38343721         1427.128     0.334
   4   3p1/2  1/2   1   3      -2.46017433         7563.867    -0.334
   4   3p3/2  3/2  -2   3      -2.38341395         4284.663     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.101
  *********************************************************


          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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873373      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873382       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666493       -23349.225    -1.000
   5   2s1/2  1/2  -1   2      -6.76666500        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758237        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758240        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993320        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758243         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993317         6010.053    -0.333
   5   2p3/2  3/2  -2   1      -3.97758245         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568494     -1761353.916    -0.992
   6   1s1/2  1/2  -1   1    -355.64568485      1761353.916     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818774      -154128.833    -0.999
   6   2s1/2  1/2  -1   1     -38.15818752       154128.834     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083842       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083835        -8615.318    -0.333
   6   2p1/2 -1/2   1   6     -31.71382861       -45067.162     0.332
   6   2p3/2  1/2  -2   2     -31.29083827         8615.311     0.333
   6   2p1/2  1/2   1   2     -31.71382868        45067.169    -0.332
   6   2p3/2  3/2  -2   1     -31.29083820        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989203       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989125        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624926        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624898         -991.305    -0.333
   6   3p1/2 -1/2   1   5      -1.70449807        -5199.895     0.333
   6   3p3/2  1/2  -2   2      -1.65624869          991.275     0.333
   6   3p1/2  1/2   1   2      -1.70449835         5199.924    -0.333
   6   3p3/2  3/2  -2   2      -1.65624841         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314881     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314876      2023733.558     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904712      -180158.063    -0.998
   7   2s1/2  1/2  -1   2     -43.00905256       180158.032     0.998
                                                     -0.030     0.000

   7   2p3/2 -3/2  -2   9     -35.61304288       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304430       -10091.925    -0.333
   7   2p1/2 -1/2   1   5     -36.13333532       -53013.330     0.332
   7   2p3/2  1/2  -2   6     -35.61304571        10092.063     0.333
   7   2p1/2  1/2   1   2     -36.13333394        53013.197    -0.332
   7   2p3/2  3/2  -2   2     -35.61304713        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214770       -25412.102    -1.000
   7   3s1/2  1/2  -1   3      -3.95216170        25412.113     1.000
                                                      0.010    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340859        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341313        -1201.474    -0.333
   7   3p1/2 -1/2   1   5      -2.09496757        -6332.320     0.333
   7   3p3/2  1/2  -2   3      -2.03341768         1201.923     0.333
   7   3p1/2  1/2   1   3      -2.09496300         6331.868    -0.333
   7   3p3/2  3/2  -2   3      -2.03342223         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.020
                                      (S)            -0.020
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850881     -2312161.980    -0.990
   8   1s1/2  1/2  -1   1    -430.21850911      2312161.970     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06300347      -209110.392    -0.998
   8   2s1/2  1/2  -1   2     -48.06306281       209110.061     0.998
                                                     -0.330     0.000

   8   2p3/2 -3/2  -2   9     -40.11769611       -35186.833    -0.998
   8   2p3/2 -1/2  -2   4     -40.11771161       -11728.214    -0.333
   8   2p1/2 -1/2   1   5     -40.75132538       -61884.271     0.332
   8   2p3/2  1/2  -2   3     -40.11772710        11729.657     0.333
   8   2p1/2  1/2   1   2     -40.75131023        61882.884    -0.332
   8   2p3/2  3/2  -2   2     -40.11774260        35186.777     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50105109       -29952.238    -1.000
   8   3s1/2  1/2  -1   3      -4.50119025        29952.381     1.000
                                                      0.144    -0.000

   8   3p3/2 -3/2  -2  14      -2.39341647        -4287.713    -1.000
   8   3p3/2 -1/2  -2   3      -2.39346149        -1427.124    -0.335
   8   3p1/2 -1/2   1   5      -2.47028728        -7570.067     0.335
   8   3p3/2  1/2  -2   3      -2.39350657         1431.373     0.332
   8   3p1/2  1/2   1   3      -2.47024200         7565.784    -0.331
   8   3p3/2  3/2  -2   3      -2.39355170         4287.746     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.195
                                      (S)            -0.196
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000013


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211418
                  INT       -0.0321211418     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000012831
                  INT       -0.0000012831     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000318
                  INT        0.0000000318     RAT   1.0000000004
 IT   2  charge   DNS       -0.0280260692
                  INT       -0.0280260692     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000022782
                  INT       -0.0000022782     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008381
                  INT       -0.0000008381     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037487
                  INT       -0.0032037487     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000284336
                  INT       -0.0000284336     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006253
                  INT        0.0000006253     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033155
                  INT        0.0133033155     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000353405
                  INT       -0.0000353405     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000446
                  INT       -0.0000000446     RAT   1.0000000004
 IT   5  charge   DNS       -0.0326983872
                  INT       -0.0326983872     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000013284
                  INT       -0.0000013284     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000014
                  INT       -0.0000000014     RAT   1.0000000217
 IT   6  charge   DNS       -0.0482349884
                  INT       -0.0482349884     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000067114
                  INT       -0.0000067114     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002130
                  INT        0.0000002130     RAT   1.0000000001
 IT   7  charge   DNS       -0.0396105200
                  INT       -0.0396105200     RAT   1.0000000000
 IT   7  spin     DNS        0.0000031254
                  INT        0.0000031254     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006224
                  INT       -0.0000006224     RAT   1.0000000001
 IT   8  charge   DNS       -0.0221179662
                  INT       -0.0221179662     RAT   1.0000000000
 IT   8  spin     DNS        0.0000526668
                  INT        0.0000526668     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000026000
                  INT       -0.0000026000     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993949
 <SCF>:     TOTDOSEF    31.3324840610  TOTDOSEFX   31.3324840610

 <CHRDNS>:  TOTNOS       8.9999993949  DQ          -0.0000006051
 <CHRDNS>:  TOTDOS      31.3324840610  TOTDOSX     31.3324840610


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000061 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69873705


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.6245   1.5356    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0004   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28614241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.7371   0.6657   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0053  -0.0001   0.00025 -0.00000    -0.00 cor    0.01
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2928   3.8983   -0.0055  -0.0001   0.00024 -0.00000    -0.02 v+c   -0.01
 E_band         2.21300447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    2.5586   0.7313   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0033  -0.0004   0.00009  0.00001     0.00 cor    0.05
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0033  -0.0005   0.00009  0.00001    -0.04 v+c    0.00
 E_band         2.86275286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.10
  p    2.4968   0.7718   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0024  -0.0010  -0.00026  0.00001     0.01 cor    0.10
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0024  -0.0010  -0.00026  0.00001    -0.07 v+c    0.03
 E_band         3.49914951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.5604   1.5397    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.26768263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0022  -0.0000  -0.00010  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0023  -0.0000  -0.00010  0.00000    -0.00 v+c   -0.00
 E_band         2.16561754 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0038   0.0002  -0.00011 -0.00000    -0.00 cor   -0.02
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0039   0.0002  -0.00011 -0.00000     0.01 v+c   -0.01
 E_band         2.80905289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.20
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0032   0.0019   0.00068 -0.00003    -0.02 cor   -0.20
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0032   0.0020   0.00068 -0.00003     0.10 v+c   -0.10
 E_band         3.45958613 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0001           -0.00000
 E_band         4.88608323 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679094240590     
 <SCF>:   QEL    21.898326017601622     
 <SCF>:   QEL    22.991719035798603     
 <SCF>:   QEL    24.070928523738438     
 <SCF>:   QEL    13.009001886590161     
 <SCF>:   QEL    21.932543887908178     
 <SCF>:   QEL    23.023729190052862     
 <SCF>:   QEL    24.104153399243923     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107343

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.3376D-06     B =  8.6130D-07
     rms-error for type  2:  V =  3.9800D-06     B =  1.3724D-06
     rms-error for type  3:  V =  6.5018D-07     B =  3.3262D-06
     rms-error for type  4:  V =  2.2000D-06     B =  3.0760D-06
     rms-error for type  5:  V =  1.7090D-06     B =  4.7057D-07
     rms-error for type  6:  V =  2.9221D-06     B =  2.4412D-07
     rms-error for type  7:  V =  1.6187D-06     B =  2.4204D-06
     rms-error for type  8:  V =  1.3581D-06     B =  4.5739D-06
     iter. 150     average:  V =  3.9800D-06     B =  4.5739D-06

     execution time for last iteration        11.944 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 150 ERR 0.398E-05 0.457E-05 EF  0.69874  0.00000 D  31.332 M   0.0001  -0.0000
     ETOT      -3090.30107343    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995400
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929932      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929916       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230239       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230222        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307493        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307486        -1181.413    -0.333
   1   2p1/2 -1/2   1   6      -3.99540046        -6005.757     0.333
   1   2p3/2  1/2  -2   5      -3.96307480         1181.400     0.333
   1   2p1/2  1/2   1   2      -3.99540053         6005.769    -0.333
   1   2p3/2  3/2  -2   2      -3.96307473         3544.220     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    -355.62506829     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506826      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584059      -154129.718    -0.999
   2   2s1/2  1/2  -1   2     -38.13583922       154129.725     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867223       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867186        -8615.485    -0.333
   2   2p1/2 -1/2   1   5     -31.69167096       -45067.963     0.332
   2   2p3/2  1/2  -2   2     -31.26867150         8615.448     0.333
   2   2p1/2  1/2   1   2     -31.69167132        45067.999    -0.332
   2   2p3/2  3/2  -2   2     -31.26867114        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275084       -21224.903    -1.000
   2   3s1/2  1/2  -1   2      -3.37274691        21224.902     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64060511        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060383         -989.141    -0.333
   2   3p1/2 -1/2   1   5      -1.68871638        -5188.510     0.333
   2   3p3/2  1/2  -2   2      -1.64060255          989.008     0.333
   2   3p1/2  1/2   1   2      -1.68871766         5188.643    -0.333
   2   3p3/2  3/2  -2   2      -1.64060127         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353308     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353303      2023733.332     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893443      -180157.921    -0.998
   3   2s1/2  1/2  -1   2     -42.98892366       180157.980     0.998
                                                      0.059    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299216       -30276.087    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298933       -10092.169    -0.333
   3   2p1/2 -1/2   1   5     -36.11327862       -53013.334     0.332
   3   2p3/2  1/2  -2   7     -35.59298650        10091.893     0.333
   3   2p1/2  1/2   1   2     -36.11328139        53013.600    -0.332
   3   2p3/2  3/2  -2   2     -35.59298368        30276.097     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93548356       -25390.286    -1.000
   3   3s1/2  1/2  -1   3      -3.93545558        25390.267     1.000
                                                     -0.019     0.000

   3   3p3/2 -3/2  -2  14      -2.01778627        -3599.782    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777715        -1200.377    -0.333
   3   3p1/2 -1/2   1   5      -2.07920886        -6322.602     0.333
   3   3p3/2  1/2  -2   3      -2.01776802         1199.476     0.334
   3   3p1/2  1/2   1   3      -2.07921801         6323.508    -0.333
   3   3p3/2  3/2  -2   3      -2.01775891         3599.777     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.042
                                      (S)             0.042
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000008

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576997     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20576977      2312159.718     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05105693      -209109.101    -0.998
   4   2s1/2  1/2  -1   2     -48.05102899       209109.257     0.998
                                                      0.155    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568767       -35186.532    -0.998
   4   2p3/2 -1/2  -2   3     -40.10568037       -11729.188    -0.333
   4   2p1/2 -1/2   1   5     -40.73926614       -61882.792     0.332
   4   2p3/2  1/2  -2   2     -40.10567307        11728.508     0.333
   4   2p1/2  1/2   1   2     -40.73927328        61883.445    -0.332
   4   2p3/2  3/2  -2   2     -40.10566576        35186.558     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49053477       -29940.859    -1.000
   4   3s1/2  1/2  -1   3      -4.49046912        29940.792     1.000
                                                     -0.067     0.000

   4   3p3/2 -3/2  -2  14      -2.38348074        -4284.678    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345946        -1429.228    -0.332
   4   3p1/2 -1/2   1   5      -2.46015193        -7561.752     0.332
   4   3p3/2  1/2  -2   3      -2.38343819         1427.222     0.334
   4   3p1/2  1/2   1   3      -2.46017330         7563.772    -0.334
   4   3p3/2  3/2  -2   3      -2.38341693         4284.663     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.093
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873389      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873397       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666498       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666504        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758242        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758245        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993324        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758247         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993322         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758249         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568523     -1761353.916    -0.992
   6   1s1/2  1/2  -1   1    -355.64568514      1761353.917     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818780      -154128.834    -0.999
   6   2s1/2  1/2  -1   1     -38.15818762       154128.834     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083851       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083845        -8615.317    -0.333
   6   2p1/2 -1/2   1   6     -31.71382872       -45067.162     0.332
   6   2p3/2  1/2  -2   2     -31.29083839         8615.311     0.333
   6   2p1/2  1/2   1   2     -31.71382878        45067.168    -0.332
   6   2p3/2  3/2  -2   1     -31.29083833        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989194       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989130        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624917        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624894         -991.302    -0.333
   6   3p1/2 -1/2   1   5      -1.70449808        -5199.898     0.333
   6   3p3/2  1/2  -2   2      -1.65624870          991.278     0.333
   6   3p1/2  1/2   1   2      -1.70449831         5199.922    -0.333
   6   3p3/2  3/2  -2   2      -1.65624847         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314906     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314901      2023733.558     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904743      -180158.062    -0.998
   7   2s1/2  1/2  -1   2     -43.00905248       180158.034     0.998
                                                     -0.028     0.000

   7   2p3/2 -3/2  -2   9     -35.61304316       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304448       -10091.930    -0.333
   7   2p1/2 -1/2   1   5     -36.13333541       -53013.326     0.332
   7   2p3/2  1/2  -2   6     -35.61304579        10092.058     0.333
   7   2p1/2  1/2   1   2     -36.13333412        53013.202    -0.332
   7   2p3/2  3/2  -2   2     -35.61304710        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214819       -25412.103    -1.000
   7   3s1/2  1/2  -1   3      -3.95216118        25412.112     1.000
                                                      0.010    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340907        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341328        -1201.490    -0.333
   7   3p1/2 -1/2   1   5      -2.09496739        -6332.303     0.333
   7   3p3/2  1/2  -2   3      -2.03341750         1201.906     0.333
   7   3p1/2  1/2   1   3      -2.09496315         6331.884    -0.333
   7   3p3/2  3/2  -2   3      -2.03342172         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850838     -2312161.979    -0.990
   8   1s1/2  1/2  -1   1    -430.21850865      2312161.970     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06300588      -209110.377    -0.998
   8   2s1/2  1/2  -1   2     -48.06306004       209110.075     0.998
                                                     -0.302     0.000

   8   2p3/2 -3/2  -2   9     -40.11769794       -35186.831    -0.998
   8   2p3/2 -1/2  -2   4     -40.11771208       -11728.277    -0.333
   8   2p1/2 -1/2   1   5     -40.75132451       -61884.210     0.332
   8   2p3/2  1/2  -2   3     -40.11772623        11729.594     0.333
   8   2p1/2  1/2   1   2     -40.75131068        61882.945    -0.332
   8   2p3/2  3/2  -2   2     -40.11774037        35186.780     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50105715       -29952.244    -1.000
   8   3s1/2  1/2  -1   3      -4.50118416        29952.375     1.000
                                                      0.131    -0.000

   8   3p3/2 -3/2  -2  14      -2.39342236        -4287.715    -1.000
   8   3p3/2 -1/2  -2   3      -2.39346345        -1427.308    -0.335
   8   3p1/2 -1/2   1   5      -2.47028528        -7569.881     0.334
   8   3p3/2  1/2  -2   3      -2.39350460         1431.187     0.332
   8   3p1/2  1/2   1   3      -2.47024395         7565.972    -0.332
   8   3p3/2  3/2  -2   3      -2.39354579         4287.744     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.178
                                      (S)            -0.179
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000012


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211443
                  INT       -0.0321211443     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000011744
                  INT       -0.0000011744     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000291
                  INT        0.0000000291     RAT   1.0000000004
 IT   2  charge   DNS       -0.0280260528
                  INT       -0.0280260528     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000020595
                  INT       -0.0000020595     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007659
                  INT       -0.0000007659     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037414
                  INT       -0.0032037414     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000260505
                  INT       -0.0000260505     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005756
                  INT        0.0000005756     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033126
                  INT        0.0133033126     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000323143
                  INT       -0.0000323143     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000391
                  INT       -0.0000000391     RAT   0.9999999991
 IT   5  charge   DNS       -0.0326983883
                  INT       -0.0326983883     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000012145
                  INT       -0.0000012145     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   1.0000000067
 IT   6  charge   DNS       -0.0482349878
                  INT       -0.0482349878     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000061402
                  INT       -0.0000061402     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001957
                  INT        0.0000001957     RAT   1.0000000002
 IT   7  charge   DNS       -0.0396105247
                  INT       -0.0396105247     RAT   1.0000000000
 IT   7  spin     DNS        0.0000028919
                  INT        0.0000028919     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005702
                  INT       -0.0000005702     RAT   1.0000000001
 IT   8  charge   DNS       -0.0221179785
                  INT       -0.0221179785     RAT   1.0000000000
 IT   8  spin     DNS        0.0000481084
                  INT        0.0000481084     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000023742
                  INT       -0.0000023742     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997795
 <SCF>:     TOTDOSEF    31.3324785111  TOTDOSEFX   31.3324785111

 <CHRDNS>:  TOTNOS       8.9999997795  DQ          -0.0000002205
 <CHRDNS>:  TOTDOS      31.3324785111  TOTDOSX     31.3324785111


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000022 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873705


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6245   1.5356    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0003   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28614243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.7371   0.6657   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9874   2.6026   -0.0049  -0.0001   0.00022 -0.00000    -0.00 cor    0.01
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2928   3.8983   -0.0050  -0.0001   0.00022 -0.00000    -0.02 v+c   -0.01
 E_band         2.21300449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    2.5586   0.7313   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0030  -0.0004   0.00009  0.00001     0.00 cor    0.04
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0030  -0.0004   0.00009  0.00001    -0.04 v+c    0.00
 E_band         2.86275290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.09
  p    2.4968   0.7718   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0022  -0.0009  -0.00024  0.00001     0.01 cor    0.09
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0022  -0.0009  -0.00024  0.00001    -0.07 v+c    0.03
 E_band         3.49914958 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.5604   1.5397    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.26768265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0020  -0.0000  -0.00009  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0021  -0.0000  -0.00009  0.00000    -0.00 v+c   -0.00
 E_band         2.16561755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0035   0.0002  -0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0036   0.0002  -0.00010 -0.00000     0.01 v+c   -0.01
 E_band         2.80905290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.18
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0029   0.0018   0.00062 -0.00002    -0.02 cor   -0.18
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0030   0.0018   0.00062 -0.00002     0.09 v+c   -0.09
 E_band         3.45958612 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0001           -0.00000
 E_band         4.88608328 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679090990976     
 <SCF>:   QEL    21.898326024738562     
 <SCF>:   QEL    22.991719059135004     
 <SCF>:   QEL    24.070928614372672     
 <SCF>:   QEL    13.009001888262954     
 <SCF>:   QEL    21.932543886280229     
 <SCF>:   QEL    23.023729189868185     
 <SCF>:   QEL    24.104153278797586     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1120D-06     B =  9.1294D-07
     rms-error for type  2:  V =  4.1099D-06     B =  1.2300D-06
     rms-error for type  3:  V =  5.4643D-07     B =  3.3435D-06
     rms-error for type  4:  V =  3.1396D-06     B =  2.7160D-06
     rms-error for type  5:  V =  1.5021D-06     B =  4.8931D-07
     rms-error for type  6:  V =  2.4896D-06     B =  1.4467D-07
     rms-error for type  7:  V =  2.1577D-06     B =  2.4335D-06
     rms-error for type  8:  V =  3.4489D-07     B =  4.1868D-06
     iter. 151     average:  V =  4.1099D-06     B =  4.1868D-06

     execution time for last iteration        11.928 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 151 ERR 0.411E-05 0.419E-05 EF  0.69874  0.00000 D  31.332 M   0.0001  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389299     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977582     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929937      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929921       345271.878     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230240       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230223        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307494        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307488        -1181.412    -0.333
   1   2p1/2 -1/2   1   6      -3.99540047        -6005.757     0.333
   1   2p3/2  1/2  -2   5      -3.96307481         1181.401     0.333
   1   2p1/2  1/2   1   2      -3.99540054         6005.769    -0.333
   1   2p3/2  3/2  -2   2      -3.96307475         3544.220     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    -355.62506831     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506829      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584058      -154129.718    -0.999
   2   2s1/2  1/2  -1   2     -38.13583928       154129.725     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867222       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867188        -8615.484    -0.333
   2   2p1/2 -1/2   1   5     -31.69167099       -45067.964     0.332
   2   2p3/2  1/2  -2   2     -31.26867153         8615.449     0.333
   2   2p1/2  1/2   1   2     -31.69167133        45067.998    -0.332
   2   2p3/2  3/2  -2   2     -31.26867119        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275074       -21224.903    -1.000
   2   3s1/2  1/2  -1   2      -3.37274702        21224.902     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64060502        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060381         -989.137    -0.333
   2   3p1/2 -1/2   1   5      -1.68871642        -5188.513     0.333
   2   3p3/2  1/2  -2   2      -1.64060259          989.011     0.333
   2   3p1/2  1/2   1   2      -1.68871764         5188.640    -0.333
   2   3p3/2  3/2  -2   2      -1.64060138         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353312     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353307      2023733.332     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893434      -180157.922    -0.998
   3   2s1/2  1/2  -1   2     -42.98892383       180157.979     0.998
                                                      0.058    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299209       -30276.087    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298933       -10092.165    -0.333
   3   2p1/2 -1/2   1   5     -36.11327869       -53013.338     0.332
   3   2p3/2  1/2  -2   7     -35.59298658        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.11328139        53013.596    -0.332
   3   2p3/2  3/2  -2   2     -35.59298382        30276.097     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93548321       -25390.286    -1.000
   3   3s1/2  1/2  -1   3      -3.93545593        25390.268     1.000
                                                     -0.018     0.000

   3   3p3/2 -3/2  -2  14      -2.01778593        -3599.782    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777704        -1200.366    -0.333
   3   3p1/2 -1/2   1   5      -2.07920898        -6322.614     0.333
   3   3p3/2  1/2  -2   3      -2.01776815         1199.487     0.334
   3   3p1/2  1/2   1   3      -2.07921790         6323.497    -0.333
   3   3p3/2  3/2  -2   3      -2.01775926         3599.777     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000008

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577001     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20576982      2312159.718     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05105661      -209109.103    -0.998
   4   2s1/2  1/2  -1   2     -48.05102940       209109.255     0.998
                                                      0.151    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568743       -35186.532    -0.998
   4   2p3/2 -1/2  -2   3     -40.10568032       -11729.179    -0.333
   4   2p1/2 -1/2   1   5     -40.73926628       -61882.800     0.332
   4   2p3/2  1/2  -2   2     -40.10567321        11728.517     0.333
   4   2p1/2  1/2   1   2     -40.73927323        61883.437    -0.332
   4   2p3/2  3/2  -2   2     -40.10566610        35186.557     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49053392       -29940.858    -1.000
   4   3s1/2  1/2  -1   3      -4.49046998        29940.793     1.000
                                                     -0.066     0.000

   4   3p3/2 -3/2  -2  14      -2.38347992        -4284.678    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345919        -1429.201    -0.332
   4   3p1/2 -1/2   1   5      -2.46015222        -7561.778     0.332
   4   3p3/2  1/2  -2   3      -2.38343847         1427.248     0.334
   4   3p1/2  1/2   1   3      -2.46017303         7563.746    -0.334
   4   3p3/2  3/2  -2   3      -2.38341777         4284.663     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873394      -345274.862    -0.997
   5   1s1/2  1/2  -1   1    -109.40873402       345274.862     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666500       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666507        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758244        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758247        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993326        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758249         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993324         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758251         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568522     -1761353.916    -0.992
   6   1s1/2  1/2  -1   1    -355.64568514      1761353.917     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818782      -154128.834    -0.999
   6   2s1/2  1/2  -1   1     -38.15818763       154128.834     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083852       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083846        -8615.317    -0.333
   6   2p1/2 -1/2   1   6     -31.71382873       -45067.162     0.332
   6   2p3/2  1/2  -2   2     -31.29083840         8615.311     0.333
   6   2p1/2  1/2   1   2     -31.71382880        45067.168    -0.332
   6   2p3/2  3/2  -2   1     -31.29083834        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989197       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989130        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624919        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624895         -991.303    -0.333
   6   3p1/2 -1/2   1   5      -1.70449808        -5199.897     0.333
   6   3p3/2  1/2  -2   2      -1.65624871          991.278     0.333
   6   3p1/2  1/2   1   2      -1.70449833         5199.922    -0.333
   6   3p3/2  3/2  -2   2      -1.65624846         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314907     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.05314902      2023733.558     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904751      -180158.062    -0.998
   7   2s1/2  1/2  -1   2     -43.00905246       180158.034     0.998
                                                     -0.028     0.000

   7   2p3/2 -3/2  -2   9     -35.61304323       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304452       -10091.931    -0.333
   7   2p1/2 -1/2   1   5     -36.13333542       -53013.324     0.332
   7   2p3/2  1/2  -2   6     -35.61304581        10092.057     0.333
   7   2p1/2  1/2   1   2     -36.13333416        53013.204    -0.332
   7   2p3/2  3/2  -2   2     -35.61304710        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214833       -25412.103    -1.000
   7   3s1/2  1/2  -1   3      -3.95216106        25412.112     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.03340920        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341333        -1201.494    -0.333
   7   3p1/2 -1/2   1   5      -2.09496735        -6332.299     0.333
   7   3p3/2  1/2  -2   3      -2.03341747         1201.902     0.333
   7   3p1/2  1/2   1   3      -2.09496321         6331.888    -0.333
   7   3p3/2  3/2  -2   3      -2.03342161         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850840     -2312161.979    -0.990
   8   1s1/2  1/2  -1   1    -430.21850866      2312161.970     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.06300669      -209110.372    -0.998
   8   2s1/2  1/2  -1   2     -48.06305925       209110.080     0.998
                                                     -0.293     0.000

   8   2p3/2 -3/2  -2   9     -40.11769858       -35186.830    -0.998
   8   2p3/2 -1/2  -2   4     -40.11771230       -11728.296    -0.333
   8   2p1/2 -1/2   1   5     -40.75132432       -61884.191     0.332
   8   2p3/2  1/2  -2   3     -40.11772603        11729.574     0.333
   8   2p1/2  1/2   1   2     -40.75131090        61882.964    -0.332
   8   2p3/2  3/2  -2   2     -40.11773975        35186.781     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50105904       -29952.246    -1.000
   8   3s1/2  1/2  -1   3      -4.50118228        29952.373     1.000
                                                      0.127    -0.000

   8   3p3/2 -3/2  -2  14      -2.39342419        -4287.715    -1.000
   8   3p3/2 -1/2  -2   3      -2.39346407        -1427.366    -0.335
   8   3p1/2 -1/2   1   5      -2.47028467        -7569.823     0.334
   8   3p3/2  1/2  -2   3      -2.39350399         1431.129     0.332
   8   3p1/2  1/2   1   3      -2.47024456         7566.030    -0.332
   8   3p3/2  3/2  -2   3      -2.39354396         4287.744     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.173
                                      (S)            -0.174
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000012


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211463
                  INT       -0.0321211463     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000011379
                  INT       -0.0000011379     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000282
                  INT        0.0000000282     RAT   0.9999999997
 IT   2  charge   DNS       -0.0280260396
                  INT       -0.0280260396     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000019776
                  INT       -0.0000019776     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007442
                  INT       -0.0000007442     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037370
                  INT       -0.0032037370     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000253296
                  INT       -0.0000253296     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005612
                  INT        0.0000005612     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033076
                  INT        0.0133033076     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000314016
                  INT       -0.0000314016     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000385
                  INT       -0.0000000385     RAT   0.9999999989
 IT   5  charge   DNS       -0.0326983891
                  INT       -0.0326983891     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000011784
                  INT       -0.0000011784     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000013
                  INT       -0.0000000013     RAT   1.0000000384
 IT   6  charge   DNS       -0.0482349888
                  INT       -0.0482349888     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000059598
                  INT       -0.0000059598     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001916
                  INT        0.0000001916     RAT   1.0000000001
 IT   7  charge   DNS       -0.0396105293
                  INT       -0.0396105293     RAT   1.0000000000
 IT   7  spin     DNS        0.0000028587
                  INT        0.0000028587     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005550
                  INT       -0.0000005550     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179849
                  INT       -0.0221179849     RAT   1.0000000000
 IT   8  spin     DNS        0.0000467375
                  INT        0.0000467375     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000023046
                  INT       -0.0000023046     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001419
 <SCF>:     TOTDOSEF    31.3324748646  TOTDOSEFX   31.3324748646

 <CHRDNS>:  TOTNOS       9.0000001419  DQ           0.0000001419
 <CHRDNS>:  TOTDOS      31.3324748646  TOTDOSX     31.3324748646


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000014 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873705


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6245   1.5356    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0003   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28614242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.7371   0.6657   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0048  -0.0001   0.00022 -0.00000    -0.00 cor    0.01
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0049  -0.0001   0.00022 -0.00000    -0.02 v+c   -0.01
 E_band         2.21300447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    2.5586   0.7313   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0029  -0.0004   0.00008  0.00001     0.00 cor    0.04
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0029  -0.0004   0.00008  0.00001    -0.04 v+c    0.00
 E_band         2.86275287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.09
  p    2.4968   0.7718   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0021  -0.0009  -0.00023  0.00001     0.01 cor    0.09
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0021  -0.0009  -0.00023  0.00001    -0.06 v+c    0.03
 E_band         3.49914955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.5604   1.5397    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.26768264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0020  -0.0000  -0.00009  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0020  -0.0000  -0.00009  0.00000    -0.00 v+c   -0.00
 E_band         2.16561755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0034   0.0002  -0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0035   0.0002  -0.00010 -0.00000     0.01 v+c   -0.01
 E_band         2.80905288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.17
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0028   0.0017   0.00060 -0.00002    -0.02 cor   -0.17
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0029   0.0017   0.00060 -0.00002     0.09 v+c   -0.09
 E_band         3.45958612 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0001           -0.00000
 E_band         4.88608324 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679089287365     
 <SCF>:   QEL    21.898326024417887     
 <SCF>:   QEL    22.991719046140286     
 <SCF>:   QEL    24.070928593838651     
 <SCF>:   QEL    13.009001889257517     
 <SCF>:   QEL    21.932543897654337     
 <SCF>:   QEL    23.023729169047510     
 <SCF>:   QEL    24.104153323266903     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.0112D-06     B =  8.5618D-07
     rms-error for type  2:  V =  3.9522D-06     B =  1.3889D-06
     rms-error for type  3:  V =  5.3625D-07     B =  3.4133D-06
     rms-error for type  4:  V =  2.9530D-06     B =  2.7464D-06
     rms-error for type  5:  V =  1.4280D-06     B =  4.6997D-07
     rms-error for type  6:  V =  2.4081D-06     B =  1.6024D-07
     rms-error for type  7:  V =  1.7679D-06     B =  2.4224D-06
     rms-error for type  8:  V =  3.8238D-07     B =  3.9810D-06
     iter. 152     average:  V =  3.9522D-06     B =  3.9810D-06

     execution time for last iteration        11.946 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 152 ERR 0.395E-05 0.398E-05 EF  0.69874 -0.00000 D  31.332 M   0.0001  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929959      -345271.878    -0.997
   1   1s1/2  1/2  -1   1    -109.38929946       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230246       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230232        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307499        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307494        -1181.412    -0.333
   1   2p1/2 -1/2   1   6      -3.99540054        -6005.758     0.333
   1   2p3/2  1/2  -2   5      -3.96307488         1181.401     0.333
   1   2p1/2  1/2   1   2      -3.99540060         6005.768    -0.333
   1   2p3/2  3/2  -2   2      -3.96307483         3544.220     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    -355.62506812     -1761355.323    -0.992
   2   1s1/2  1/2  -1   1    -355.62506810      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584046      -154129.718    -0.999
   2   2s1/2  1/2  -1   2     -38.13583933       154129.724     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867211       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867181        -8615.482    -0.333
   2   2p1/2 -1/2   1   5     -31.69167096       -45067.966     0.332
   2   2p3/2  1/2  -2   2     -31.26867151         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69167126        45067.996    -0.332
   2   2p3/2  3/2  -2   1     -31.26867120        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37275050       -21224.903    -1.000
   2   3s1/2  1/2  -1   2      -3.37274725        21224.902     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64060478        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060372         -989.129    -0.333
   2   3p1/2 -1/2   1   5      -1.68871649        -5188.521     0.333
   2   3p3/2  1/2  -2   2      -1.64060267          989.019     0.333
   2   3p1/2  1/2   1   2      -1.68871755         5188.631    -0.333
   2   3p3/2  3/2  -2   2      -1.64060161         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353302     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353298      2023733.332     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893367      -180157.925    -0.998
   3   2s1/2  1/2  -1   2     -42.98892463       180157.975     0.998
                                                      0.050    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299156       -30276.088    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298919       -10092.146    -0.333
   3   2p1/2 -1/2   1   5     -36.11327893       -53013.356     0.332
   3   2p3/2  1/2  -2   7     -35.59298682        10091.915     0.333
   3   2p1/2  1/2   1   2     -36.11328126        53013.578    -0.332
   3   2p3/2  3/2  -2   2     -35.59298445        30276.096     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93548133       -25390.285    -1.000
   3   3s1/2  1/2  -1   3      -3.93545785        25390.269     1.000
                                                     -0.016     0.000

   3   3p3/2 -3/2  -2  14      -2.01778408        -3599.781    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777643        -1200.305    -0.333
   3   3p1/2 -1/2   1   5      -2.07920961        -6322.676     0.333
   3   3p3/2  1/2  -2   3      -2.01776878         1199.549     0.334
   3   3p1/2  1/2   1   3      -2.07921729         6323.435    -0.333
   3   3p3/2  3/2  -2   3      -2.01776113         3599.778     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000007

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20576997     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20576981      2312159.718     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05105458      -209109.115    -0.998
   4   2s1/2  1/2  -1   2     -48.05103169       209109.243     0.998
                                                      0.127    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568586       -35186.534    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567988       -11729.127    -0.333
   4   2p1/2 -1/2   1   5     -40.73926695       -61882.851     0.332
   4   2p3/2  1/2  -2   2     -40.10567390        11728.570     0.333
   4   2p1/2  1/2   1   2     -40.73927280        61883.386    -0.332
   4   2p3/2  3/2  -2   2     -40.10566792        35186.555     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49052885       -29940.853    -1.000
   4   3s1/2  1/2  -1   3      -4.49047509        29940.798     1.000
                                                     -0.055     0.000

   4   3p3/2 -3/2  -2  14      -2.38347498        -4284.677    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345756        -1429.046    -0.333
   4   3p1/2 -1/2   1   5      -2.46015389        -7561.935     0.332
   4   3p3/2  1/2  -2   3      -2.38344014         1427.403     0.334
   4   3p1/2  1/2   1   3      -2.46017139         7563.590    -0.334
   4   3p3/2  3/2  -2   3      -2.38342273         4284.665     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873420      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873427       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666510       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666516        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758254        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758256        -1182.258    -0.333
   5   2p1/2 -1/2   1   6      -4.00993335        -6010.058     0.333
   5   2p3/2  1/2  -2   2      -3.97758258         1182.262     0.333
   5   2p1/2  1/2   1   2      -4.00993333         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758260         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568530     -1761353.916    -0.992
   6   1s1/2  1/2  -1   1    -355.64568523      1761353.917     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818785      -154128.834    -0.999
   6   2s1/2  1/2  -1   1     -38.15818773       154128.834     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29083856       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083851        -8615.316    -0.333
   6   2p1/2 -1/2   1   6     -31.71382881       -45067.163     0.332
   6   2p3/2  1/2  -2   8     -31.29083847         8615.312     0.333
   6   2p1/2  1/2   1   2     -31.71382885        45067.167    -0.332
   6   2p3/2  3/2  -2   1     -31.29083843        25845.943     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989186       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989142        21253.740     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624908        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624892         -991.299    -0.333
   6   3p1/2 -1/2   1   5      -1.70449813        -5199.902     0.333
   6   3p3/2  1/2  -2   2      -1.65624876          991.282     0.333
   6   3p1/2  1/2   1   2      -1.70449829         5199.918    -0.333
   6   3p3/2  3/2  -2   2      -1.65624859         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314923     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314919      2023733.558     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904803      -180158.060    -0.998
   7   2s1/2  1/2  -1   2     -43.00905228       180158.036     0.998
                                                     -0.024     0.000

   7   2p3/2 -3/2  -2   9     -35.61304367       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304478       -10091.940    -0.333
   7   2p1/2 -1/2   1   5     -36.13333551       -53013.316     0.332
   7   2p3/2  1/2  -2   6     -35.61304589        10092.048     0.333
   7   2p1/2  1/2   1   2     -36.13333442        53013.212    -0.332
   7   2p3/2  3/2  -2   2     -35.61304699        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95214924       -25412.104    -1.000
   7   3s1/2  1/2  -1   3      -3.95216019        25412.112     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341009        -3605.093    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341364        -1201.523    -0.333
   7   3p1/2 -1/2   1   5      -2.09496708        -6332.270     0.333
   7   3p3/2  1/2  -2   3      -2.03341720         1201.874     0.333
   7   3p1/2  1/2   1   3      -2.09496352         6331.917    -0.333
   7   3p3/2  3/2  -2   3      -2.03342076         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850827     -2312161.978    -0.990
   8   1s1/2  1/2  -1   1    -430.21850849      2312161.971     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.06301081      -209110.349    -0.998
   8   2s1/2  1/2  -1   2     -48.06305503       209110.103     0.998
                                                     -0.246     0.000

   8   2p3/2 -3/2  -2   9     -40.11770179       -35186.826    -0.998
   8   2p3/2 -1/2  -2   4     -40.11771333       -11728.398    -0.333
   8   2p1/2 -1/2   1   5     -40.75132320       -61884.094     0.332
   8   2p3/2  1/2  -2   3     -40.11772488        11729.473     0.333
   8   2p1/2  1/2   1   2     -40.75131191        61883.061    -0.332
   8   2p3/2  3/2  -2   2     -40.11773643        35186.784     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50106881       -29952.255    -1.000
   8   3s1/2  1/2  -1   3      -4.50117251        29952.362     1.000
                                                      0.107    -0.000

   8   3p3/2 -3/2  -2  14      -2.39343369        -4287.717    -1.000
   8   3p3/2 -1/2  -2   3      -2.39346725        -1427.663    -0.334
   8   3p1/2 -1/2   1   5      -2.47028148        -7569.523     0.334
   8   3p3/2  1/2  -2   3      -2.39350085         1430.830     0.332
   8   3p1/2  1/2   1   3      -2.47024774         7566.332    -0.332
   8   3p3/2  3/2  -2   3      -2.39353447         4287.741     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.146
                                      (S)            -0.146
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000010


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211473
                  INT       -0.0321211473     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009633
                  INT       -0.0000009633     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000238
                  INT        0.0000000238     RAT   0.9999999970
 IT   2  charge   DNS       -0.0280260304
                  INT       -0.0280260304     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000016481
                  INT       -0.0000016481     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006270
                  INT       -0.0000006270     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037353
                  INT       -0.0032037353     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000214337
                  INT       -0.0000214337     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004779
                  INT        0.0000004779     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033065
                  INT        0.0133033065     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000264764
                  INT       -0.0000264764     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000296
                  INT       -0.0000000296     RAT   1.0000000021
 IT   5  charge   DNS       -0.0326983894
                  INT       -0.0326983894     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000009947
                  INT       -0.0000009947     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000014
                  INT       -0.0000000014     RAT   1.0000000243
 IT   6  charge   DNS       -0.0482349883
                  INT       -0.0482349883     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000050385
                  INT       -0.0000050385     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001622
                  INT        0.0000001622     RAT   0.9999999998
 IT   7  charge   DNS       -0.0396105329
                  INT       -0.0396105329     RAT   1.0000000000
 IT   7  spin     DNS        0.0000024298
                  INT        0.0000024298     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004691
                  INT       -0.0000004691     RAT   1.0000000000
 IT   8  charge   DNS       -0.0221179885
                  INT       -0.0221179885     RAT   1.0000000000
 IT   8  spin     DNS        0.0000393468
                  INT        0.0000393468     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000019404
                  INT       -0.0000019404     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003057
 <SCF>:     TOTDOSEF    31.3324735659  TOTDOSEFX   31.3324735659

 <CHRDNS>:  TOTNOS       9.0000003057  DQ           0.0000003057
 <CHRDNS>:  TOTDOS      31.3324735659  TOTDOSX     31.3324735659


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000031 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873704


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.6245   1.5356    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0003   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28614239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7371   0.6657   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0040  -0.0001   0.00018 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0041  -0.0001   0.00018 -0.00000    -0.01 v+c   -0.01
 E_band         2.21300443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    2.5586   0.7313   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0024  -0.0003   0.00007  0.00001     0.00 cor    0.03
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0025  -0.0004   0.00007  0.00000    -0.03 v+c    0.00
 E_band         2.86275283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.08
  p    2.4968   0.7718   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0018  -0.0007  -0.00020  0.00001     0.01 cor    0.08
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0018  -0.0008  -0.00020  0.00001    -0.05 v+c    0.02
 E_band         3.49914948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.5604   1.5397    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.26768261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.2118   0.7197    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0017  -0.0000  -0.00007  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0017  -0.0000  -0.00007  0.00000    -0.00 v+c   -0.00
 E_band         2.16561752 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.1073   0.7788    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0029   0.0002  -0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0029   0.0001  -0.00008 -0.00000     0.01 v+c   -0.01
 E_band         2.80905282 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.15
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0024   0.0014   0.00051 -0.00002    -0.01 cor   -0.15
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0025   0.0015   0.00051 -0.00002     0.07 v+c   -0.07
 E_band         3.45958613 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0001           -0.00000
 E_band         4.88608317 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679108904205     
 <SCF>:   QEL    21.898326026017184     
 <SCF>:   QEL    22.991719031254245     
 <SCF>:   QEL    24.070928521059233     
 <SCF>:   QEL    13.009001883962913     
 <SCF>:   QEL    21.932543912832099     
 <SCF>:   QEL    23.023729116109141     
 <SCF>:   QEL    24.104153426543629     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  6.3336D-07     B =  8.6251D-07
     rms-error for type  2:  V =  3.3944D-06     B =  9.9959D-07
     rms-error for type  3:  V =  3.9945D-07     B =  3.2999D-06
     rms-error for type  4:  V =  2.1226D-06     B =  2.1527D-06
     rms-error for type  5:  V =  1.3070D-06     B =  4.3249D-07
     rms-error for type  6:  V =  2.1000D-06     B =  3.7118D-07
     rms-error for type  7:  V =  9.9020D-07     B =  2.2911D-06
     rms-error for type  8:  V =  1.5037D-06     B =  3.3439D-06
     iter. 153     average:  V =  3.3944D-06     B =  3.3439D-06

     execution time for last iteration        11.957 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 153 ERR 0.339E-05 0.334E-05 EF  0.69874 -0.00000 D  31.332 M   0.0001  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033533     2     2    core     -
          V      3  23   2  s  1/2     -42.988929     2     4    core     -
          V      3  23   2  p  1/2     -36.113280
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645685     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713829
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117719     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929970      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929962       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230245       -23338.528    -1.000
   1   2s1/2  1/2  -1   2      -6.75230237        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307498        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307495        -1181.409    -0.333
   1   2p1/2 -1/2   1   6      -3.99540058        -6005.760     0.333
   1   2p3/2  1/2  -2   6      -3.96307492         1181.404     0.333
   1   2p1/2  1/2   1   2      -3.99540061         6005.766    -0.333
   1   2p3/2  3/2  -2   1      -3.96307489         3544.220     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    -355.62506800     -1761355.323    -0.992
   2   1s1/2  1/2  -1   1    -355.62506799      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584014      -154129.719    -0.999
   2   2s1/2  1/2  -1   2     -38.13583947       154129.723     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867183       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867165        -8615.475    -0.333
   2   2p1/2 -1/2   1   5     -31.69167093       -45067.972     0.332
   2   2p3/2  1/2  -2   2     -31.26867147         8615.457     0.333
   2   2p1/2  1/2   1   2     -31.69167110        45067.990    -0.332
   2   2p3/2  3/2  -2   1     -31.26867129        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274980       -21224.903    -1.000
   2   3s1/2  1/2  -1   2      -3.37274789        21224.902     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64060411        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060348         -989.107    -0.333
   2   3p1/2 -1/2   1   5      -1.68871669        -5188.544     0.333
   2   3p3/2  1/2  -2   2      -1.64060286          989.042     0.333
   2   3p1/2  1/2   1   2      -1.68871731         5188.609    -0.333
   2   3p3/2  3/2  -2   2      -1.64060224         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353326     -2023733.331    -0.991
   3   1s1/2  1/2  -1   1    -392.03353323      2023733.332     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893230      -180157.934    -0.998
   3   2s1/2  1/2  -1   2     -42.98892633       180157.967     0.998
                                                      0.033    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299053       -30276.089    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298896       -10092.107    -0.333
   3   2p1/2 -1/2   1   5     -36.11327950       -53013.393     0.332
   3   2p3/2  1/2  -2   2     -35.59298740        10091.954     0.333
   3   2p1/2  1/2   1   2     -36.11328104        53013.541    -0.332
   3   2p3/2  3/2  -2   2     -35.59298583        30276.095     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547737       -25390.282    -1.000
   3   3s1/2  1/2  -1   3      -3.93546186        25390.272     1.000
                                                     -0.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01778021        -3599.781    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777515        -1200.176    -0.333
   3   3p1/2 -1/2   1   5      -2.07921094        -6322.805     0.333
   3   3p3/2  1/2  -2   3      -2.01777010         1199.677     0.333
   3   3p1/2  1/2   1   3      -2.07921601         6323.306    -0.333
   3   3p3/2  3/2  -2   3      -2.01776505         3599.778     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          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    -430.20577016     -2312159.714    -0.990
   4   1s1/2  1/2  -1   1    -430.20577006      2312159.717     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05105010      -209109.142    -0.998
   4   2s1/2  1/2  -1   2     -48.05103654       209109.217     0.998
                                                      0.075    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568240       -35186.538    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567886       -11729.013    -0.333
   4   2p1/2 -1/2   1   5     -40.73926834       -61882.960     0.332
   4   2p3/2  1/2  -2   7     -40.10567531        11728.683     0.333
   4   2p1/2  1/2   1   2     -40.73927181        61883.277    -0.332
   4   2p3/2  3/2  -2   2     -40.10567177        35186.551     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49051792       -29940.842    -1.000
   4   3s1/2  1/2  -1   3      -4.49048607        29940.809     1.000
                                                     -0.033     0.000

   4   3p3/2 -3/2  -2  14      -2.38346436        -4284.675    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345404        -1428.710    -0.333
   4   3p1/2 -1/2   1   5      -2.46015747        -7562.273     0.333
   4   3p3/2  1/2  -2   3      -2.38344372         1427.737     0.334
   4   3p1/2  1/2   1   3      -2.46016784         7563.253    -0.333
   4   3p3/2  3/2  -2   3      -2.38343340         4284.667     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  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873435      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873439       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666518       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666522        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758261        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758263        -1182.259    -0.333
   5   2p1/2 -1/2   1   6      -4.00993341        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758264         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993340         6010.054    -0.333
   5   2p3/2  3/2  -2   1      -3.97758265         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568499     -1761353.916    -0.992
   6   1s1/2  1/2  -1   1    -355.64568494      1761353.916     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818768      -154128.834    -0.999
   6   2s1/2  1/2  -1   1     -38.15818765       154128.834     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083838       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083836        -8615.315    -0.333
   6   2p1/2 -1/2   1   6     -31.71382868       -45067.164     0.332
   6   2p3/2  1/2  -2   2     -31.29083835         8615.313     0.333
   6   2p1/2  1/2   1   2     -31.71382870        45067.166    -0.332
   6   2p3/2  3/2  -2   1     -31.29083833        25845.943     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989170       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989156        21253.740     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624892        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624886         -991.293    -0.333
   6   3p1/2 -1/2   1   5      -1.70449818        -5199.907     0.333
   6   3p3/2  1/2  -2   6      -1.65624880          991.287     0.333
   6   3p1/2  1/2   1   2      -1.70449824         5199.913    -0.333
   6   3p3/2  3/2  -2   2      -1.65624874         2973.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314914     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314911      2023733.558     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904881      -180158.056    -0.998
   7   2s1/2  1/2  -1   2     -43.00905158       180158.040     0.998
                                                     -0.015     0.000

   7   2p3/2 -3/2  -2   9     -35.61304429       -30275.984    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304501       -10091.959    -0.333
   7   2p1/2 -1/2   1   5     -36.13333535       -53013.298     0.332
   7   2p3/2  1/2  -2   6     -35.61304573        10092.029     0.333
   7   2p1/2  1/2   1   2     -36.13333465        53013.230    -0.332
   7   2p3/2  3/2  -2   2     -35.61304645        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215117       -25412.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95215831        25412.110     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341196        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341428        -1201.584    -0.333
   7   3p1/2 -1/2   1   5      -2.09496648        -6332.209     0.333
   7   3p3/2  1/2  -2   3      -2.03341660         1201.813     0.333
   7   3p1/2  1/2   1   2      -2.09496416         6331.979    -0.333
   7   3p3/2  3/2  -2   3      -2.03341892         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.010
                                      (S)            -0.010
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850860     -2312161.977    -0.990
   8   1s1/2  1/2  -1   1    -430.21850873      2312161.972     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.06302000      -209110.299    -0.998
   8   2s1/2  1/2  -1   2     -48.06304613       209110.154     0.998
                                                     -0.145     0.000

   8   2p3/2 -3/2  -2   9     -40.11770904       -35186.818    -0.998
   8   2p3/2 -1/2  -2   3     -40.11771586       -11728.617    -0.333
   8   2p1/2 -1/2   1   5     -40.75132105       -61883.883     0.332
   8   2p3/2  1/2  -2   2     -40.11772268        11729.253     0.333
   8   2p1/2  1/2   1   2     -40.75131438        61883.272    -0.332
   8   2p3/2  3/2  -2   2     -40.11772951        35186.793     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50109003       -29952.277    -1.000
   8   3s1/2  1/2  -1   3      -4.50115132        29952.341     1.000
                                                      0.063    -0.000

   8   3p3/2 -3/2  -2  14      -2.39345432        -4287.722    -1.000
   8   3p3/2 -1/2  -2   3      -2.39347416        -1428.308    -0.334
   8   3p1/2 -1/2   1   5      -2.47027458        -7568.873     0.334
   8   3p3/2  1/2  -2   3      -2.39349402         1430.180     0.333
   8   3p1/2  1/2   1   3      -2.47025464         7566.987    -0.332
   8   3p3/2  3/2  -2   3      -2.39351388         4287.736     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.086
                                      (S)            -0.087
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000006


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211470
                  INT       -0.0321211470     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005796
                  INT       -0.0000005796     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000142
                  INT        0.0000000142     RAT   1.0000000003
 IT   2  charge   DNS       -0.0280260233
                  INT       -0.0280260233     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000008880
                  INT       -0.0000008880     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003756
                  INT       -0.0000003756     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037354
                  INT       -0.0032037354     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000130764
                  INT       -0.0000130764     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003021
                  INT        0.0000003021     RAT   0.9999999999
 IT   4  charge   DNS        0.0133033095
                  INT        0.0133033095     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000158166
                  INT       -0.0000158166     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000102
                  INT       -0.0000000102     RAT   1.0000000096
 IT   5  charge   DNS       -0.0326983890
                  INT       -0.0326983890     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005956
                  INT       -0.0000005956     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000016
                  INT       -0.0000000016     RAT   1.0000000209
 IT   6  charge   DNS       -0.0482349853
                  INT       -0.0482349853     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000030461
                  INT       -0.0000030461     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001013
                  INT        0.0000001013     RAT   0.9999999998
 IT   7  charge   DNS       -0.0396105338
                  INT       -0.0396105338     RAT   1.0000000000
 IT   7  spin     DNS        0.0000015610
                  INT        0.0000015610     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002835
                  INT       -0.0000002835     RAT   1.0000000001
 IT   8  charge   DNS       -0.0221179911
                  INT       -0.0221179911     RAT   1.0000000000
 IT   8  spin     DNS        0.0000233891
                  INT        0.0000233891     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000011496
                  INT       -0.0000011496     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002859
 <SCF>:     TOTDOSEF    31.3324746915  TOTDOSEFX   31.3324746915

 <CHRDNS>:  TOTNOS       9.0000002859  DQ           0.0000002859
 <CHRDNS>:  TOTDOS      31.3324746915  TOTDOSX     31.3324746915


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000029 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873703


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.5437   0.3248    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28614237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7371   0.6657   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0024  -0.0000   0.00011 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0025  -0.0000   0.00011 -0.00000    -0.01 v+c   -0.01
 E_band         2.21300441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0014  -0.0002   0.00004  0.00000     0.00 cor    0.02
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0014  -0.0002   0.00004  0.00000    -0.02 v+c    0.00
 E_band         2.86275278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.04
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0010  -0.0004  -0.00012  0.00000     0.00 cor    0.04
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0010  -0.0005  -0.00012  0.00000    -0.03 v+c    0.01
 E_band         3.49914939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.5604   1.5397    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000  0.00000     0.01 v+c    0.01
 E_band         1.26768260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0010  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0010  -0.0000  -0.00004  0.00000    -0.00 v+c   -0.00
 E_band         2.16561752 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0017   0.0001  -0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0018   0.0001  -0.00005 -0.00000     0.01 v+c   -0.00
 E_band         2.80905278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.09
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0015   0.0009   0.00030 -0.00001    -0.01 cor   -0.09
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0015   0.0009   0.00030 -0.00001     0.04 v+c   -0.04
 E_band         3.45958615 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0001           -0.00000
 E_band         4.88608312 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679087187361     
 <SCF>:   QEL    21.898326069288405     
 <SCF>:   QEL    22.991719004545050     
 <SCF>:   QEL    24.070928400837516     
 <SCF>:   QEL    13.009001932514950     
 <SCF>:   QEL    21.932543987148605     
 <SCF>:   QEL    23.023729091182478     
 <SCF>:   QEL    24.104153490969257     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  5.2026D-07     B =  8.4781D-07
     rms-error for type  2:  V =  1.7669D-06     B =  8.4747D-07
     rms-error for type  3:  V =  2.7266D-07     B =  3.4634D-06
     rms-error for type  4:  V =  8.7668D-07     B =  1.0831D-06
     rms-error for type  5:  V =  9.5903D-07     B =  4.6216D-07
     rms-error for type  6:  V =  1.2382D-06     B =  6.9198D-07
     rms-error for type  7:  V =  3.7200D-07     B =  2.0540D-06
     rms-error for type  8:  V =  1.7635D-06     B =  1.9960D-06
     iter. 154     average:  V =  1.7669D-06     B =  3.4634D-06

     execution time for last iteration        11.945 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 154 ERR 0.177E-05 0.346E-05 EF  0.69874 -0.00000 D  31.332 M   0.0001  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592988     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079213
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929978      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929972       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230245       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230238        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307498        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307495        -1181.409    -0.333
   1   2p1/2 -1/2   1   6      -3.99540059        -6005.761     0.333
   1   2p3/2  1/2  -2   6      -3.96307493         1181.404     0.333
   1   2p1/2  1/2   1   2      -3.99540061         6005.765    -0.333
   1   2p3/2  3/2  -2   1      -3.96307490         3544.220     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    -355.62506807     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506807      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584004      -154129.720    -0.999
   2   2s1/2  1/2  -1   2     -38.13583949       154129.723     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867175       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867160        -8615.474    -0.333
   2   2p1/2 -1/2   1   5     -31.69167092       -45067.974     0.332
   2   2p3/2  1/2  -2   2     -31.26867146         8615.459     0.333
   2   2p1/2  1/2   1   2     -31.69167106        45067.988    -0.332
   2   2p3/2  3/2  -2   1     -31.26867131        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274960       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274804        21224.902     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64060392        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060341         -989.100    -0.333
   2   3p1/2 -1/2   1   5      -1.68871673        -5188.550     0.333
   2   3p3/2  1/2  -2   2      -1.64060290          989.048     0.333
   2   3p1/2  1/2   1   2      -1.68871724         5188.603    -0.333
   2   3p3/2  3/2  -2   2      -1.64060240         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353372     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353371      2023733.332     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893202      -180157.937    -0.998
   3   2s1/2  1/2  -1   2     -42.98892703       180157.965     0.998
                                                      0.028    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299039       -30276.090    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298908       -10092.095    -0.333
   3   2p1/2 -1/2   1   5     -36.11327987       -53013.406     0.332
   3   2p3/2  1/2  -2   6     -35.59298777        10091.967     0.333
   3   2p1/2  1/2   1   2     -36.11328116        53013.529    -0.332
   3   2p3/2  3/2  -2   2     -35.59298646        30276.094     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547613       -25390.282    -1.000
   3   3s1/2  1/2  -1   3      -3.93546316        25390.273     1.000
                                                     -0.009     0.000

   3   3p3/2 -3/2  -2  14      -2.01777899        -3599.781    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777477        -1200.135    -0.333
   3   3p1/2 -1/2   1   5      -2.07921138        -6322.846     0.333
   3   3p3/2  1/2  -2   3      -2.01777054         1199.718     0.333
   3   3p1/2  1/2   1   3      -2.07921562         6323.265    -0.333
   3   3p3/2  3/2  -2   3      -2.01776631         3599.778     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    -430.20577049     -2312159.715    -0.990
   4   1s1/2  1/2  -1   1    -430.20577041      2312159.717     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104900      -209109.149    -0.998
   4   2s1/2  1/2  -1   2     -48.05103805       209109.210     0.998
                                                      0.061    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568160       -35186.540    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567873       -11728.982    -0.333
   4   2p1/2 -1/2   1   5     -40.73926890       -61882.991     0.332
   4   2p3/2  1/2  -2   3     -40.10567587        11728.715     0.333
   4   2p1/2  1/2   1   2     -40.73927170        61883.247    -0.332
   4   2p3/2  3/2  -2   2     -40.10567301        35186.550     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49051488       -29940.839    -1.000
   4   3s1/2  1/2  -1   3      -4.49048916        29940.813     1.000
                                                     -0.026     0.000

   4   3p3/2 -3/2  -2  14      -2.38346140        -4284.674    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345306        -1428.617    -0.333
   4   3p1/2 -1/2   1   5      -2.46015849        -7562.368     0.333
   4   3p3/2  1/2  -2   3      -2.38344473         1427.831     0.333
   4   3p1/2  1/2   1   3      -2.46016686         7563.159    -0.333
   4   3p3/2  3/2  -2   3      -2.38343640         4284.668     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.036
                                      (S)             0.036
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873443      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873446       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666522       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666526        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758265        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758266        -1182.259    -0.333
   5   2p1/2 -1/2   1   6      -4.00993345        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758268         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993344         6010.055    -0.333
   5   2p3/2  3/2  -2   1      -3.97758269         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568445     -1761353.916    -0.992
   6   1s1/2  1/2  -1   1    -355.64568441      1761353.916     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818747      -154128.834    -0.999
   6   2s1/2  1/2  -1   1     -38.15818747       154128.833     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083813       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083812        -8615.314    -0.333
   6   2p1/2 -1/2   1   6     -31.71382845       -45067.165     0.332
   6   2p3/2  1/2  -2   2     -31.29083812         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71382845        45067.165    -0.332
   6   2p3/2  3/2  -2   1     -31.29083811        25845.943     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989164       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989160        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624886        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624884         -991.291    -0.333
   6   3p1/2 -1/2   1   5      -1.70449819        -5199.909     0.333
   6   3p3/2  1/2  -2   7      -1.65624882          991.289     0.333
   6   3p1/2  1/2   1   2      -1.70449821         5199.911    -0.333
   6   3p3/2  3/2  -2   2      -1.65624879         2973.870     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314880     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314877      2023733.558     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904894      -180158.054    -0.998
   7   2s1/2  1/2  -1   2     -43.00905130       180158.041     0.998
                                                     -0.013     0.000

   7   2p3/2 -3/2  -2   9     -35.61304434       -30275.984    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304496       -10091.964    -0.333
   7   2p1/2 -1/2   1   5     -36.13333519       -53013.292     0.332
   7   2p3/2  1/2  -2   7     -35.61304557        10092.024     0.333
   7   2p1/2  1/2   1   2     -36.13333459        53013.235    -0.332
   7   2p3/2  3/2  -2   2     -35.61304618        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215172       -25412.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95215779        25412.110     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341249        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341447        -1201.601    -0.333
   7   3p1/2 -1/2   1   5      -2.09496632        -6332.192     0.333
   7   3p3/2  1/2  -2   2      -2.03341644         1201.795     0.333
   7   3p1/2  1/2   1   2      -2.09496434         6331.996    -0.333
   7   3p3/2  3/2  -2   2      -2.03341841         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.009
                                      (S)            -0.009
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850927     -2312161.977    -0.990
   8   1s1/2  1/2  -1   1    -430.21850937      2312161.973     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06302293      -209110.285    -0.998
   8   2s1/2  1/2  -1   2     -48.06304384       209110.169     0.998
                                                     -0.116     0.000

   8   2p3/2 -3/2  -2   9     -40.11771144       -35186.815    -0.998
   8   2p3/2 -1/2  -2   3     -40.11771690       -11728.681    -0.333
   8   2p1/2 -1/2   1   5     -40.75132075       -61883.822     0.332
   8   2p3/2  1/2  -2   2     -40.11772236        11729.189     0.333
   8   2p1/2  1/2   1   2     -40.75131541        61883.334    -0.332
   8   2p3/2  3/2  -2   2     -40.11772782        35186.796     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50109618       -29952.284    -1.000
   8   3s1/2  1/2  -1   3      -4.50114522        29952.334     1.000
                                                      0.051    -0.000

   8   3p3/2 -3/2  -2  14      -2.39346028        -4287.724    -1.000
   8   3p3/2 -1/2  -2   3      -2.39347617        -1428.495    -0.334
   8   3p1/2 -1/2   1   5      -2.47027261        -7568.685     0.334
   8   3p3/2  1/2  -2   3      -2.39349206         1429.993     0.333
   8   3p1/2  1/2   1   3      -2.47025665         7567.176    -0.332
   8   3p3/2  3/2  -2   3      -2.39350795         4287.735     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.069
                                      (S)            -0.069
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000005


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211459
                  INT       -0.0321211459     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004674
                  INT       -0.0000004674     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000114
                  INT        0.0000000114     RAT   0.9999999984
 IT   2  charge   DNS       -0.0280260187
                  INT       -0.0280260187     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006775
                  INT       -0.0000006775     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003022
                  INT       -0.0000003022     RAT   0.9999999999
 IT   3  charge   DNS       -0.0032037332
                  INT       -0.0032037332     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000106177
                  INT       -0.0000106177     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002492
                  INT        0.0000002492     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033142
                  INT        0.0133033142     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000127548
                  INT       -0.0000127548     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000064
                  INT       -0.0000000064     RAT   0.9999999945
 IT   5  charge   DNS       -0.0326983885
                  INT       -0.0326983885     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004793
                  INT       -0.0000004793     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   1.0000000201
 IT   6  charge   DNS       -0.0482349809
                  INT       -0.0482349809     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000024597
                  INT       -0.0000024597     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000836
                  INT        0.0000000836     RAT   0.9999999994
 IT   7  charge   DNS       -0.0396105315
                  INT       -0.0396105315     RAT   1.0000000000
 IT   7  spin     DNS        0.0000013268
                  INT        0.0000013268     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002308
                  INT       -0.0000002308     RAT   0.9999999999
 IT   8  charge   DNS       -0.0221179955
                  INT       -0.0221179955     RAT   1.0000000000
 IT   8  spin     DNS        0.0000187902
                  INT        0.0000187902     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000009220
                  INT       -0.0000009220     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002213
 <SCF>:     TOTDOSEF    31.3324760411  TOTDOSEFX   31.3324760411

 <CHRDNS>:  TOTNOS       9.0000002213  DQ           0.0000002213
 <CHRDNS>:  TOTDOS      31.3324760411  TOTDOSX     31.3324760411


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000022 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873702


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.5437   0.3248    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0001   0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28614234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7371   0.6657   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0019  -0.0000   0.00009 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0020  -0.0000   0.00009 -0.00000    -0.01 v+c   -0.00
 E_band         2.21300443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0011  -0.0002   0.00003  0.00000     0.00 cor    0.02
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0011  -0.0002   0.00003  0.00000    -0.02 v+c    0.00
 E_band         2.86275277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.04
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0008  -0.0004  -0.00009  0.00000     0.00 cor    0.04
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0008  -0.0004  -0.00009  0.00000    -0.03 v+c    0.01
 E_band         3.49914935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.26768260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0008  -0.0000  -0.00003  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0009  -0.0000  -0.00004  0.00000    -0.00 v+c   -0.00
 E_band         2.16561757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0014   0.0001  -0.00004 -0.00000    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0015   0.0001  -0.00004 -0.00000     0.00 v+c   -0.00
 E_band         2.80905279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0012   0.0007   0.00024 -0.00001    -0.01 cor   -0.07
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0012   0.0007   0.00024 -0.00001     0.03 v+c   -0.03
 E_band         3.45958599 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608309 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679044980986     
 <SCF>:   QEL    21.898326168700638     
 <SCF>:   QEL    22.991719024344853     
 <SCF>:   QEL    24.070928362184972     
 <SCF>:   QEL    13.009002010363556     
 <SCF>:   QEL    21.932544123033249     
 <SCF>:   QEL    23.023729133673768     
 <SCF>:   QEL    24.104153232026697     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.5960D-07     B =  7.6544D-07
     rms-error for type  2:  V =  2.6353D-07     B =  6.8896D-07
     rms-error for type  3:  V =  2.4557D-07     B =  3.2913D-06
     rms-error for type  4:  V =  3.6995D-07     B =  9.0024D-07
     rms-error for type  5:  V =  3.9137D-07     B =  3.8497D-07
     rms-error for type  6:  V =  7.2016D-07     B =  7.7546D-07
     rms-error for type  7:  V =  2.9803D-07     B =  1.9360D-06
     rms-error for type  8:  V =  1.8863D-06     B =  1.4975D-06
     iter. 155     average:  V =  1.8863D-06     B =  3.2913D-06

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 155 ERR 0.189E-05 0.329E-05 EF  0.69874 -0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009934
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929993      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929989       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230248       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230244        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307500        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307499        -1181.408    -0.333
   1   2p1/2 -1/2   1   6      -3.99540063        -6005.762     0.333
   1   2p3/2  1/2  -2   2      -3.96307497         1181.405     0.333
   1   2p1/2  1/2   1   2      -3.99540065         6005.764    -0.333
   1   2p3/2  3/2  -2   1      -3.96307496         3544.220     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    -355.62506806     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506806      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13583994      -154129.720    -0.999
   2   2s1/2  1/2  -1   2     -38.13583959       154129.722     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867167       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867158        -8615.471    -0.333
   2   2p1/2 -1/2   1   5     -31.69167095       -45067.976     0.332
   2   2p3/2  1/2  -2   2     -31.26867149         8615.462     0.333
   2   2p1/2  1/2   1   2     -31.69167103        45067.985    -0.332
   2   2p3/2  3/2  -2   1     -31.26867140        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274931       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274832        21224.902     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64060364        -2967.222    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060332         -989.091    -0.333
   2   3p1/2 -1/2   1   5      -1.68871682        -5188.559     0.333
   2   3p3/2  1/2  -2   2      -1.64060299          989.057     0.333
   2   3p1/2  1/2   1   2      -1.68871714         5188.593    -0.333
   2   3p3/2  3/2  -2   2      -1.64060267         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353386     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353386      2023733.332     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893143      -180157.941    -0.998
   3   2s1/2  1/2  -1   2     -42.98892786       180157.961     0.998
                                                      0.020    -0.000

   3   2p3/2 -3/2  -2   9     -35.59298995       -30276.090    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298902       -10092.076    -0.333
   3   2p1/2 -1/2   1   5     -36.11328018       -53013.423     0.332
   3   2p3/2  1/2  -2   6     -35.59298808        10091.985     0.333
   3   2p1/2  1/2   1   2     -36.11328110        53013.511    -0.332
   3   2p3/2  3/2  -2   2     -35.59298714        30276.094     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547430       -25390.281    -1.000
   3   3s1/2  1/2  -1   3      -3.93546503        25390.274     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.01777720        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777418        -1200.076    -0.333
   3   3p1/2 -1/2   1   5      -2.07921200        -6322.906     0.333
   3   3p3/2  1/2  -2   3      -2.01777116         1199.777     0.333
   3   3p1/2  1/2   1   3      -2.07921503         6323.205    -0.333
   3   3p3/2  3/2  -2   3      -2.01776814         3599.779     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577060     -2312159.715    -0.990
   4   1s1/2  1/2  -1   1    -430.20577055      2312159.716     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104708      -209109.161    -0.998
   4   2s1/2  1/2  -1   2     -48.05104026       209109.199     0.998
                                                      0.038    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568013       -35186.542    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567835       -11728.931    -0.333
   4   2p1/2 -1/2   1   5     -40.73926958       -61883.039     0.332
   4   2p3/2  1/2  -2   6     -40.10567657        11728.765     0.333
   4   2p1/2  1/2   1   2     -40.73927132        61883.199    -0.332
   4   2p3/2  3/2  -2   2     -40.10567479        35186.548     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49051004       -29940.834    -1.000
   4   3s1/2  1/2  -1   3      -4.49049404        29940.818     1.000
                                                     -0.017     0.000

   4   3p3/2 -3/2  -2  14      -2.38345669        -4284.673    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345151        -1428.468    -0.333
   4   3p1/2 -1/2   1   5      -2.46016009        -7562.517     0.333
   4   3p3/2  1/2  -2   3      -2.38344633         1427.979     0.333
   4   3p1/2  1/2   1   3      -2.46016530         7563.010    -0.333
   4   3p3/2  3/2  -2   3      -2.38344115         4284.669     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873459      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873462       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666529       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666532        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758272        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758273        -1182.259    -0.333
   5   2p1/2 -1/2   1   6      -4.00993351        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758273         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993350         6010.055    -0.333
   5   2p3/2  3/2  -2   1      -3.97758274         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568431     -1761353.916    -0.992
   6   1s1/2  1/2  -1   1    -355.64568429      1761353.916     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818742      -154128.834    -0.999
   6   2s1/2  1/2  -1   1     -38.15818747       154128.833     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083807       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083808        -8615.314    -0.333
   6   2p1/2 -1/2   1   6     -31.71382842       -45067.165     0.332
   6   2p3/2  1/2  -2   2     -31.29083809         8615.315     0.333
   6   2p1/2  1/2   1   2     -31.71382841        45067.165    -0.332
   6   2p3/2  3/2  -2   1     -31.29083810        25845.943     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989158       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989168        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624879        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624882         -991.289    -0.333
   6   3p1/2 -1/2   1   5      -1.70449823        -5199.911     0.333
   6   3p3/2  1/2  -2   2      -1.65624885          991.292     0.333
   6   3p1/2  1/2   1   2      -1.70449820         5199.908    -0.333
   6   3p3/2  3/2  -2   2      -1.65624888         2973.870     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314875     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314874      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904934      -180158.052    -0.998
   7   2s1/2  1/2  -1   2     -43.00905103       180158.043     0.998
                                                     -0.009     0.000

   7   2p3/2 -3/2  -2   9     -35.61304465       -30275.984    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304509       -10091.973    -0.333
   7   2p1/2 -1/2   1   5     -36.13333516       -53013.284     0.332
   7   2p3/2  1/2  -2   2     -35.61304554        10092.016     0.333
   7   2p1/2  1/2   1   2     -36.13333473        53013.243    -0.332
   7   2p3/2  3/2  -2   2     -35.61304598        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215259       -25412.106    -1.000
   7   3s1/2  1/2  -1   2      -3.95215696        25412.109     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341334        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341476        -1201.628    -0.333
   7   3p1/2 -1/2   1   5      -2.09496606        -6332.164     0.333
   7   3p3/2  1/2  -2   2      -2.03341618         1201.768     0.333
   7   3p1/2  1/2   1   2      -2.09496464         6332.023    -0.333
   7   3p3/2  3/2  -2   2      -2.03341760         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850945     -2312161.976    -0.990
   8   1s1/2  1/2  -1   1    -430.21850951      2312161.974     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06302705      -209110.263    -0.998
   8   2s1/2  1/2  -1   2     -48.06303989       209110.192     0.998
                                                     -0.071     0.000

   8   2p3/2 -3/2  -2   9     -40.11771470       -35186.812    -0.998
   8   2p3/2 -1/2  -2   3     -40.11771806       -11728.779    -0.333
   8   2p1/2 -1/2   1   5     -40.75131982       -61883.728     0.332
   8   2p3/2  1/2  -2   3     -40.11772141        11729.091     0.333
   8   2p1/2  1/2   1   2     -40.75131654        61883.428    -0.332
   8   2p3/2  3/2  -2   2     -40.11772476        35186.799     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50110565       -29952.294    -1.000
   8   3s1/2  1/2  -1   3      -4.50113576        29952.325     1.000
                                                      0.031    -0.000

   8   3p3/2 -3/2  -2  14      -2.39346950        -4287.726    -1.000
   8   3p3/2 -1/2  -2   3      -2.39347925        -1428.784    -0.334
   8   3p1/2 -1/2   1   5      -2.47026953        -7568.394     0.333
   8   3p3/2  1/2  -2   3      -2.39348901         1429.703     0.333
   8   3p1/2  1/2   1   3      -2.47025973         7567.467    -0.333
   8   3p3/2  3/2  -2   3      -2.39349876         4287.733     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.042
                                      (S)            -0.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211461
                  INT       -0.0321211461     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002956
                  INT       -0.0000002956     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000072
                  INT        0.0000000072     RAT   0.9999999977
 IT   2  charge   DNS       -0.0280260139
                  INT       -0.0280260139     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000003463
                  INT       -0.0000003463     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001894
                  INT       -0.0000001894     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037332
                  INT       -0.0032037332     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000068541
                  INT       -0.0000068541     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001692
                  INT        0.0000001692     RAT   1.0000000001
 IT   4  charge   DNS        0.0133033129
                  INT        0.0133033129     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000079964
                  INT       -0.0000079964     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000013
                  INT        0.0000000013     RAT   0.9999999812
 IT   5  charge   DNS       -0.0326983885
                  INT       -0.0326983885     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003005
                  INT       -0.0000003005     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   0.9999999901
 IT   6  charge   DNS       -0.0482349803
                  INT       -0.0482349803     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000015641
                  INT       -0.0000015641     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000560
                  INT        0.0000000560     RAT   0.9999999997
 IT   7  charge   DNS       -0.0396105331
                  INT       -0.0396105331     RAT   1.0000000000
 IT   7  spin     DNS        0.0000009396
                  INT        0.0000009396     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001481
                  INT       -0.0000001481     RAT   1.0000000002
 IT   8  charge   DNS       -0.0221179952
                  INT       -0.0221179952     RAT   1.0000000000
 IT   8  spin     DNS        0.0000116614
                  INT        0.0000116614     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000005693
                  INT       -0.0000005693     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003091
 <SCF>:     TOTDOSEF    31.3324758912  TOTDOSEFX   31.3324758912

 <CHRDNS>:  TOTNOS       9.0000003091  DQ           0.0000003091
 <CHRDNS>:  TOTDOS      31.3324758912  TOTDOSX     31.3324758912


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000031 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69873701


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.5437   0.3248    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28614231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7371   0.6657   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0012  -0.0000   0.00006 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0013  -0.0000   0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.21300438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0007  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0007  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.86275271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0005  -0.0002  -0.00006  0.00000     0.00 cor    0.02
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0005  -0.0002  -0.00006  0.00000    -0.02 v+c    0.01
 E_band         3.49914927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.26768258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0005  -0.0000  -0.00002  0.00000     0.00 cor   -0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0006  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.16561756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0009   0.0001  -0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0009   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.80905275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0008   0.0004   0.00015 -0.00001    -0.00 cor   -0.04
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0008   0.0004   0.00015 -0.00001     0.02 v+c   -0.02
 E_band         3.45958600 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608302 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679044476474     
 <SCF>:   QEL    21.898326168742294     
 <SCF>:   QEL    22.991718994995775     
 <SCF>:   QEL    24.070928282013561     
 <SCF>:   QEL    13.009002020885557     
 <SCF>:   QEL    21.932544155439238     
 <SCF>:   QEL    23.023729104566470     
 <SCF>:   QEL    24.104153328624712     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1051D-07     B =  7.0785D-07
     rms-error for type  2:  V =  8.7204D-07     B =  5.4649D-07
     rms-error for type  3:  V =  1.7792D-07     B =  3.2314D-06
     rms-error for type  4:  V =  4.7197D-07     B =  6.7952D-07
     rms-error for type  5:  V =  1.9279D-07     B =  3.4119D-07
     rms-error for type  6:  V =  1.0338D-06     B =  9.3171D-07
     rms-error for type  7:  V =  5.1252D-07     B =  1.7827D-06
     rms-error for type  8:  V =  1.0414D-06     B =  8.3763D-07
     iter. 156     average:  V =  1.0414D-06     B =  3.2314D-06

     execution time for last iteration        11.941 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 156 ERR 0.104E-05 0.323E-05 EF  0.69874 -0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053149     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218509     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929991      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929987       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230248       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230243        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307500        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307498        -1181.408    -0.333
   1   2p1/2 -1/2   1   6      -3.99540063        -6005.761     0.333
   1   2p3/2  1/2  -2   2      -3.96307497         1181.405     0.333
   1   2p1/2  1/2   1   2      -3.99540065         6005.764    -0.333
   1   2p3/2  3/2  -2   1      -3.96307495         3544.220     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    -355.62506812     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506812      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13583999      -154129.720    -0.999
   2   2s1/2  1/2  -1   2     -38.13583961       154129.722     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867172       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867162        -8615.471    -0.333
   2   2p1/2 -1/2   1   5     -31.69167098       -45067.976     0.332
   2   2p3/2  1/2  -2   2     -31.26867152         8615.461     0.333
   2   2p1/2  1/2   1   2     -31.69167107        45067.986    -0.332
   2   2p3/2  3/2  -2   1     -31.26867142        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274936       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274829        21224.902     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64060368        -2967.222    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060333         -989.092    -0.333
   2   3p1/2 -1/2   1   5      -1.68871681        -5188.558     0.333
   2   3p3/2  1/2  -2   2      -1.64060299          989.056     0.333
   2   3p1/2  1/2   1   2      -1.68871716         5188.594    -0.333
   2   3p3/2  3/2  -2   2      -1.64060264         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353387     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353386      2023733.332     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893150      -180157.941    -0.998
   3   2s1/2  1/2  -1   2     -42.98892776       180157.962     0.998
                                                      0.021    -0.000

   3   2p3/2 -3/2  -2   9     -35.59299001       -30276.090    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298903       -10092.079    -0.333
   3   2p1/2 -1/2   1   5     -36.11328015       -53013.421     0.332
   3   2p3/2  1/2  -2   6     -35.59298804        10091.983     0.333
   3   2p1/2  1/2   1   2     -36.11328111        53013.513    -0.332
   3   2p3/2  3/2  -2   2     -35.59298706        30276.094     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547452       -25390.281    -1.000
   3   3s1/2  1/2  -1   3      -3.93546480        25390.274     1.000
                                                     -0.007     0.000

   3   3p3/2 -3/2  -2  14      -2.01777742        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777425        -1200.083    -0.333
   3   3p1/2 -1/2   1   5      -2.07921193        -6322.898     0.333
   3   3p3/2  1/2  -2   3      -2.01777109         1199.770     0.333
   3   3p1/2  1/2   1   3      -2.07921510         6323.213    -0.333
   3   3p3/2  3/2  -2   3      -2.01776792         3599.779     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577060     -2312159.715    -0.990
   4   1s1/2  1/2  -1   1    -430.20577054      2312159.716     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104734      -209109.159    -0.998
   4   2s1/2  1/2  -1   2     -48.05103996       209109.200     0.998
                                                      0.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568033       -35186.541    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567840       -11728.938    -0.333
   4   2p1/2 -1/2   1   5     -40.73926948       -61883.033     0.332
   4   2p3/2  1/2  -2   2     -40.10567647        11728.758     0.333
   4   2p1/2  1/2   1   2     -40.73927137        61883.205    -0.332
   4   2p3/2  3/2  -2   2     -40.10567454        35186.548     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49051070       -29940.835    -1.000
   4   3s1/2  1/2  -1   3      -4.49049337        29940.817     1.000
                                                     -0.018     0.000

   4   3p3/2 -3/2  -2  14      -2.38345733        -4284.673    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345172        -1428.488    -0.333
   4   3p1/2 -1/2   1   5      -2.46015987        -7562.497     0.333
   4   3p3/2  1/2  -2   3      -2.38344611         1427.959     0.333
   4   3p1/2  1/2   1   3      -2.46016551         7563.030    -0.333
   4   3p3/2  3/2  -2   3      -2.38344050         4284.669     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873456      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873459       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666528       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666530        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758270        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758271        -1182.259    -0.333
   5   2p1/2 -1/2   1   6      -4.00993349        -6010.057     0.333
   5   2p3/2  1/2  -2   2      -3.97758272         1182.261     0.333
   5   2p1/2  1/2   1   2      -4.00993348         6010.055    -0.333
   5   2p3/2  3/2  -2   1      -3.97758273         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568433     -1761353.916    -0.992
   6   1s1/2  1/2  -1   1    -355.64568430      1761353.916     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818743      -154128.833    -0.999
   6   2s1/2  1/2  -1   1     -38.15818747       154128.833     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083809       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083809        -8615.314    -0.333
   6   2p1/2 -1/2   1   6     -31.71382843       -45067.165     0.332
   6   2p3/2  1/2  -2   2     -31.29083810         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71382842        45067.165    -0.332
   6   2p3/2  3/2  -2   1     -31.29083810        25845.943     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989159       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989167        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624880        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624883         -991.289    -0.333
   6   3p1/2 -1/2   1   5      -1.70449822        -5199.911     0.333
   6   3p3/2  1/2  -2   2      -1.65624885          991.291     0.333
   6   3p1/2  1/2   1   2      -1.70449820         5199.909    -0.333
   6   3p3/2  3/2  -2   2      -1.65624887         2973.870     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314872     -2023733.558    -0.991
   7   1s1/2  1/2  -1   1    -392.05314870      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904927      -180158.052    -0.998
   7   2s1/2  1/2  -1   2     -43.00905104       180158.042     0.998
                                                     -0.010     0.000

   7   2p3/2 -3/2  -2   9     -35.61304459       -30275.984    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304506       -10091.972    -0.333
   7   2p1/2 -1/2   1   5     -36.13333514       -53013.285     0.332
   7   2p3/2  1/2  -2   2     -35.61304552        10092.017     0.333
   7   2p1/2  1/2   1   2     -36.13333469        53013.242    -0.332
   7   2p3/2  3/2  -2   2     -35.61304598        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215248       -25412.106    -1.000
   7   3s1/2  1/2  -1   2      -3.95215706        25412.109     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341324        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341472        -1201.625    -0.333
   7   3p1/2 -1/2   1   5      -2.09496609        -6332.168     0.333
   7   3p3/2  1/2  -2   2      -2.03341621         1201.772     0.333
   7   3p1/2  1/2   1   2      -2.09496460         6332.020    -0.333
   7   3p3/2  3/2  -2   2      -2.03341770         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.007
                                      (S)            -0.007
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850946     -2312161.976    -0.990
   8   1s1/2  1/2  -1   1    -430.21850953      2312161.974     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06302649      -209110.266    -0.998
   8   2s1/2  1/2  -1   2     -48.06304044       209110.189     0.998
                                                     -0.078     0.000

   8   2p3/2 -3/2  -2   9     -40.11771427       -35186.812    -0.998
   8   2p3/2 -1/2  -2   3     -40.11771791       -11728.766    -0.333
   8   2p1/2 -1/2   1   5     -40.75131997       -61883.741     0.332
   8   2p3/2  1/2  -2   7     -40.11772155        11729.105     0.333
   8   2p1/2  1/2   1   2     -40.75131640        61883.415    -0.332
   8   2p3/2  3/2  -2   2     -40.11772520        35186.799     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50110434       -29952.292    -1.000
   8   3s1/2  1/2  -1   3      -4.50113707        29952.326     1.000
                                                      0.034    -0.000

   8   3p3/2 -3/2  -2  14      -2.39346822        -4287.726    -1.000
   8   3p3/2 -1/2  -2   3      -2.39347882        -1428.744    -0.334
   8   3p1/2 -1/2   1   5      -2.47026996        -7568.434     0.333
   8   3p3/2  1/2  -2   3      -2.39348943         1429.743     0.333
   8   3p1/2  1/2   1   3      -2.47025931         7567.427    -0.333
   8   3p3/2  3/2  -2   3      -2.39350003         4287.733     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.046
                                      (S)            -0.046
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211442
                  INT       -0.0321211442     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003190
                  INT       -0.0000003190     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000078
                  INT        0.0000000078     RAT   1.0000000029
 IT   2  charge   DNS       -0.0280260271
                  INT       -0.0280260271     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000003961
                  INT       -0.0000003961     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002048
                  INT       -0.0000002048     RAT   1.0000000001
 IT   3  charge   DNS       -0.0032037380
                  INT       -0.0032037380     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000073579
                  INT       -0.0000073579     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001794
                  INT        0.0000001794     RAT   1.0000000000
 IT   4  charge   DNS        0.0133033178
                  INT        0.0133033178     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000086456
                  INT       -0.0000086456     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326983876
                  INT       -0.0326983876     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003249
                  INT       -0.0000003249     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   0.9999999534
 IT   6  charge   DNS       -0.0482349799
                  INT       -0.0482349799     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000016858
                  INT       -0.0000016858     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000596
                  INT        0.0000000596     RAT   1.0000000003
 IT   7  charge   DNS       -0.0396105291
                  INT       -0.0396105291     RAT   1.0000000000
 IT   7  spin     DNS        0.0000009867
                  INT        0.0000009867     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001593
                  INT       -0.0000001593     RAT   1.0000000001
 IT   8  charge   DNS       -0.0221179891
                  INT       -0.0221179891     RAT   1.0000000000
 IT   8  spin     DNS        0.0000126389
                  INT        0.0000126389     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000006179
                  INT       -0.0000006179     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999502
 <SCF>:     TOTDOSEF    31.3324796690  TOTDOSEFX   31.3324796690

 <CHRDNS>:  TOTNOS       8.9999999502  DQ          -0.0000000498
 <CHRDNS>:  TOTDOS      31.3324796690  TOTDOSX     31.3324796690


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000005 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873701


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.5437   0.3248    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28614232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7371   0.6657   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0013  -0.0000   0.00006 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0014  -0.0000   0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.21300439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0007  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.86275272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0005  -0.0002  -0.00006  0.00000     0.00 cor    0.02
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0005  -0.0002  -0.00006  0.00000    -0.02 v+c    0.01
 E_band         3.49914929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.26768258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0006  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0006  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.16561756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0010   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0010   0.0001  -0.00003 -0.00000     0.00 v+c   -0.00
 E_band         2.80905276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0008   0.0005   0.00016 -0.00001    -0.00 cor   -0.05
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0008   0.0005   0.00016 -0.00001     0.02 v+c   -0.02
 E_band         3.45958600 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608303 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679050710382     
 <SCF>:   QEL    21.898326160280053     
 <SCF>:   QEL    22.991718995668471     
 <SCF>:   QEL    24.070928299933701     
 <SCF>:   QEL    13.009002010638245     
 <SCF>:   QEL    21.932544139389734     
 <SCF>:   QEL    23.023729110651971     
 <SCF>:   QEL    24.104153324568856     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.1400D-07     B =  6.9541D-07
     rms-error for type  2:  V =  5.7791D-07     B =  5.4506D-07
     rms-error for type  3:  V =  1.3162D-07     B =  3.1871D-06
     rms-error for type  4:  V =  2.9675D-07     B =  6.7822D-07
     rms-error for type  5:  V =  1.8922D-07     B =  3.3005D-07
     rms-error for type  6:  V =  8.2381D-07     B =  8.8671D-07
     rms-error for type  7:  V =  3.5092D-07     B =  1.7721D-06
     rms-error for type  8:  V =  9.5642D-07     B =  9.1844D-07
     iter. 157     average:  V =  9.5642D-07     B =  3.1871D-06

     execution time for last iteration        11.932 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 157 ERR 0.956E-06 0.319E-05 EF  0.69874  0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691671
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033534     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739270
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408735     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645684     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053148     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133335
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218510     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751318
          Cr     8  24   2  p  3/2     -40.117720     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929992      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929989       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230247       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230244        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307500        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307498        -1181.408    -0.333
   1   2p1/2 -1/2   1   6      -3.99540063        -6005.762     0.333
   1   2p3/2  1/2  -2   2      -3.96307497         1181.405     0.333
   1   2p1/2  1/2   1   2      -3.99540065         6005.764    -0.333
   1   2p3/2  3/2  -2   1      -3.96307496         3544.220     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    -355.62506838     -1761355.324    -0.992
   2   1s1/2  1/2  -1   1    -355.62506838      1761355.324     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584006      -154129.721    -0.999
   2   2s1/2  1/2  -1   2     -38.13583973       154129.722     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867181       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867173        -8615.471    -0.333
   2   2p1/2 -1/2   1   5     -31.69167110       -45067.977     0.332
   2   2p3/2  1/2  -2   2     -31.26867164         8615.462     0.333
   2   2p1/2  1/2   1   2     -31.69167118        45067.985    -0.332
   2   2p3/2  3/2  -2   1     -31.26867155        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274930       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274837        21224.902     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64060362        -2967.222    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060332         -989.090    -0.333
   2   3p1/2 -1/2   1   5      -1.68871685        -5188.560     0.333
   2   3p3/2  1/2  -2   2      -1.64060302          989.058     0.333
   2   3p1/2  1/2   1   2      -1.68871715         5188.592    -0.333
   2   3p3/2  3/2  -2   2      -1.64060272         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353414     -2023733.332    -0.991
   3   1s1/2  1/2  -1   1    -392.03353414      2023733.332     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893137      -180157.943    -0.998
   3   2s1/2  1/2  -1   2     -42.98892807       180157.961     0.998
                                                      0.018    -0.000

   3   2p3/2 -3/2  -2   9     -35.59298994       -30276.091    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298907       -10092.073    -0.333
   3   2p1/2 -1/2   1   5     -36.11328031       -53013.427     0.332
   3   2p3/2  1/2  -2   6     -35.59298821        10091.989     0.333
   3   2p1/2  1/2   1   2     -36.11328116        53013.508    -0.332
   3   2p3/2  3/2  -2   2     -35.59298735        30276.094     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547394       -25390.280    -1.000
   3   3s1/2  1/2  -1   3      -3.93546540        25390.275     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.01777685        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777407        -1200.064    -0.333
   3   3p1/2 -1/2   1   5      -2.07921212        -6322.918     0.333
   3   3p3/2  1/2  -2   3      -2.01777129         1199.789     0.333
   3   3p1/2  1/2   1   3      -2.07921492         6323.194    -0.333
   3   3p3/2  3/2  -2   3      -2.01776850         3599.779     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577076     -2312159.715    -0.990
   4   1s1/2  1/2  -1   1    -430.20577071      2312159.716     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104689      -209109.162    -0.998
   4   2s1/2  1/2  -1   2     -48.05104052       209109.198     0.998
                                                      0.035    -0.000

   4   2p3/2 -3/2  -2   9     -40.10568000       -35186.542    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567834       -11728.926    -0.333
   4   2p1/2 -1/2   1   5     -40.73926968       -61883.044     0.332
   4   2p3/2  1/2  -2   6     -40.10567667        11728.771     0.333
   4   2p1/2  1/2   1   2     -40.73927131        61883.193    -0.332
   4   2p3/2  3/2  -2   2     -40.10567501        35186.548     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050951       -29940.834    -1.000
   4   3s1/2  1/2  -1   3      -4.49049457        29940.819     1.000
                                                     -0.015     0.000

   4   3p3/2 -3/2  -2  14      -2.38345618        -4284.673    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345134        -1428.452    -0.333
   4   3p1/2 -1/2   1   5      -2.46016026        -7562.533     0.333
   4   3p3/2  1/2  -2   3      -2.38344650         1427.995     0.333
   4   3p1/2  1/2   1   3      -2.46016513         7562.993    -0.333
   4   3p3/2  3/2  -2   3      -2.38344166         4284.669     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873455      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873457       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666526       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666528        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758269        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758270        -1182.259    -0.333
   5   2p1/2 -1/2   1   6      -4.00993348        -6010.056     0.333
   5   2p3/2  1/2  -2   2      -3.97758270         1182.260     0.333
   5   2p1/2  1/2   1   2      -4.00993347         6010.055    -0.333
   5   2p3/2  3/2  -2   1      -3.97758271         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568409     -1761353.915    -0.992
   6   1s1/2  1/2  -1   1    -355.64568406      1761353.915     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818737      -154128.833    -0.999
   6   2s1/2  1/2  -1   1     -38.15818741       154128.833     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083800       -25845.943    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083801        -8615.314    -0.333
   6   2p1/2 -1/2   1   6     -31.71382835       -45067.165     0.332
   6   2p3/2  1/2  -2   2     -31.29083802         8615.315     0.333
   6   2p1/2  1/2   1   2     -31.71382834        45067.164    -0.332
   6   2p3/2  3/2  -2   1     -31.29083802        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989159       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989168        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624880        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624882         -991.289    -0.333
   6   3p1/2 -1/2   1   5      -1.70449823        -5199.911     0.333
   6   3p3/2  1/2  -2   2      -1.65624885          991.291     0.333
   6   3p1/2  1/2   1   2      -1.70449820         5199.908    -0.333
   6   3p3/2  3/2  -2   2      -1.65624888         2973.870     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314846     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314845      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904927      -180158.051    -0.998
   7   2s1/2  1/2  -1   2     -43.00905085       180158.043     0.998
                                                     -0.009     0.000

   7   2p3/2 -3/2  -2   9     -35.61304455       -30275.983    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304497       -10091.974    -0.333
   7   2p1/2 -1/2   1   5     -36.13333500       -53013.283     0.332
   7   2p3/2  1/2  -2   2     -35.61304538        10092.014     0.333
   7   2p1/2  1/2   1   2     -36.13333459        53013.244    -0.332
   7   2p3/2  3/2  -2   2     -35.61304579        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215273       -25412.106    -1.000
   7   3s1/2  1/2  -1   2      -3.95215681        25412.109     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341348        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341480        -1201.633    -0.333
   7   3p1/2 -1/2   1   5      -2.09496601        -6332.160     0.333
   7   3p3/2  1/2  -2   2      -2.03341613         1201.764     0.333
   7   3p1/2  1/2   1   2      -2.09496468         6332.028    -0.333
   7   3p3/2  3/2  -2   2      -2.03341745         3605.095     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21850982     -2312161.976    -0.990
   8   1s1/2  1/2  -1   1    -430.21850988      2312161.974     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06302763      -209110.261    -0.998
   8   2s1/2  1/2  -1   2     -48.06303961       209110.195     0.998
                                                     -0.067     0.000

   8   2p3/2 -3/2  -2   9     -40.11771522       -35186.811    -0.998
   8   2p3/2 -1/2  -2   3     -40.11771834       -11728.790    -0.333
   8   2p1/2 -1/2   1   5     -40.75131989       -61883.718     0.332
   8   2p3/2  1/2  -2   3     -40.11772147        11729.081     0.333
   8   2p1/2  1/2   1   2     -40.75131683        61883.438    -0.332
   8   2p3/2  3/2  -2   2     -40.11772460        35186.800     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50110666       -29952.295    -1.000
   8   3s1/2  1/2  -1   3      -4.50113476        29952.324     1.000
                                                      0.029    -0.000

   8   3p3/2 -3/2  -2  14      -2.39347047        -4287.726    -1.000
   8   3p3/2 -1/2  -2   3      -2.39347958        -1428.814    -0.334
   8   3p1/2 -1/2   1   5      -2.47026921        -7568.363     0.333
   8   3p3/2  1/2  -2   3      -2.39348868         1429.672     0.333
   8   3p1/2  1/2   1   3      -2.47026006         7567.498    -0.333
   8   3p3/2  3/2  -2   3      -2.39349778         4287.733     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.040
                                      (S)            -0.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211446
                  INT       -0.0321211446     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002752
                  INT       -0.0000002752     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000067
                  INT        0.0000000067     RAT   1.0000000058
 IT   2  charge   DNS       -0.0280260244
                  INT       -0.0280260244     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000003295
                  INT       -0.0000003295     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001764
                  INT       -0.0000001764     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037374
                  INT       -0.0032037374     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000063726
                  INT       -0.0000063726     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001566
                  INT        0.0000001566     RAT   0.9999999998
 IT   4  charge   DNS        0.0133033162
                  INT        0.0133033162     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000074585
                  INT       -0.0000074585     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000006
                  INT        0.0000000006     RAT   0.9999998588
 IT   5  charge   DNS       -0.0326983878
                  INT       -0.0326983878     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002800
                  INT       -0.0000002800     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000013
                  INT       -0.0000000013     RAT   0.9999999601
 IT   6  charge   DNS       -0.0482349805
                  INT       -0.0482349805     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014567
                  INT       -0.0000014567     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000521
                  INT        0.0000000521     RAT   1.0000000003
 IT   7  charge   DNS       -0.0396105297
                  INT       -0.0396105297     RAT   1.0000000000
 IT   7  spin     DNS        0.0000008774
                  INT        0.0000008774     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001385
                  INT       -0.0000001385     RAT   0.9999999996
 IT   8  charge   DNS       -0.0221179907
                  INT       -0.0221179907     RAT   1.0000000000
 IT   8  spin     DNS        0.0000108753
                  INT        0.0000108753     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000005313
                  INT       -0.0000005313     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000294
 <SCF>:     TOTDOSEF    31.3324788713  TOTDOSEFX   31.3324788713

 <CHRDNS>:  TOTNOS       9.0000000294  DQ           0.0000000294
 <CHRDNS>:  TOTDOS      31.3324788713  TOTDOSX     31.3324788713


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000003 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69873701


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.5437   0.3248    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28614232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7371   0.6657   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0011  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0012  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.21300439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0006  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0006  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.86275271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0005  -0.0002  -0.00006  0.00000     0.00 cor    0.02
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0005  -0.0002  -0.00006  0.00000    -0.01 v+c    0.01
 E_band         3.49914927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.26768258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0005  -0.0000  -0.00002  0.00000     0.00 cor   -0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0005  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.16561755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0009   0.0001  -0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0009   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.80905276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0007   0.0004   0.00014 -0.00001    -0.00 cor   -0.04
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0007   0.0004   0.00014 -0.00001     0.02 v+c   -0.02
 E_band         3.45958601 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608302 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679049463862     
 <SCF>:   QEL    21.898326164238554     
 <SCF>:   QEL    22.991718989596897     
 <SCF>:   QEL    24.070928279389641     
 <SCF>:   QEL    13.009002009873726     
 <SCF>:   QEL    21.932544132841819     
 <SCF>:   QEL    23.023729114422494     
 <SCF>:   QEL    24.104153360245316     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900   0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746   0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  1.2854D-07     B =  5.9051D-07
     rms-error for type  2:  V =  6.5051D-07     B =  4.4098D-07
     rms-error for type  3:  V =  1.2586D-07     B =  2.9460D-06
     rms-error for type  4:  V =  4.4160D-07     B =  5.7712D-07
     rms-error for type  5:  V =  2.3921D-07     B =  2.4461D-07
     rms-error for type  6:  V =  5.8529D-07     B =  8.0910D-07
     rms-error for type  7:  V =  3.8347D-07     B =  1.6152D-06
     rms-error for type  8:  V =  4.7153D-07     B =  6.9997D-07
     iter. 158     average:  V =  6.5051D-07     B =  2.9460D-06

     execution time for last iteration        11.946 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 158 ERR 0.651E-06 0.295E-05 EF  0.69874 -0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625069     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033535     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205771     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290838     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009050     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929988      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929985       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230243       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230240        23338.528     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96307496        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307495        -1181.408    -0.333
   1   2p1/2 -1/2   1   6      -3.99540060        -6005.762     0.333
   1   2p3/2  1/2  -2   2      -3.96307494         1181.406     0.333
   1   2p1/2  1/2   1   2      -3.99540061         6005.764    -0.333
   1   2p3/2  3/2  -2   1      -3.96307493         3544.220     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    -355.62506938     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506938      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584035      -154129.722    -0.999
   2   2s1/2  1/2  -1   1     -38.13584010       154129.723     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867218       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867212        -8615.470    -0.333
   2   2p1/2 -1/2   1   5     -31.69167151       -45067.978     0.332
   2   2p3/2  1/2  -2   2     -31.26867205         8615.463     0.333
   2   2p1/2  1/2   1   2     -31.69167158        45067.985    -0.332
   2   2p3/2  3/2  -2   1     -31.26867198        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274922       -21224.903    -1.000
   2   3s1/2  1/2  -1   2      -3.37274851        21224.902     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64060355        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060331         -989.086    -0.333
   2   3p1/2 -1/2   1   5      -1.68871691        -5188.564     0.333
   2   3p3/2  1/2  -2   2      -1.64060308          989.062     0.333
   2   3p1/2  1/2   1   2      -1.68871714         5188.588    -0.333
   2   3p3/2  3/2  -2   2      -1.64060285         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353518     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.03353517      2023733.334     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893109      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.98892891       180157.959     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59298986       -30276.091    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298928       -10092.059    -0.333
   3   2p1/2 -1/2   1   5     -36.11328082       -53013.441     0.332
   3   2p3/2  1/2  -2   7     -35.59298871        10092.003     0.333
   3   2p1/2  1/2   1   2     -36.11328138        53013.495    -0.332
   3   2p3/2  3/2  -2   2     -35.59298814        30276.094     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547252       -25390.280    -1.000
   3   3s1/2  1/2  -1   3      -3.93546684        25390.276     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01777546        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777361        -1200.018    -0.333
   3   3p1/2 -1/2   1   5      -2.07921260        -6322.964     0.333
   3   3p3/2  1/2  -2   2      -2.01777176         1199.835     0.333
   3   3p1/2  1/2   1   2      -2.07921446         6323.147    -0.333
   3   3p3/2  3/2  -2   2      -2.01776991         3599.779     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20577134     -2312159.716    -0.990
   4   1s1/2  1/2  -1   1    -430.20577131      2312159.717     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104598      -209109.169    -0.998
   4   2s1/2  1/2  -1   2     -48.05104173       209109.193     0.998
                                                      0.024    -0.000

   4   2p3/2 -3/2  -2   9     -40.10567935       -35186.543    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567824       -11728.900    -0.333
   4   2p1/2 -1/2   1   5     -40.73927014       -61883.070     0.332
   4   2p3/2  1/2  -2   6     -40.10567713        11728.797     0.333
   4   2p1/2  1/2   1   2     -40.73927123        61883.169    -0.332
   4   2p3/2  3/2  -2   2     -40.10567602        35186.547     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050703       -29940.831    -1.000
   4   3s1/2  1/2  -1   3      -4.49049705        29940.821     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38345377        -4284.672    -1.000
   4   3p3/2 -1/2  -2   3      -2.38345054        -1428.376    -0.333
   4   3p1/2 -1/2   1   5      -2.46016107        -7562.610     0.333
   4   3p3/2  1/2  -2   3      -2.38344730         1428.071     0.333
   4   3p1/2  1/2   1   3      -2.46016432         7562.917    -0.333
   4   3p3/2  3/2  -2   3      -2.38344407         4284.670     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873439      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873440       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666516       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666517        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758259        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758260        -1182.260    -0.333
   5   2p1/2 -1/2   1   6      -4.00993337        -6010.056     0.333
   5   2p3/2  1/2  -2   2      -3.97758260         1182.260     0.333
   5   2p1/2  1/2   1   2      -4.00993337         6010.055    -0.333
   5   2p3/2  3/2  -2   1      -3.97758260         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568313     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568312      1761353.914     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818709      -154128.832    -0.999
   6   2s1/2  1/2  -1   1     -38.15818713       154128.832     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083765       -25845.942    -0.998
   6   2p3/2 -1/2  -2   3     -31.29083766        -8615.314    -0.333
   6   2p1/2 -1/2   1   6     -31.71382799       -45067.165     0.332
   6   2p3/2  1/2  -2   2     -31.29083766         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71382798        45067.164    -0.332
   6   2p3/2  3/2  -2   1     -31.29083767        25845.942     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989158       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989168        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624879        -2973.870    -1.000
   6   3p3/2 -1/2  -2   3      -1.65624882         -991.289    -0.333
   6   3p1/2 -1/2   1   5      -1.70449822        -5199.911     0.333
   6   3p3/2  1/2  -2   2      -1.65624884          991.292     0.333
   6   3p1/2  1/2   1   2      -1.70449819         5199.908    -0.333
   6   3p3/2  3/2  -2   2      -1.65624887         2973.870     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314742     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314741      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904907      -180158.049    -0.998
   7   2s1/2  1/2  -1   2     -43.00905015       180158.043     0.998
                                                     -0.006     0.000

   7   2p3/2 -3/2  -2   9     -35.61304423       -30275.983    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304451       -10091.980    -0.333
   7   2p1/2 -1/2   1   5     -36.13333441       -53013.276     0.332
   7   2p3/2  1/2  -2   2     -35.61304479        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.13333414        53013.250    -0.332
   7   2p3/2  3/2  -2   1     -35.61304508        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215335       -25412.106    -1.000
   7   3s1/2  1/2  -1   2      -3.95215613        25412.108     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341409        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341499        -1201.654    -0.333
   7   3p1/2 -1/2   1   5      -2.09496577        -6332.139     0.333
   7   3p3/2  1/2  -2   2      -2.03341589         1201.743     0.333
   7   3p1/2  1/2   1   2      -2.09496486         6332.049    -0.333
   7   3p3/2  3/2  -2   2      -2.03341679         3605.094     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851122     -2312161.977    -0.990
   8   1s1/2  1/2  -1   1    -430.21851126      2312161.976     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06303012      -209110.252    -0.998
   8   2s1/2  1/2  -1   2     -48.06303829       209110.207     0.998
                                                     -0.045     0.000

   8   2p3/2 -3/2  -2   9     -40.11771739       -35186.810    -0.998
   8   2p3/2 -1/2  -2   3     -40.11771952       -11728.836    -0.333
   8   2p1/2 -1/2   1   5     -40.75132009       -61883.674     0.332
   8   2p3/2  1/2  -2   2     -40.11772165        11729.035     0.333
   8   2p1/2  1/2   1   2     -40.75131800        61883.484    -0.332
   8   2p3/2  3/2  -2   2     -40.11772378        35186.802     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50111114       -29952.300    -1.000
   8   3s1/2  1/2  -1   3      -4.50113028        29952.320     1.000
                                                      0.020    -0.000

   8   3p3/2 -3/2  -2  14      -2.39347483        -4287.727    -1.000
   8   3p3/2 -1/2  -2   3      -2.39348103        -1428.951    -0.333
   8   3p1/2 -1/2   1   5      -2.47026775        -7568.225     0.333
   8   3p3/2  1/2  -2   3      -2.39348723         1429.536     0.333
   8   3p1/2  1/2   1   3      -2.47026152         7567.636    -0.333
   8   3p3/2  3/2  -2   3      -2.39349343         4287.732     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211438
                  INT       -0.0321211438     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001888
                  INT       -0.0000001888     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   0.9999999941
 IT   2  charge   DNS       -0.0280260333
                  INT       -0.0280260333     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002482
                  INT       -0.0000002482     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001193
                  INT       -0.0000001193     RAT   1.0000000001
 IT   3  charge   DNS       -0.0032037415
                  INT       -0.0032037415     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000042980
                  INT       -0.0000042980     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001039
                  INT        0.0000001039     RAT   1.0000000002
 IT   4  charge   DNS        0.0133033171
                  INT        0.0133033171     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000050477
                  INT       -0.0000050477     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000002
                  INT        0.0000000002     RAT   0.9999999649
 IT   5  charge   DNS       -0.0326983874
                  INT       -0.0326983874     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001909
                  INT       -0.0000001909     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999807
 IT   6  charge   DNS       -0.0482349820
                  INT       -0.0482349820     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009973
                  INT       -0.0000009973     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000343
                  INT        0.0000000343     RAT   1.0000000002
 IT   7  charge   DNS       -0.0396105264
                  INT       -0.0396105264     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005683
                  INT        0.0000005683     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000944
                  INT       -0.0000000944     RAT   0.9999999998
 IT   8  charge   DNS       -0.0221179899
                  INT       -0.0221179899     RAT   1.0000000000
 IT   8  spin     DNS        0.0000073558
                  INT        0.0000073558     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003618
                  INT       -0.0000003618     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998398
 <SCF>:     TOTDOSEF    31.3324805840  TOTDOSEFX   31.3324805840

 <CHRDNS>:  TOTNOS       8.9999998398  DQ          -0.0000001602
 <CHRDNS>:  TOTDOS      31.3324805840  TOTDOSX     31.3324805840


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000016 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69873702


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.5437   0.3248    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28614233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7371   0.6657   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.21300438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.86275270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1889   4.5998    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0003  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49914928 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.26768259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0003  -0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16561757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0006   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0006   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.80905281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0005   0.0003   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0005   0.0003   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.45958604 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608305 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679041136294     
 <SCF>:   QEL    21.898326104530408     
 <SCF>:   QEL    22.991718947134132     
 <SCF>:   QEL    24.070928275160810     
 <SCF>:   QEL    13.009002015787988     
 <SCF>:   QEL    21.932544098814240     
 <SCF>:   QEL    23.023729174742634     
 <SCF>:   QEL    24.104153429091909     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  2.0307D-07     B =  2.1446D-07
     rms-error for type  2:  V =  1.5490D-07     B =  2.3694D-07
     rms-error for type  3:  V =  2.0070D-07     B =  1.9830D-06
     rms-error for type  4:  V =  1.8443D-07     B =  2.9522D-07
     rms-error for type  5:  V =  3.7715D-07     B =  1.2747D-07
     rms-error for type  6:  V =  4.5683D-07     B =  5.2073D-07
     rms-error for type  7:  V =  1.2028D-07     B =  9.8024D-07
     rms-error for type  8:  V =  1.0535D-06     B =  3.0457D-07
     iter. 159     average:  V =  1.0535D-06     B =  1.9830D-06

     execution time for last iteration        11.942 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 159 ERR 0.105E-05 0.198E-05 EF  0.69874  0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613045     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929988      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929986       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230241       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230239        23338.528     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307495        -3544.220    -1.000
   1   2p3/2 -1/2  -2   3      -3.96307494        -1181.407    -0.333
   1   2p1/2 -1/2   1   6      -3.99540059        -6005.762     0.333
   1   2p3/2  1/2  -2   2      -3.96307493         1181.406     0.333
   1   2p1/2  1/2   1   2      -3.99540060         6005.764    -0.333
   1   2p3/2  3/2  -2   1      -3.96307492         3544.220     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    -355.62506958     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506958      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584035      -154129.722    -0.999
   2   2s1/2  1/2  -1   1     -38.13584017       154129.723     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867220       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867216        -8615.469    -0.333
   2   2p1/2 -1/2   1   6     -31.69167157       -45067.979     0.332
   2   2p3/2  1/2  -2   2     -31.26867211         8615.464     0.333
   2   2p1/2  1/2   1   2     -31.69167162        45067.984    -0.332
   2   2p3/2  3/2  -2   1     -31.26867206        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274912       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274860        21224.902     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64060344        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060327         -989.083    -0.333
   2   3p1/2 -1/2   1   5      -1.68871693        -5188.567     0.333
   2   3p3/2  1/2  -2   2      -1.64060310          989.065     0.333
   2   3p1/2  1/2   1   2      -1.68871710         5188.585    -0.333
   2   3p3/2  3/2  -2   2      -1.64060293         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353554     -2023733.334    -0.991
   3   1s1/2  1/2  -1   1    -392.03353554      2023733.334     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893090      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.98892934       180157.958     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.59298975       -30276.092    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298935       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.11328104       -53013.449     0.332
   3   2p3/2  1/2  -2   2     -35.59298894        10092.011     0.333
   3   2p1/2  1/2   1   2     -36.11328144        53013.487    -0.332
   3   2p3/2  3/2  -2   2     -35.59298853        30276.093     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547171       -25390.279    -1.000
   3   3s1/2  1/2  -1   2      -3.93546766        25390.276     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01777467        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777335        -1199.992    -0.333
   3   3p1/2 -1/2   1   5      -2.07921288        -6322.990     0.333
   3   3p3/2  1/2  -2   2      -2.01777204         1199.861     0.333
   3   3p1/2  1/2   1   2      -2.07921420         6323.121    -0.333
   3   3p3/2  3/2  -2   2      -2.01777072         3599.779     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    -430.20577157     -2312159.717    -0.990
   4   1s1/2  1/2  -1   1    -430.20577154      2312159.717     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104533      -209109.173    -0.998
   4   2s1/2  1/2  -1   2     -48.05104255       209109.189     0.998
                                                      0.015    -0.000

   4   2p3/2 -3/2  -2   9     -40.10567888       -35186.544    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567815       -11728.882    -0.333
   4   2p1/2 -1/2   1   5     -40.73927043       -61883.087     0.332
   4   2p3/2  1/2  -2   7     -40.10567743        11728.814     0.333
   4   2p1/2  1/2   1   2     -40.73927114        61883.152    -0.332
   4   2p3/2  3/2  -2   2     -40.10567670        35186.546     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050531       -29940.830    -1.000
   4   3s1/2  1/2  -1   3      -4.49049878        29940.823     1.000
                                                     -0.007     0.000

   4   3p3/2 -3/2  -2  14      -2.38345210        -4284.672    -1.000
   4   3p3/2 -1/2  -2   3      -2.38344998        -1428.324    -0.333
   4   3p1/2 -1/2   1   5      -2.46016164        -7562.663     0.333
   4   3p3/2  1/2  -2   2      -2.38344787         1428.124     0.333
   4   3p1/2  1/2   1   2      -2.46016376         7562.864    -0.333
   4   3p3/2  3/2  -2   2      -2.38344575         4284.670     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873438      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873438       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666515       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666515        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758258        -3546.779    -1.000
   5   2p3/2 -1/2  -2   3      -3.97758259        -1182.260    -0.333
   5   2p1/2 -1/2   1   6      -4.00993336        -6010.056     0.333
   5   2p3/2  1/2  -2   2      -3.97758259         1182.260     0.333
   5   2p1/2  1/2   1   2      -4.00993336         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758259         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568273     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568272      1761353.914     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818695      -154128.832    -0.999
   6   2s1/2  1/2  -1   1     -38.15818699       154128.831     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083748       -25845.942    -0.998
   6   2p3/2 -1/2  -2   1     -31.29083749        -8615.314    -0.333
   6   2p1/2 -1/2   1   4     -31.71382782       -45067.164     0.332
   6   2p3/2  1/2  -2   1     -31.29083750         8615.314     0.333
   6   2p1/2  1/2   1   1     -31.71382781        45067.164    -0.332
   6   2p3/2  3/2  -2   1     -31.29083750        25845.942     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38989157       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989168        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624877        -2973.870    -1.000
   6   3p3/2 -1/2  -2   2      -1.65624880         -991.290    -0.333
   6   3p1/2 -1/2   1   4      -1.70449821        -5199.910     0.333
   6   3p3/2  1/2  -2   2      -1.65624884          991.290     0.333
   6   3p1/2  1/2   1   2      -1.70449818         5199.910    -0.333
   6   3p3/2  3/2  -2   2      -1.65624887         2973.870     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:  0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314709     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05314708      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904909      -180158.047    -0.998
   7   2s1/2  1/2  -1   2     -43.00904988       180158.043     0.998
                                                     -0.004     0.000

   7   2p3/2 -3/2  -2   9     -35.61304420       -30275.983    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304440       -10091.984    -0.333
   7   2p1/2 -1/2   1   5     -36.13333422       -53013.273     0.332
   7   2p3/2  1/2  -2   2     -35.61304461        10092.004     0.333
   7   2p1/2  1/2   1   2     -36.13333402        53013.253    -0.332
   7   2p3/2  3/2  -2   1     -35.61304481        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215372       -25412.106    -1.000
   7   3s1/2  1/2  -1   2      -3.95215576        25412.108     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341444        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341510        -1201.665    -0.333
   7   3p1/2 -1/2   1   5      -2.09496564        -6332.127     0.333
   7   3p3/2  1/2  -2   2      -2.03341577         1201.731     0.333
   7   3p1/2  1/2   1   2      -2.09496498         6332.061    -0.333
   7   3p3/2  3/2  -2   2      -2.03341643         3605.094     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851174     -2312161.977    -0.990
   8   1s1/2  1/2  -1   1    -430.21851176      2312161.976     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06303175      -209110.245    -0.998
   8   2s1/2  1/2  -1   2     -48.06303713       209110.215     0.998
                                                     -0.030     0.000

   8   2p3/2 -3/2  -2   9     -40.11771874       -35186.809    -0.998
   8   2p3/2 -1/2  -2   3     -40.11772014       -11728.870    -0.333
   8   2p1/2 -1/2   1   5     -40.75132000       -61883.642     0.332
   8   2p3/2  1/2  -2   6     -40.11772155        11729.001     0.333
   8   2p1/2  1/2   1   2     -40.75131862        61883.516    -0.332
   8   2p3/2  3/2  -2   2     -40.11772295        35186.804     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50111440       -29952.304    -1.000
   8   3s1/2  1/2  -1   3      -4.50112702        29952.317     1.000
                                                      0.013    -0.000

   8   3p3/2 -3/2  -2  14      -2.39347800        -4287.728    -1.000
   8   3p3/2 -1/2  -2   3      -2.39348209        -1429.051    -0.333
   8   3p1/2 -1/2   1   5      -2.47026669        -7568.125     0.333
   8   3p3/2  1/2  -2   3      -2.39348618         1429.436     0.333
   8   3p1/2  1/2   1   3      -2.47026259         7567.737    -0.333
   8   3p3/2  3/2  -2   3      -2.39349026         4287.731     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0321211444
                  INT       -0.0321211444     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001276
                  INT       -0.0000001276     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000031
                  INT        0.0000000031     RAT   0.9999999982
 IT   2  charge   DNS       -0.0280260276
                  INT       -0.0280260276     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001558
                  INT       -0.0000001558     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000794
                  INT       -0.0000000794     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032037396
                  INT       -0.0032037396     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000029098
                  INT       -0.0000029098     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000717
                  INT        0.0000000717     RAT   0.9999999998
 IT   4  charge   DNS        0.0133033155
                  INT        0.0133033155     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000033609
                  INT       -0.0000033609     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000015
                  INT        0.0000000015     RAT   1.0000000098
 IT   5  charge   DNS       -0.0326983877
                  INT       -0.0326983877     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001277
                  INT       -0.0000001277     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   1.0000000539
 IT   6  charge   DNS       -0.0482349815
                  INT       -0.0482349815     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000006766
                  INT       -0.0000006766     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000234
                  INT        0.0000000234     RAT   1.0000000003
 IT   7  charge   DNS       -0.0396105273
                  INT       -0.0396105273     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004004
                  INT        0.0000004004     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000645
                  INT       -0.0000000645     RAT   0.9999999997
 IT   8  charge   DNS       -0.0221179937
                  INT       -0.0221179937     RAT   1.0000000000
 IT   8  spin     DNS        0.0000048590
                  INT        0.0000048590     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002395
                  INT       -0.0000002395     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999751
 <SCF>:     TOTDOSEF    31.3324790650  TOTDOSEFX   31.3324790650

 <CHRDNS>:  TOTNOS       8.9999999751  DQ          -0.0000000249
 <CHRDNS>:  TOTDOS      31.3324790650  TOTDOSX     31.3324790650


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873702


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.5437   0.3248    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28614232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7371   0.6657   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0005  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.21300437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0003  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0003  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.86275269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0002  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0002  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.49914929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.26768261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.4535   2.5913    0.0002  -0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16561759 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.80905283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0003   0.0002   0.00006 -0.00000    -0.00 cor   -0.02
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0003   0.0002   0.00006 -0.00000     0.01 v+c   -0.01
 E_band         3.45958602 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608306 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679018628096     
 <SCF>:   QEL    21.898326102006418     
 <SCF>:   QEL    22.991718931100365     
 <SCF>:   QEL    24.070928267432553     
 <SCF>:   QEL    13.009002046896059     
 <SCF>:   QEL    21.932544134488293     
 <SCF>:   QEL    23.023729194386245     
 <SCF>:   QEL    24.104153397072857     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  2.7136D-07     B =  9.1355D-08
     rms-error for type  2:  V =  2.6910D-07     B =  3.2077D-07
     rms-error for type  3:  V =  2.7632D-07     B =  1.6715D-06
     rms-error for type  4:  V =  1.8797D-07     B =  1.8990D-07
     rms-error for type  5:  V =  3.5512D-07     B =  2.2080D-07
     rms-error for type  6:  V =  1.6508D-07     B =  4.0185D-07
     rms-error for type  7:  V =  1.7742D-07     B =  7.5761D-07
     rms-error for type  8:  V =  5.7116D-07     B =  2.0900D-07
     iter. 160     average:  V =  5.7116D-07     B =  1.6715D-06

     execution time for last iteration        11.932 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 160 ERR 0.571E-06 0.167E-05 EF  0.69874  0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063035     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751320
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929986      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929985       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230238       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230237        23338.528     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307492        -3544.220    -1.000
   1   2p3/2 -1/2  -2   1      -3.96307492        -1181.407    -0.333
   1   2p1/2 -1/2   1   4      -3.99540058        -6005.763     0.333
   1   2p3/2  1/2  -2   1      -3.96307491         1181.407     0.333
   1   2p1/2  1/2   1   1      -3.99540058         6005.763    -0.333
   1   2p3/2  3/2  -2   1      -3.96307491         3544.220     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62507002     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62507002      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584045      -154129.723    -0.999
   2   2s1/2  1/2  -1   1     -38.13584034       154129.724     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867234       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867231        -8615.468    -0.333
   2   2p1/2 -1/2   1   6     -31.69167175       -45067.980     0.332
   2   2p3/2  1/2  -2   2     -31.26867228         8615.465     0.333
   2   2p1/2  1/2   1   2     -31.69167178        45067.983    -0.332
   2   2p3/2  3/2  -2   1     -31.26867225        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274903       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274870        21224.902     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64060336        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060325         -989.080    -0.333
   2   3p1/2 -1/2   1   5      -1.68871697        -5188.571     0.333
   2   3p3/2  1/2  -2   6      -1.64060314          989.069     0.333
   2   3p1/2  1/2   1   2      -1.68871708         5188.582    -0.333
   2   3p3/2  3/2  -2   2      -1.64060303         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353607     -2023733.334    -0.991
   3   1s1/2  1/2  -1   1    -392.03353607      2023733.335     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893063      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.98892990       180157.956     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.59298962       -30276.092    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298942       -10092.040    -0.333
   3   2p1/2 -1/2   1   5     -36.11328134       -53013.459     0.332
   3   2p3/2  1/2  -2   2     -35.59298923        10092.022     0.333
   3   2p1/2  1/2   1   2     -36.11328153        53013.477    -0.332
   3   2p3/2  3/2  -2   1     -35.59298904        30276.093     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547064       -25390.278    -1.000
   3   3s1/2  1/2  -1   2      -3.93546875        25390.277     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01777363        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777301        -1199.957    -0.333
   3   3p1/2 -1/2   1   5      -2.07921324        -6323.025     0.333
   3   3p3/2  1/2  -2   2      -2.01777239         1199.896     0.333
   3   3p1/2  1/2   1   2      -2.07921386         6323.086    -0.333
   3   3p3/2  3/2  -2   2      -2.01777177         3599.779     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    -430.20577188     -2312159.717    -0.990
   4   1s1/2  1/2  -1   1    -430.20577186      2312159.717     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104458      -209109.178    -0.998
   4   2s1/2  1/2  -1   2     -48.05104347       209109.184     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10567833       -35186.545    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567805       -11728.862    -0.333
   4   2p1/2 -1/2   1   5     -40.73927076       -61883.107     0.332
   4   2p3/2  1/2  -2   2     -40.10567776        11728.835     0.333
   4   2p1/2  1/2   1   2     -40.73927104        61883.132    -0.332
   4   2p3/2  3/2  -2   1     -40.10567746        35186.546     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050335       -29940.828    -1.000
   4   3s1/2  1/2  -1   2      -4.49050075        29940.825     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  14      -2.38345020        -4284.671    -1.000
   4   3p3/2 -1/2  -2   3      -2.38344935        -1428.264    -0.333
   4   3p1/2 -1/2   1   5      -2.46016228        -7562.723     0.333
   4   3p3/2  1/2  -2   2      -2.38344851         1428.184     0.333
   4   3p1/2  1/2   1   2      -2.46016313         7562.804    -0.333
   4   3p3/2  3/2  -2   2      -2.38344766         4284.671     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873431      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873431       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666510       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666510        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758255        -3546.779    -1.000
   5   2p3/2 -1/2  -2   1      -3.97758254        -1182.260    -0.333
   5   2p1/2 -1/2   1   4      -4.00993332        -6010.056     0.333
   5   2p3/2  1/2  -2   1      -3.97758254         1182.260     0.333
   5   2p1/2  1/2   1   1      -4.00993332         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758254         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000015

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568222     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568221      1761353.914     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818679      -154128.831    -0.999
   6   2s1/2  1/2  -1   1     -38.15818683       154128.831     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083728       -25845.942    -0.998
   6   2p3/2 -1/2  -2   1     -31.29083729        -8615.314    -0.333
   6   2p1/2 -1/2   1   4     -31.71382762       -45067.164     0.332
   6   2p3/2  1/2  -2   1     -31.29083730         8615.314     0.333
   6   2p1/2  1/2   1   1     -31.71382761        45067.164    -0.332
   6   2p3/2  3/2  -2   1     -31.29083731        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989156       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989168        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624876        -2973.870    -1.000
   6   3p3/2 -1/2  -2   2      -1.65624880         -991.290    -0.333
   6   3p1/2 -1/2   1   4      -1.70449821        -5199.910     0.333
   6   3p3/2  1/2  -2   2      -1.65624884          991.290     0.333
   6   3p1/2  1/2   1   2      -1.70449817         5199.910    -0.333
   6   3p3/2  3/2  -2   2      -1.65624887         2973.870     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314658     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05314657      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904907      -180158.046    -0.998
   7   2s1/2  1/2  -1   2     -43.00904949       180158.043     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.61304409       -30275.982    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304420       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13333393       -53013.268     0.332
   7   2p3/2  1/2  -2   2     -35.61304431        10091.999     0.333
   7   2p1/2  1/2   1   2     -36.13333382        53013.257    -0.332
   7   2p3/2  3/2  -2   1     -35.61304442        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215419       -25412.107    -1.000
   7   3s1/2  1/2  -1   2      -3.95215526        25412.107     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341490        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341525        -1201.681    -0.333
   7   3p1/2 -1/2   1   5      -2.09496548        -6332.111     0.333
   7   3p3/2  1/2  -2   2      -2.03341560         1201.715     0.333
   7   3p1/2  1/2   1   2      -2.09496513         6332.076    -0.333
   7   3p3/2  3/2  -2   2      -2.03341595         3605.094     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851247     -2312161.978    -0.990
   8   1s1/2  1/2  -1   1    -430.21851248      2312161.977     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.06303362      -209110.238    -0.998
   8   2s1/2  1/2  -1   2     -48.06303589       209110.225     0.998
                                                     -0.013     0.000

   8   2p3/2 -3/2  -2   9     -40.11772033       -35186.807    -0.998
   8   2p3/2 -1/2  -2   3     -40.11772092       -11728.908    -0.333
   8   2p1/2 -1/2   1   5     -40.75131997       -61883.606     0.332
   8   2p3/2  1/2  -2   2     -40.11772151        11728.963     0.333
   8   2p1/2  1/2   1   2     -40.75131939        61883.553    -0.332
   8   2p3/2  3/2  -2   2     -40.11772210        35186.805     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50111806       -29952.308    -1.000
   8   3s1/2  1/2  -1   3      -4.50112337        29952.313     1.000
                                                      0.006    -0.000

   8   3p3/2 -3/2  -2  14      -2.39348156        -4287.729    -1.000
   8   3p3/2 -1/2  -2   3      -2.39348328        -1429.162    -0.333
   8   3p1/2 -1/2   1   5      -2.47026551        -7568.013     0.333
   8   3p3/2  1/2  -2   2      -2.39348500         1429.324     0.333
   8   3p1/2  1/2   1   2      -2.47026378         7567.849    -0.333
   8   3p3/2  3/2  -2   2      -2.39348672         4287.730     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.007
                                      (S)            -0.007
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -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       -0.0321211442
                  INT       -0.0321211442     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000578
                  INT       -0.0000000578     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   1.0000000234
 IT   2  charge   DNS       -0.0280260283
                  INT       -0.0280260283     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000740
                  INT       -0.0000000740     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000336
                  INT       -0.0000000336     RAT   0.9999999995
 IT   3  charge   DNS       -0.0032037399
                  INT       -0.0032037399     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000012716
                  INT       -0.0000012716     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000315
                  INT        0.0000000315     RAT   0.9999999991
 IT   4  charge   DNS        0.0133033157
                  INT        0.0133033157     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000014323
                  INT       -0.0000014323     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000017
                  INT        0.0000000017     RAT   0.9999999483
 IT   5  charge   DNS       -0.0326983876
                  INT       -0.0326983876     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000558
                  INT       -0.0000000558     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   1.0000000021
 IT   6  charge   DNS       -0.0482349815
                  INT       -0.0482349815     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003068
                  INT       -0.0000003068     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000099
                  INT        0.0000000099     RAT   0.9999999998
 IT   7  charge   DNS       -0.0396105262
                  INT       -0.0396105262     RAT   1.0000000000
 IT   7  spin     DNS        0.0000001781
                  INT        0.0000001781     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000297
                  INT       -0.0000000297     RAT   1.0000000005
 IT   8  charge   DNS       -0.0221179952
                  INT       -0.0221179952     RAT   1.0000000000
 IT   8  spin     DNS        0.0000020242
                  INT        0.0000020242     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001019
                  INT       -0.0000001019     RAT   0.9999999993

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999518
 <SCF>:     TOTDOSEF    31.3324792086  TOTDOSEFX   31.3324792086

 <CHRDNS>:  TOTNOS       8.9999999518  DQ          -0.0000000482
 <CHRDNS>:  TOTDOS      31.3324792086  TOTDOSX     31.3324792086


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000005 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873702


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28614233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7371   0.6657   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0002  -0.0000   0.00001 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.21300437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0001  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.86275269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0001  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0001  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         3.49914929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26768262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0001  -0.0000  -0.00000  0.00000     0.00 cor   -0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0001  -0.0000  -0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.16561761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0002   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0002   0.0000  -0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.80905285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0001   0.0001   0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0002   0.0001   0.00003 -0.00000     0.00 v+c   -0.00
 E_band         3.45958601 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608308 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679004697442     
 <SCF>:   QEL    21.898326098997277     
 <SCF>:   QEL    22.991718922370843     
 <SCF>:   QEL    24.070928262754450     
 <SCF>:   QEL    13.009002064080716     
 <SCF>:   QEL    21.932544144189176     
 <SCF>:   QEL    23.023729223773195     
 <SCF>:   QEL    24.104153377188428     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167   0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828   0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373   0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415   0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.2183D-07     B =  1.7074D-07
     rms-error for type  2:  V =  3.5124D-07     B =  5.7770D-07
     rms-error for type  3:  V =  3.2780D-07     B =  1.0355D-06
     rms-error for type  4:  V =  2.3104D-07     B =  2.5756D-07
     rms-error for type  5:  V =  4.7841D-07     B =  4.0094D-07
     rms-error for type  6:  V =  2.7303D-07     B =  2.8421D-07
     rms-error for type  7:  V =  4.0449D-07     B =  4.1564D-07
     rms-error for type  8:  V =  5.6076D-07     B =  4.5363D-07
     iter. 161     average:  V =  5.6076D-07     B =  1.0355D-06

     execution time for last iteration        11.933 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 161 ERR 0.561E-06 0.104E-05 EF  0.69874  0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063035     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751320
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929985      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929984       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230238       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230237        23338.528     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307492        -3544.220    -1.000
   1   2p3/2 -1/2  -2   1      -3.96307492        -1181.407    -0.333
   1   2p1/2 -1/2   1   4      -3.99540058        -6005.763     0.333
   1   2p3/2  1/2  -2   1      -3.96307491         1181.407     0.333
   1   2p1/2  1/2   1   1      -3.99540058         6005.763    -0.333
   1   2p3/2  3/2  -2   1      -3.96307491         3544.220     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62506996     -1761355.326    -0.992
   2   1s1/2  1/2  -1   1    -355.62506996      1761355.326     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584043      -154129.723    -0.999
   2   2s1/2  1/2  -1   1     -38.13584031       154129.724     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867231       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867228        -8615.468    -0.333
   2   2p1/2 -1/2   1   6     -31.69167172       -45067.980     0.332
   2   2p3/2  1/2  -2   2     -31.26867225         8615.465     0.333
   2   2p1/2  1/2   1   2     -31.69167175        45067.983    -0.332
   2   2p3/2  3/2  -2   1     -31.26867222        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274902       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274870        21224.902     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64060335        -2967.223    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060325         -989.080    -0.333
   2   3p1/2 -1/2   1   5      -1.68871697        -5188.571     0.333
   2   3p3/2  1/2  -2   6      -1.64060314          989.069     0.333
   2   3p1/2  1/2   1   2      -1.68871708         5188.582    -0.333
   2   3p3/2  3/2  -2   2      -1.64060303         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353599     -2023733.334    -0.991
   3   1s1/2  1/2  -1   1    -392.03353599      2023733.334     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893060      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.98892988       180157.956     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.59298958       -30276.092    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298939       -10092.040    -0.333
   3   2p1/2 -1/2   1   5     -36.11328131       -53013.459     0.332
   3   2p3/2  1/2  -2   2     -35.59298920        10092.022     0.333
   3   2p1/2  1/2   1   2     -36.11328149        53013.477    -0.332
   3   2p3/2  3/2  -2   1     -35.59298901        30276.093     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547063       -25390.278    -1.000
   3   3s1/2  1/2  -1   2      -3.93546875        25390.277     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01777362        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777301        -1199.957    -0.333
   3   3p1/2 -1/2   1   5      -2.07921324        -6323.025     0.333
   3   3p3/2  1/2  -2   2      -2.01777239         1199.896     0.333
   3   3p1/2  1/2   1   2      -2.07921385         6323.086    -0.333
   3   3p3/2  3/2  -2   2      -2.01777178         3599.779     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    -430.20577183     -2312159.717    -0.990
   4   1s1/2  1/2  -1   1    -430.20577182      2312159.717     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104456      -209109.178    -0.998
   4   2s1/2  1/2  -1   2     -48.05104345       209109.184     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10567831       -35186.545    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567802       -11728.862    -0.333
   4   2p1/2 -1/2   1   5     -40.73927074       -61883.106     0.332
   4   2p3/2  1/2  -2   2     -40.10567773        11728.835     0.333
   4   2p1/2  1/2   1   2     -40.73927102        61883.132    -0.332
   4   2p3/2  3/2  -2   1     -40.10567744        35186.546     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050335       -29940.828    -1.000
   4   3s1/2  1/2  -1   2      -4.49050074        29940.825     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  14      -2.38345020        -4284.671    -1.000
   4   3p3/2 -1/2  -2   3      -2.38344935        -1428.264    -0.333
   4   3p1/2 -1/2   1   5      -2.46016228        -7562.723     0.333
   4   3p3/2  1/2  -2   2      -2.38344850         1428.184     0.333
   4   3p1/2  1/2   1   2      -2.46016313         7562.804    -0.333
   4   3p3/2  3/2  -2   2      -2.38344766         4284.671     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873432      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873432       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666510       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666510        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758255        -3546.779    -1.000
   5   2p3/2 -1/2  -2   1      -3.97758255        -1182.260    -0.333
   5   2p1/2 -1/2   1   4      -4.00993332        -6010.056     0.333
   5   2p3/2  1/2  -2   1      -3.97758254         1182.260     0.333
   5   2p1/2  1/2   1   1      -4.00993332         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758254         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000014

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568230     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568229      1761353.914     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818682      -154128.831    -0.999
   6   2s1/2  1/2  -1   1     -38.15818686       154128.831     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083731       -25845.942    -0.998
   6   2p3/2 -1/2  -2   1     -31.29083732        -8615.314    -0.333
   6   2p1/2 -1/2   1   4     -31.71382765       -45067.164     0.332
   6   2p3/2  1/2  -2   1     -31.29083733         8615.314     0.333
   6   2p1/2  1/2   1   1     -31.71382764        45067.164    -0.332
   6   2p3/2  3/2  -2   1     -31.29083734        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989156       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989168        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624876        -2973.870    -1.000
   6   3p3/2 -1/2  -2   2      -1.65624880         -991.290    -0.333
   6   3p1/2 -1/2   1   4      -1.70449821        -5199.910     0.333
   6   3p3/2  1/2  -2   2      -1.65624884          991.290     0.333
   6   3p1/2  1/2   1   2      -1.70449817         5199.910    -0.333
   6   3p3/2  3/2  -2   2      -1.65624887         2973.870     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314666     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05314665      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904910      -180158.046    -0.998
   7   2s1/2  1/2  -1   2     -43.00904952       180158.044     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.61304413       -30275.982    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304424       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13333396       -53013.268     0.332
   7   2p3/2  1/2  -2   2     -35.61304435        10091.999     0.333
   7   2p1/2  1/2   1   2     -36.13333386        53013.258    -0.332
   7   2p3/2  3/2  -2   1     -35.61304446        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215419       -25412.107    -1.000
   7   3s1/2  1/2  -1   2      -3.95215526        25412.107     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341491        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341525        -1201.681    -0.333
   7   3p1/2 -1/2   1   5      -2.09496548        -6332.111     0.333
   7   3p3/2  1/2  -2   2      -2.03341560         1201.715     0.333
   7   3p1/2  1/2   1   2      -2.09496513         6332.076    -0.333
   7   3p3/2  3/2  -2   2      -2.03341595         3605.094     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851236     -2312161.978    -0.990
   8   1s1/2  1/2  -1   1    -430.21851236      2312161.977     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.06303357      -209110.237    -0.998
   8   2s1/2  1/2  -1   2     -48.06303584       209110.225     0.998
                                                     -0.013     0.000

   8   2p3/2 -3/2  -2   9     -40.11772027       -35186.807    -0.998
   8   2p3/2 -1/2  -2   3     -40.11772086       -11728.908    -0.333
   8   2p1/2 -1/2   1   5     -40.75131991       -61883.606     0.332
   8   2p3/2  1/2  -2   2     -40.11772145        11728.963     0.333
   8   2p1/2  1/2   1   2     -40.75131933        61883.553    -0.332
   8   2p3/2  3/2  -2   2     -40.11772205        35186.805     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50111806       -29952.308    -1.000
   8   3s1/2  1/2  -1   3      -4.50112337        29952.313     1.000
                                                      0.006    -0.000

   8   3p3/2 -3/2  -2  14      -2.39348156        -4287.729    -1.000
   8   3p3/2 -1/2  -2   3      -2.39348328        -1429.162    -0.333
   8   3p1/2 -1/2   1   5      -2.47026551        -7568.013     0.333
   8   3p3/2  1/2  -2   2      -2.39348500         1429.324     0.333
   8   3p1/2  1/2   1   2      -2.47026378         7567.850    -0.333
   8   3p3/2  3/2  -2   2      -2.39348671         4287.730     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.007
                                      (S)            -0.007
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -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       -0.0321211445
                  INT       -0.0321211445     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000576
                  INT       -0.0000000576     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   1.0000000042
 IT   2  charge   DNS       -0.0280260269
                  INT       -0.0280260269     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000740
                  INT       -0.0000000740     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000000335
                  INT       -0.0000000335     RAT   1.0000000004
 IT   3  charge   DNS       -0.0032037388
                  INT       -0.0032037388     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000012674
                  INT       -0.0000012674     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000314
                  INT        0.0000000314     RAT   1.0000000005
 IT   4  charge   DNS        0.0133033154
                  INT        0.0133033154     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000014299
                  INT       -0.0000014299     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000017
                  INT        0.0000000017     RAT   0.9999999852
 IT   5  charge   DNS       -0.0326983877
                  INT       -0.0326983877     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000557
                  INT       -0.0000000557     RAT   0.9999999997
 IT   5  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   0.9999999960
 IT   6  charge   DNS       -0.0482349815
                  INT       -0.0482349815     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003057
                  INT       -0.0000003057     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000099
                  INT        0.0000000099     RAT   1.0000000021
 IT   7  charge   DNS       -0.0396105272
                  INT       -0.0396105272     RAT   1.0000000000
 IT   7  spin     DNS        0.0000001771
                  INT        0.0000001771     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000296
                  INT       -0.0000000296     RAT   1.0000000002
 IT   8  charge   DNS       -0.0221179961
                  INT       -0.0221179961     RAT   1.0000000000
 IT   8  spin     DNS        0.0000020230
                  INT        0.0000020230     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001018
                  INT       -0.0000001018     RAT   1.0000000008

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999977
 <SCF>:     TOTDOSEF    31.3324786564  TOTDOSEFX   31.3324786564

 <CHRDNS>:  TOTNOS       8.9999999977  DQ          -0.0000000023
 <CHRDNS>:  TOTDOS      31.3324786564  TOTDOSX     31.3324786564


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000000 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873702


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28614233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7371   0.6657   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0002  -0.0000   0.00001 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.21300437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0001  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.86275270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0001  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0001  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         3.49914930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26768261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0001  -0.0000  -0.00000  0.00000     0.00 cor   -0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0001  -0.0000  -0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.16561761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0002   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0002   0.0000  -0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.80905284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0001   0.0001   0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0002   0.0001   0.00003 -0.00000     0.00 v+c   -0.00
 E_band         3.45958601 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608308 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679006444129     
 <SCF>:   QEL    21.898326094798005     
 <SCF>:   QEL    22.991718936972028     
 <SCF>:   QEL    24.070928275682480     
 <SCF>:   QEL    13.009002060818400     
 <SCF>:   QEL    21.932544146014859     
 <SCF>:   QEL    23.023729198864483     
 <SCF>:   QEL    24.104153376380395     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832  -0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093  -0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  4.3311D-07     B =  1.6334D-07
     rms-error for type  2:  V =  2.7181D-07     B =  5.5839D-07
     rms-error for type  3:  V =  2.5361D-07     B =  1.0151D-06
     rms-error for type  4:  V =  2.1010D-07     B =  2.4784D-07
     rms-error for type  5:  V =  4.5968D-07     B =  3.8754D-07
     rms-error for type  6:  V =  1.9519D-07     B =  2.7420D-07
     rms-error for type  7:  V =  2.0305D-07     B =  4.1049D-07
     rms-error for type  8:  V =  5.9015D-07     B =  4.3479D-07
     iter. 162     average:  V =  5.9015D-07     B =  1.0151D-06

     execution time for last iteration        11.945 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 162 ERR 0.590E-06 0.102E-05 EF  0.69874  0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.641

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.389300     2     2    core     -
          Al     1  13   2  s  1/2      -6.752302     2     4    core     -
          Al     1  13   2  p  1/2      -3.995401
          Al     1  13   2  p  3/2      -3.963075     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625070     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135840     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691672
          Ti     2  22   2  p  3/2     -31.268672     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688717
          Ti     2  22   3  p  3/2      -1.640603     6    18    core     -

          V      3  23   1  s  1/2    -392.033536     2     2    core     -
          V      3  23   2  s  1/2     -42.988930     2     4    core     -
          V      3  23   2  p  1/2     -36.113281
          V      3  23   2  p  3/2     -35.592989     6    10    core     -
          V      3  23   3  s  1/2      -3.935470     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017773     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739271
          Cr     4  24   2  p  3/2     -40.105678     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490502     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460163
          Cr     4  24   3  p  3/2      -2.383449     6    18    core     -

          Al     5  13   1  s  1/2    -109.408734     2     2    core     -
          Al     5  13   2  s  1/2      -6.766665     2     4    core     -
          Al     5  13   2  p  1/2      -4.009933
          Al     5  13   2  p  3/2      -3.977583     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158187     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713828
          Ti     6  22   2  p  3/2     -31.290837     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704498
          Ti     6  22   3  p  3/2      -1.656249     6    18    core     -

          V      7  23   1  s  1/2    -392.053147     2     2    core     -
          V      7  23   2  s  1/2     -43.009049     2     4    core     -
          V      7  23   2  p  1/2     -36.133334
          V      7  23   2  p  3/2     -35.613044     6    10    core     -
          V      7  23   3  s  1/2      -3.952155     2    12    core     -
          V      7  23   3  p  1/2      -2.094965
          V      7  23   3  p  3/2      -2.033415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063035     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751319
          Cr     8  24   2  p  3/2     -40.117721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501121     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470265
          Cr     8  24   3  p  3/2      -2.393484     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38929983      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929982       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230238       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230237        23338.528     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307492        -3544.220    -1.000
   1   2p3/2 -1/2  -2   1      -3.96307492        -1181.407    -0.333
   1   2p1/2 -1/2   1   4      -3.99540058        -6005.763     0.333
   1   2p3/2  1/2  -2   1      -3.96307491         1181.407     0.333
   1   2p1/2  1/2   1   1      -3.99540058         6005.763    -0.333
   1   2p3/2  3/2  -2   1      -3.96307491         3544.220     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62506980     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506980      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584037      -154129.723    -0.999
   2   2s1/2  1/2  -1   1     -38.13584026       154129.723     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867225       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867222        -8615.468    -0.333
   2   2p1/2 -1/2   1   6     -31.69167166       -45067.980     0.332
   2   2p3/2  1/2  -2   2     -31.26867219         8615.465     0.333
   2   2p1/2  1/2   1   2     -31.69167168        45067.983    -0.332
   2   2p3/2  3/2  -2   1     -31.26867216        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274902       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274870        21224.902     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64060335        -2967.222    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060324         -989.080    -0.333
   2   3p1/2 -1/2   1   5      -1.68871697        -5188.571     0.333
   2   3p3/2  1/2  -2   6      -1.64060314          989.069     0.333
   2   3p1/2  1/2   1   2      -1.68871707         5188.582    -0.333
   2   3p3/2  3/2  -2   2      -1.64060304         2967.222     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03353580     -2023733.334    -0.991
   3   1s1/2  1/2  -1   1    -392.03353579      2023733.334     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893052      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.98892981       180157.956     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.59298949       -30276.092    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298931       -10092.040    -0.333
   3   2p1/2 -1/2   1   5     -36.11328123       -53013.459     0.332
   3   2p3/2  1/2  -2   2     -35.59298912        10092.022     0.333
   3   2p1/2  1/2   1   2     -36.11328141        53013.477    -0.332
   3   2p3/2  3/2  -2   1     -35.59298893        30276.093     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547061       -25390.278    -1.000
   3   3s1/2  1/2  -1   2      -3.93546876        25390.277     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01777360        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777300        -1199.956    -0.333
   3   3p1/2 -1/2   1   5      -2.07921324        -6323.026     0.333
   3   3p3/2  1/2  -2   2      -2.01777240         1199.897     0.333
   3   3p1/2  1/2   1   2      -2.07921384         6323.086    -0.333
   3   3p3/2  3/2  -2   2      -2.01777179         3599.779     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    -430.20577171     -2312159.717    -0.990
   4   1s1/2  1/2  -1   1    -430.20577170      2312159.717     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104452      -209109.178    -0.998
   4   2s1/2  1/2  -1   2     -48.05104341       209109.184     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10567826       -35186.545    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567797       -11728.862    -0.333
   4   2p1/2 -1/2   1   5     -40.73927068       -61883.106     0.332
   4   2p3/2  1/2  -2   2     -40.10567768        11728.835     0.333
   4   2p1/2  1/2   1   2     -40.73927096        61883.132    -0.332
   4   2p3/2  3/2  -2   1     -40.10567739        35186.546     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050335       -29940.828    -1.000
   4   3s1/2  1/2  -1   2      -4.49050074        29940.825     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  14      -2.38345019        -4284.671    -1.000
   4   3p3/2 -1/2  -2   3      -2.38344935        -1428.264    -0.333
   4   3p1/2 -1/2   1   5      -2.46016227        -7562.723     0.333
   4   3p3/2  1/2  -2   2      -2.38344850         1428.184     0.333
   4   3p1/2  1/2   1   2      -2.46016312         7562.804    -0.333
   4   3p3/2  3/2  -2   2      -2.38344765         4284.671     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40873432      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873432       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666511       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666511        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758255        -3546.779    -1.000
   5   2p3/2 -1/2  -2   1      -3.97758255        -1182.260    -0.333
   5   2p1/2 -1/2   1   4      -4.00993332        -6010.056     0.333
   5   2p3/2  1/2  -2   1      -3.97758255         1182.260     0.333
   5   2p1/2  1/2   1   1      -4.00993332         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758255         3546.779     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000013

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64568249     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568248      1761353.914     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818688      -154128.831    -0.999
   6   2s1/2  1/2  -1   1     -38.15818692       154128.831     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083739       -25845.942    -0.998
   6   2p3/2 -1/2  -2   1     -31.29083739        -8615.314    -0.333
   6   2p1/2 -1/2   1   4     -31.71382772       -45067.164     0.332
   6   2p3/2  1/2  -2   1     -31.29083740         8615.314     0.333
   6   2p1/2  1/2   1   1     -31.71382772        45067.164    -0.332
   6   2p3/2  3/2  -2   1     -31.29083741        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989157       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989167        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624877        -2973.870    -1.000
   6   3p3/2 -1/2  -2   2      -1.65624880         -991.290    -0.333
   6   3p1/2 -1/2   1   4      -1.70449821        -5199.910     0.333
   6   3p3/2  1/2  -2   2      -1.65624883          991.290     0.333
   6   3p1/2  1/2   1   2      -1.70449818         5199.910    -0.333
   6   3p3/2  3/2  -2   2      -1.65624887         2973.870     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314685     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05314685      2023733.556     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904918      -180158.046    -0.998
   7   2s1/2  1/2  -1   2     -43.00904959       180158.044     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.61304423       -30275.982    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304433       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13333405       -53013.268     0.332
   7   2p3/2  1/2  -2   2     -35.61304444        10091.999     0.333
   7   2p1/2  1/2   1   2     -36.13333395        53013.258    -0.332
   7   2p3/2  3/2  -2   1     -35.61304454        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215421       -25412.107    -1.000
   7   3s1/2  1/2  -1   2      -3.95215525        25412.108     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341492        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341526        -1201.681    -0.333
   7   3p1/2 -1/2   1   5      -2.09496548        -6332.110     0.333
   7   3p3/2  1/2  -2   2      -2.03341560         1201.715     0.333
   7   3p1/2  1/2   1   2      -2.09496514         6332.077    -0.333
   7   3p3/2  3/2  -2   2      -2.03341594         3605.094     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21851209     -2312161.977    -0.990
   8   1s1/2  1/2  -1   1    -430.21851210      2312161.977     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.06303346      -209110.237    -0.998
   8   2s1/2  1/2  -1   2     -48.06303572       209110.224     0.998
                                                     -0.013     0.000

   8   2p3/2 -3/2  -2   9     -40.11772014       -35186.807    -0.998
   8   2p3/2 -1/2  -2   3     -40.11772073       -11728.908    -0.333
   8   2p1/2 -1/2   1   5     -40.75131978       -61883.606     0.332
   8   2p3/2  1/2  -2   2     -40.11772132        11728.963     0.333
   8   2p1/2  1/2   1   2     -40.75131920        61883.553    -0.332
   8   2p3/2  3/2  -2   2     -40.11772191        35186.805     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50111806       -29952.307    -1.000
   8   3s1/2  1/2  -1   2      -4.50112336        29952.313     1.000
                                                      0.006    -0.000

   8   3p3/2 -3/2  -2  14      -2.39348156        -4287.729    -1.000
   8   3p3/2 -1/2  -2   3      -2.39348327        -1429.162    -0.333
   8   3p1/2 -1/2   1   5      -2.47026550        -7568.013     0.333
   8   3p3/2  1/2  -2   2      -2.39348499         1429.324     0.333
   8   3p1/2  1/2   1   2      -2.47026378         7567.850    -0.333
   8   3p3/2  3/2  -2   2      -2.39348671         4287.730     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.007
                                      (S)            -0.007
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -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       -0.0321211445
                  INT       -0.0321211445     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000571
                  INT       -0.0000000571     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000014
                  INT        0.0000000014     RAT   1.0000000068
 IT   2  charge   DNS       -0.0280260266
                  INT       -0.0280260266     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000740
                  INT       -0.0000000740     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000000335
                  INT       -0.0000000335     RAT   1.0000000003
 IT   3  charge   DNS       -0.0032037391
                  INT       -0.0032037391     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000012571
                  INT       -0.0000012571     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000310
                  INT        0.0000000310     RAT   1.0000000002
 IT   4  charge   DNS        0.0133033152
                  INT        0.0133033152     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000014238
                  INT       -0.0000014238     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000015
                  INT        0.0000000015     RAT   1.0000000574
 IT   5  charge   DNS       -0.0326983877
                  INT       -0.0326983877     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000554
                  INT       -0.0000000554     RAT   1.0000000007
 IT   5  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   1.0000000039
 IT   6  charge   DNS       -0.0482349817
                  INT       -0.0482349817     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003031
                  INT       -0.0000003031     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000098
                  INT        0.0000000098     RAT   1.0000000004
 IT   7  charge   DNS       -0.0396105270
                  INT       -0.0396105270     RAT   1.0000000000
 IT   7  spin     DNS        0.0000001744
                  INT        0.0000001744     RAT   1.0000000001
 IT   7  orbital  DNS       -0.0000000293
                  INT       -0.0000000293     RAT   0.9999999990
 IT   8  charge   DNS       -0.0221179955
                  INT       -0.0221179955     RAT   1.0000000000
 IT   8  spin     DNS        0.0000020197
                  INT        0.0000020197     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001015
                  INT       -0.0000001015     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999962
 <SCF>:     TOTDOSEF    31.3324786965  TOTDOSEFX   31.3324786965

 <CHRDNS>:  TOTNOS       8.9999999962  DQ          -0.0000000038
 <CHRDNS>:  TOTDOS      31.3324786965  TOTDOSX     31.3324786965


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000000 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69873702


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1412   1.0515    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6245   1.5356    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.5437   0.3248    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3748   0.0597    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.6842   2.9717    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28614233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1805   0.5633   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7371   0.6657   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.9873   2.6026   -0.0002  -0.0000   0.00001 -0.00000    -0.00 cor    0.00
  f    0.3878   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2927   3.8983   -0.0002  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.21300438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1754   0.6060    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5586   0.7313   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.2068   3.5910   -0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3736   0.0634    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.3143   4.9917   -0.0001  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.86275270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   0.6388    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4968   0.7718   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.1888   4.5998    0.0001  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3599   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.2207   6.0709    0.0001  -0.0000  -0.00001  0.00000    -0.00 v+c    0.00
 E_band         3.49914929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2368   1.0416    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.5604   1.5397    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9455   0.3653   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3527   0.0623   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.0954   3.0090    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26768261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.5531    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.2118   0.7197    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.4535   2.5913    0.0001  -0.0000  -0.00000  0.00000     0.00 cor   -0.00
  f    0.3844   0.0685   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.2741   3.9325    0.0001  -0.0000  -0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.16561760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.5940    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.1073   0.7788    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.1901   3.5855    0.0002   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3690   0.0654   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.8922   5.0237    0.0002   0.0000  -0.00000 -0.00000     0.00 v+c   -0.00
 E_band         2.80905285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.6230    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.0896   0.8112    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2329   4.6075    0.0001   0.0001   0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3544   0.0625   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9080   6.1042    0.0002   0.0001   0.00003 -0.00000     0.00 v+c   -0.00
 E_band         3.45958602 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.3325   9.0000             0.0000           -0.00000
 E_band         4.88608308 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.971679012357482     
 <SCF>:   QEL    21.898326105441576     
 <SCF>:   QEL    22.991718935523060     
 <SCF>:   QEL    24.070928262918677     
 <SCF>:   QEL    13.009002051587967     
 <SCF>:   QEL    21.932544134310152     
 <SCF>:   QEL    23.023729213973340     
 <SCF>:   QEL    24.104153381801435     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97168  -0.02832   0.00000    1  -0.00607   0.00425
       2   721  22  21.89833  -0.10167  -0.00000    1  -0.00607   0.00425
       3   721  23  22.99172  -0.00828  -0.00000    1  -0.00607   0.00425
       4   721  24  24.07093   0.07093   0.00000    1  -0.00607   0.00425
       5   721  13  13.00900   0.00900  -0.00000    2   0.00607  -0.00425
       6   721  22  21.93254  -0.06746  -0.00000    2   0.00607  -0.00425
       7   721  23  23.02373   0.02373  -0.00000    2   0.00607  -0.00425
       8   721  24  24.10415   0.10415  -0.00000    2   0.00607  -0.00425

     total energy       -3090.30107344

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750821
 *******************************************************************************

     rms-error for type  1:  V =  3.4301D-07     B =  1.4568D-07
     rms-error for type  2:  V =  3.0586D-07     B =  5.1191D-07
     rms-error for type  3:  V =  2.3880D-07     B =  9.6549D-07
     rms-error for type  4:  V =  2.2397D-07     B =  2.2482D-07
     rms-error for type  5:  V =  3.8666D-07     B =  3.5539D-07
     rms-error for type  6:  V =  2.7929D-07     B =  2.5006D-07
     rms-error for type  7:  V =  3.3013D-07     B =  3.9807D-07
     rms-error for type  8:  V =  5.7922D-07     B =  3.8979D-07
     iter. 163     average:  V =  5.7922D-07     B =  9.6549D-07

     execution time for last iteration        11.934 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 163 ERR 0.579E-06 0.965E-06 EF  0.69874  0.00000 D  31.332 M   0.0000  -0.0000
     ETOT      -3090.30107344    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       2021.840 sec
                         WALL      2036.025 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

